Mercurial > repos > tomnl > mspurity_createmsp

comparison test-data/createMSP_output_av_intra.msp @ 1:6d1312ad450c draft

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planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit e67cf7a95ce430d1d373c03992a615da2f3eeeb1
author tomnl
date Tue, 04 Jun 2019 10:42:27 -0400
parents df2efceff4cd
children 5dd61e94d70d
comparison
equal deleted inserted replaced
0:df2efceff4cd 1:6d1312ad450c
1 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:1 1 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:1
2 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 2 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
3 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 3 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
4 XCMS groupid (grpid): 12 4 XCMS groupid (grpid): 12
5 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 5 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
6 PK$NUM_PEAK: 1
7 PK$PEAK: m/z int. rel.int.
8 112.050888061523 440629.6875 100
9
10 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:1
11 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
12 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
13 XCMS groupid (grpid): 12
14 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
15 PK$NUM_PEAK: 1 6 PK$NUM_PEAK: 1
16 PK$PEAK: m/z int. rel.int. 7 PK$PEAK: m/z int. rel.int.
17 112.050888061523 440629.6875 100 8 112.050888061523 440629.6875 100
18 9
19 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:2 10 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:2
20 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 11 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
21 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 12 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
22 XCMS groupid (grpid): 12 13 XCMS groupid (grpid): 12
23 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 14 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
24 PK$NUM_PEAK: 2
25 PK$PEAK: m/z int. rel.int.
26 112.050880432129 565117.25 100
27 126.53768157959 2499.31469726562 0.44
28
29 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:2
30 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
31 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
32 XCMS groupid (grpid): 12
33 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
34 PK$NUM_PEAK: 2 15 PK$NUM_PEAK: 2
35 PK$PEAK: m/z int. rel.int. 16 PK$PEAK: m/z int. rel.int.
36 112.050880432129 565117.25 100 17 112.050880432129 565117.25 100
37 126.53768157959 2499.31469726562 0.44 18 126.53768157959 2499.31469726562 0.44
38 19
39 RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:1 20 RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:1
40 MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282 21 MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282
41 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 22 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
42 XCMS groupid (grpid): 14 23 XCMS groupid (grpid): 14
43 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 24 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
44 PK$NUM_PEAK: 1
45 PK$PEAK: m/z int. rel.int.
46 113.034782409668 13262784 100
47
48 RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:1
49 MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282
50 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
51 XCMS groupid (grpid): 14
52 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
53 PK$NUM_PEAK: 1 25 PK$NUM_PEAK: 1
54 PK$PEAK: m/z int. rel.int. 26 PK$PEAK: m/z int. rel.int.
55 113.034782409668 13262784 100 27 113.034782409668 13262784 100
56 28
57 RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:2 29 RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:2
58 MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282 30 MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282
59 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 31 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
60 XCMS groupid (grpid): 14 32 XCMS groupid (grpid): 14
61 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 33 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
62 PK$NUM_PEAK: 2
63 PK$PEAK: m/z int. rel.int.
64 112.999992370605 67035.0703125 0.84
65 113.034805297852 7964904.5 100
66
67 RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:2
68 MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282
69 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
70 XCMS groupid (grpid): 14
71 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
72 PK$NUM_PEAK: 2 34 PK$NUM_PEAK: 2
73 PK$PEAK: m/z int. rel.int. 35 PK$PEAK: m/z int. rel.int.
74 112.999992370605 67035.0703125 0.84 36 112.999992370605 67035.0703125 0.84
75 113.034805297852 7964904.5 100 37 113.034805297852 7964904.5 100
76 38
77 RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:1 39 RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:1
78 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099 40 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099
79 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 41 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
80 XCMS groupid (grpid): 17 42 XCMS groupid (grpid): 17
81 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 43 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
82 PK$NUM_PEAK: 3
83 PK$PEAK: m/z int. rel.int.
84 116.016784667969 5682.14404296875 3.8
85 116.070899963379 149471.265625 100
86 116.10725402832 6152.61499023438 4.12
87
88 RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:1
89 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099
90 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
91 XCMS groupid (grpid): 17
92 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
93 PK$NUM_PEAK: 3 44 PK$NUM_PEAK: 3
94 PK$PEAK: m/z int. rel.int. 45 PK$PEAK: m/z int. rel.int.
95 116.016784667969 5682.14404296875 3.8 46 116.016784667969 5682.14404296875 3.8
96 116.070899963379 149471.265625 100 47 116.070899963379 149471.265625 100
97 116.10725402832 6152.61499023438 4.12 48 116.10725402832 6152.61499023438 4.12
98 49
99 RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:2 50 RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:2
100 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099 51 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099
101 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 52 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
102 XCMS groupid (grpid): 17 53 XCMS groupid (grpid): 17
103 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 54 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
104 PK$NUM_PEAK: 3
105 PK$PEAK: m/z int. rel.int.
106 116.016510009766 3662.43212890625 2.21
107 116.070892333984 165623.640625 100
108 116.107261657715 6898.55065917969 4.17
109
110 RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:2
111 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099
112 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
113 XCMS groupid (grpid): 17
114 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
115 PK$NUM_PEAK: 3 55 PK$NUM_PEAK: 3
116 PK$PEAK: m/z int. rel.int. 56 PK$PEAK: m/z int. rel.int.
117 116.016510009766 3662.43212890625 2.21 57 116.016510009766 3662.43212890625 2.21
118 116.070892333984 165623.640625 100 58 116.070892333984 165623.640625 100
119 116.107261657715 6898.55065917969 4.17 59 116.107261657715 6898.55065917969 4.17
120 60
121 RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:1 61 RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:1
122 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179 62 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179
123 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 63 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
124 XCMS groupid (grpid): 41 64 XCMS groupid (grpid): 41
125 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 65 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
126 PK$NUM_PEAK: 1
127 PK$PEAK: m/z int. rel.int.
128 132.102035522461 273406.25 100
129
130 RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:1
131 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179
132 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
133 XCMS groupid (grpid): 41
134 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
135 PK$NUM_PEAK: 1 66 PK$NUM_PEAK: 1
136 PK$PEAK: m/z int. rel.int. 67 PK$PEAK: m/z int. rel.int.
137 132.102035522461 273406.25 100 68 132.102035522461 273406.25 100
138 69
139 RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:2 70 RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:2
140 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179 71 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179
141 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 72 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
142 XCMS groupid (grpid): 41 73 XCMS groupid (grpid): 41
143 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 74 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
144 PK$NUM_PEAK: 1
145 PK$PEAK: m/z int. rel.int.
146 132.102035522461 402822.6875 100
147
148 RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:2
149 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179
150 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
151 XCMS groupid (grpid): 41
152 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
153 PK$NUM_PEAK: 1 75 PK$NUM_PEAK: 1
154 PK$PEAK: m/z int. rel.int. 76 PK$PEAK: m/z int. rel.int.
155 132.102035522461 402822.6875 100 77 132.102035522461 402822.6875 100
156 78
157 RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:1 79 RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:1
158 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527 80 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527
159 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 81 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
160 XCMS groupid (grpid): 47 82 XCMS groupid (grpid): 47
161 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 83 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
162 PK$NUM_PEAK: 12 84 PK$NUM_PEAK: 12
163 PK$PEAK: m/z int. rel.int. 85 PK$PEAK: m/z int. rel.int.
164 104.860054016113 30638.400390625 0.18 86 104.860054016113 30638.400390625 0.18
165 110.028198242188 67928.296875 0.4 87 110.028198242188 67928.296875 0.4
166 110.035266876221 733295.444335938 4.35 88 110.035266876221 733295.444335938 4.35
172 136.124038696289 2269.25805664062 0.01 94 136.124038696289 2269.25805664062 0.01
173 137.045845031738 16858602.5 100 95 137.045845031738 16858602.5 100
174 138.030548095703 43127.65234375 0.26 96 138.030548095703 43127.65234375 0.26
175 154.112442016602 2006.76232910156 0.01 97 154.112442016602 2006.76232910156 0.01
176 98
177 RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:1
178 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527
179 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
180 XCMS groupid (grpid): 47
181 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
182 PK$NUM_PEAK: 12
183 PK$PEAK: m/z int. rel.int.
184 104.860054016113 30638.400390625 0.18
185 110.028198242188 67928.296875 0.4
186 110.035266876221 733295.444335938 4.35
187 110.559509277344 33952.66015625 0.2
188 112.050758361816 37811.4998779297 0.22
189 119.035530090332 552159.596679688 3.28
190 127.993309020996 1960.09631347656 0.01
191 128.045852661133 75962.28125 0.45
192 136.124038696289 2269.25805664062 0.01
193 137.045845031738 16858602.5 100
194 138.030548095703 43127.65234375 0.26
195 154.112442016602 2006.76232910156 0.01
196
197 RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:2 99 RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:2
198 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527 100 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527
199 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 101 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
200 XCMS groupid (grpid): 47 102 XCMS groupid (grpid): 47
201 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 103 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
202 PK$NUM_PEAK: 9 104 PK$NUM_PEAK: 9
203 PK$PEAK: m/z int. rel.int. 105 PK$PEAK: m/z int. rel.int.
204 109.06566619873 2550.77392578125 0.04 106 109.06566619873 2550.77392578125 0.04
205 110.035278320312 290341.673828125 4.45 107 110.035278320312 290341.673828125 4.45
206 112.050743103027 12029.1610107422 0.18 108 112.050743103027 12029.1610107422 0.18
209 128.04508972168 18434.0234375 0.28 111 128.04508972168 18434.0234375 0.28
210 137.04581451416 6519742.5 100 112 137.04581451416 6519742.5 100
211 138.029312133789 2125.6455078125 0.03 113 138.029312133789 2125.6455078125 0.03
212 159.283874511719 2343.61376953125 0.04 114 159.283874511719 2343.61376953125 0.04
213 115
214 RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:2
215 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527
216 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
217 XCMS groupid (grpid): 47
218 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
219 PK$NUM_PEAK: 9
220 PK$PEAK: m/z int. rel.int.
221 109.06566619873 2550.77392578125 0.04
222 110.035278320312 290341.673828125 4.45
223 112.050743103027 12029.1610107422 0.18
224 119.020355224609 16488.48828125 0.25
225 119.035415649414 200743.407226562 3.08
226 128.04508972168 18434.0234375 0.28
227 137.04581451416 6519742.5 100
228 138.029312133789 2125.6455078125 0.03
229 159.283874511719 2343.61376953125 0.04
230
231 RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:1 116 RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:1
232 MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982 117 MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982
233 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 118 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
234 XCMS groupid (grpid): 48 119 XCMS groupid (grpid): 48
235 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 120 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
236 PK$NUM_PEAK: 3
237 PK$PEAK: m/z int. rel.int.
238 110.060348510742 36283.7578125 6.69
239 110.072189331055 8668.18530273438 1.6
240 138.054916381836 542459.3125 100
241
242 RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:1
243 MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982
244 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
245 XCMS groupid (grpid): 48
246 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
247 PK$NUM_PEAK: 3 121 PK$NUM_PEAK: 3
248 PK$PEAK: m/z int. rel.int. 122 PK$PEAK: m/z int. rel.int.
249 110.060348510742 36283.7578125 6.69 123 110.060348510742 36283.7578125 6.69
250 110.072189331055 8668.18530273438 1.6 124 110.072189331055 8668.18530273438 1.6
251 138.054916381836 542459.3125 100 125 138.054916381836 542459.3125 100
252 126
253 RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:2 127 RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:2
254 MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982 128 MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982
255 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 129 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
256 XCMS groupid (grpid): 48 130 XCMS groupid (grpid): 48
257 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 131 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
258 PK$NUM_PEAK: 2
259 PK$PEAK: m/z int. rel.int.
260 110.060356140137 32966.80859375 8.97
261 138.054885864258 367633.15625 100
262
263 RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:2
264 MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982
265 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
266 XCMS groupid (grpid): 48
267 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
268 PK$NUM_PEAK: 2 132 PK$NUM_PEAK: 2
269 PK$PEAK: m/z int. rel.int. 133 PK$PEAK: m/z int. rel.int.
270 110.060356140137 32966.80859375 8.97 134 110.060356140137 32966.80859375 8.97
271 138.054885864258 367633.15625 100 135 138.054885864258 367633.15625 100
272 136
273 RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:1 137 RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:1
274 MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006 138 MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006
275 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 139 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
276 XCMS groupid (grpid): 49 140 XCMS groupid (grpid): 49
277 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 141 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
278 PK$NUM_PEAK: 7 142 PK$NUM_PEAK: 7
279 PK$PEAK: m/z int. rel.int. 143 PK$PEAK: m/z int. rel.int.
280 110.035133361816 4197.11962890625 1.03 144 110.035133361816 4197.11962890625 1.03
281 111.032066345215 2933.20043945312 0.72 145 111.032066345215 2933.20043945312 0.72
282 111.03865814209 19436.671875 4.75 146 111.03865814209 19436.671875 4.75
283 120.031585693359 3442.69409179688 0.84 147 120.031585693359 3442.69409179688 0.84
284 120.038940429688 10890.13671875 2.66 148 120.038940429688 10890.13671875 2.66
285 131.267166137695 2650.74243164062 0.65 149 131.267166137695 2650.74243164062 0.65
286 138.049896240234 408864.25 100 150 138.049896240234 408864.25 100
287 151
288 RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:1
289 MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006
290 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
291 XCMS groupid (grpid): 49
292 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
293 PK$NUM_PEAK: 7
294 PK$PEAK: m/z int. rel.int.
295 110.035133361816 4197.11962890625 1.03
296 111.032066345215 2933.20043945312 0.72
297 111.03865814209 19436.671875 4.75
298 120.031585693359 3442.69409179688 0.84
299 120.038940429688 10890.13671875 2.66
300 131.267166137695 2650.74243164062 0.65
301 138.049896240234 408864.25 100
302
303 RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:2 152 RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:2
304 MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006 153 MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006
305 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 154 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
306 XCMS groupid (grpid): 49 155 XCMS groupid (grpid): 49
307 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 156 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
308 PK$NUM_PEAK: 5 157 PK$NUM_PEAK: 5
309 PK$PEAK: m/z int. rel.int. 158 PK$PEAK: m/z int. rel.int.
310 111.032066345215 4279.24560546875 0.77 159 111.032066345215 4279.24560546875 0.77
311 111.038848876953 24677.09765625 4.42 160 111.038848876953 24677.09765625 4.42
312 120.038902282715 18950.03125 3.39 161 120.038902282715 18950.03125 3.39
313 137.396865844727 3584.59228515625 0.64 162 137.396865844727 3584.59228515625 0.64
314 138.05012512207 558628.8125 100 163 138.05012512207 558628.8125 100
315 164
316 RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:2
317 MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006
318 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
319 XCMS groupid (grpid): 49
320 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
321 PK$NUM_PEAK: 5
322 PK$PEAK: m/z int. rel.int.
323 111.032066345215 4279.24560546875 0.77
324 111.038848876953 24677.09765625 4.42
325 120.038902282715 18950.03125 3.39
326 137.396865844727 3584.59228515625 0.64
327 138.05012512207 558628.8125 100
328
329 RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:1 165 RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:1
330 MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286 166 MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286
331 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 167 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
332 XCMS groupid (grpid): 51 168 XCMS groupid (grpid): 51
333 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 169 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
334 PK$NUM_PEAK: 4 170 PK$NUM_PEAK: 4
335 PK$PEAK: m/z int. rel.int. 171 PK$PEAK: m/z int. rel.int.
336 108.959754943848 2408.8056640625 0.09 172 108.959754943848 2408.8056640625 0.09
337 114.089195251465 280537.40625 10.59 173 114.089195251465 280537.40625 10.59
338 140.068115234375 2649786.75 100 174 140.068115234375 2649786.75 100
339 143.032638549805 2735.88037109375 0.1 175 143.032638549805 2735.88037109375 0.1
340 176
341 RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:1
342 MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286
343 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
344 XCMS groupid (grpid): 51
345 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
346 PK$NUM_PEAK: 4
347 PK$PEAK: m/z int. rel.int.
348 108.959754943848 2408.8056640625 0.09
349 114.089195251465 280537.40625 10.59
350 140.068115234375 2649786.75 100
351 143.032638549805 2735.88037109375 0.1
352
353 RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:2 177 RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:2
354 MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286 178 MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286
355 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 179 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
356 XCMS groupid (grpid): 51 180 XCMS groupid (grpid): 51
357 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 181 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
358 PK$NUM_PEAK: 2
359 PK$PEAK: m/z int. rel.int.
360 114.089164733887 856653.625 10.81
361 140.068130493164 7923872 100
362
363 RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:2
364 MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286
365 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
366 XCMS groupid (grpid): 51
367 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
368 PK$NUM_PEAK: 2 182 PK$NUM_PEAK: 2
369 PK$PEAK: m/z int. rel.int. 183 PK$PEAK: m/z int. rel.int.
370 114.089164733887 856653.625 10.81 184 114.089164733887 856653.625 10.81
371 140.068130493164 7923872 100 185 140.068130493164 7923872 100
372 186
373 RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:1 187 RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:1
374 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245 188 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245
375 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 189 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
376 XCMS groupid (grpid): 62 190 XCMS groupid (grpid): 62
377 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 191 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
378 PK$NUM_PEAK: 14 192 PK$NUM_PEAK: 14
379 PK$PEAK: m/z int. rel.int. 193 PK$PEAK: m/z int. rel.int.
380 100.021820068359 11993.6435546875 1 194 100.021820068359 11993.6435546875 1
381 101.070411682129 2306.69653320312 0.19 195 101.070411682129 2306.69653320312 0.19
382 102.055847167969 2466.92114257812 0.21 196 102.055847167969 2466.92114257812 0.21
390 146.059936523438 9525.1728515625 0.8 204 146.059936523438 9525.1728515625 0.8
391 146.117546081543 1193844 100 205 146.117546081543 1193844 100
392 147.075866699219 2905.49487304688 0.24 206 147.075866699219 2905.49487304688 0.24
393 150.785629272461 2500.5302734375 0.21 207 150.785629272461 2500.5302734375 0.21
394 208
395 RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:1
396 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245
397 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
398 XCMS groupid (grpid): 62
399 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
400 PK$NUM_PEAK: 14
401 PK$PEAK: m/z int. rel.int.
402 100.021820068359 11993.6435546875 1
403 101.070411682129 2306.69653320312 0.19
404 102.055847167969 2466.92114257812 0.21
405 108.055770874023 9930.2236328125 0.83
406 118.065433502197 12587.3408203125 1.05
407 125.844314575195 2225.98388671875 0.19
408 128.070991516113 7382.12426757812 0.62
409 130.04956817627 23307.3033447266 1.95
410 130.086532592773 3415.60205078125 0.29
411 146.028610229492 10309.349609375 0.86
412 146.059936523438 9525.1728515625 0.8
413 146.117546081543 1193844 100
414 147.075866699219 2905.49487304688 0.24
415 150.785629272461 2500.5302734375 0.21
416
417 RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:2 209 RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:2
418 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245 210 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245
419 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 211 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
420 XCMS groupid (grpid): 62 212 XCMS groupid (grpid): 62
421 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 213 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
422 PK$NUM_PEAK: 12 214 PK$NUM_PEAK: 12
423 PK$PEAK: m/z int. rel.int. 215 PK$PEAK: m/z int. rel.int.
424 100.021903991699 25367.83984375 0.29 216 100.021903991699 25367.83984375 0.29
425 108.055786132812 12792.4772949219 0.15 217 108.055786132812 12792.4772949219 0.15
426 112.465751647949 20960.951171875 0.24 218 112.465751647949 20960.951171875 0.24
432 144.766357421875 23252.271484375 0.27 224 144.766357421875 23252.271484375 0.27
433 146.028137207031 3722.75390625 0.04 225 146.028137207031 3722.75390625 0.04
434 146.059906005859 12109.3056640625 0.14 226 146.059906005859 12109.3056640625 0.14
435 146.117530822754 8768827.90625 100 227 146.117530822754 8768827.90625 100
436 228
437 RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:2
438 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245
439 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
440 XCMS groupid (grpid): 62
441 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
442 PK$NUM_PEAK: 12
443 PK$PEAK: m/z int. rel.int.
444 100.021903991699 25367.83984375 0.29
445 108.055786132812 12792.4772949219 0.15
446 112.465751647949 20960.951171875 0.24
447 114.566963195801 2266.10009765625 0.03
448 115.129852294922 2413.13818359375 0.03
449 118.06534576416 21870.080078125 0.25
450 128.070281982422 32862.80078125 0.37
451 130.049789428711 2536.23486328125 0.03
452 144.766357421875 23252.271484375 0.27
453 146.028137207031 3722.75390625 0.04
454 146.059906005859 12109.3056640625 0.14
455 146.117530822754 8768827.90625 100
456
457 RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:1 229 RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:1
458 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061 230 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061
459 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 231 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
460 XCMS groupid (grpid): 63 232 XCMS groupid (grpid): 63
461 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 233 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
462 PK$NUM_PEAK: 16 234 PK$NUM_PEAK: 16
463 PK$PEAK: m/z int. rel.int. 235 PK$PEAK: m/z int. rel.int.
464 101.071262359619 3886.935546875 0.12 236 101.071262359619 3886.935546875 0.12
465 102.047164916992 3041.80541992188 0.09 237 102.047164916992 3041.80541992188 0.09
466 102.05525970459 4850.5537109375 0.15 238 102.05525970459 4850.5537109375 0.15
476 136.545654296875 2581.0390625 0.08 248 136.545654296875 2581.0390625 0.08
477 147.043960571289 965761.59375 28.93 249 147.043960571289 965761.59375 28.93
478 147.112770080566 13741.1342773438 0.41 250 147.112770080566 13741.1342773438 0.41
479 160.075386047363 7738.67065429688 0.23 251 160.075386047363 7738.67065429688 0.23
480 252
481 RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:1
482 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061
483 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
484 XCMS groupid (grpid): 63
485 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
486 PK$NUM_PEAK: 16
487 PK$PEAK: m/z int. rel.int.
488 101.071262359619 3886.935546875 0.12
489 102.047164916992 3041.80541992188 0.09
490 102.05525970459 4850.5537109375 0.15
491 103.048835754395 5009.00244140625 0.15
492 103.054618835449 213717.8203125 6.4
493 119.049327850342 3338372.375 100
494 120.011581420898 2644.65014648438 0.08
495 123.77320098877 3188.40380859375 0.1
496 129.069915771484 3654.64453125 0.11
497 130.049987792969 62174.435546875 1.86
498 130.086250305176 102116.14453125 3.06
499 131.550384521484 3396.27563476562 0.1
500 136.545654296875 2581.0390625 0.08
501 147.043960571289 965761.59375 28.93
502 147.112770080566 13741.1342773438 0.41
503 160.075386047363 7738.67065429688 0.23
504
505 RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:2 253 RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:2
506 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061 254 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061
507 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 255 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
508 XCMS groupid (grpid): 63 256 XCMS groupid (grpid): 63
509 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 257 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
510 PK$NUM_PEAK: 19 258 PK$NUM_PEAK: 19
511 PK$PEAK: m/z int. rel.int. 259 PK$PEAK: m/z int. rel.int.
512 101.071437835693 3147.69982910156 0.1 260 101.071437835693 3147.69982910156 0.1
513 102.055274963379 3918.08203125 0.12 261 102.055274963379 3918.08203125 0.12
514 103.054634094238 204152.4375 6.38 262 103.054634094238 204152.4375 6.38
527 147.080383300781 14796.041015625 0.46 275 147.080383300781 14796.041015625 0.46
528 147.112525939941 5690.29125976562 0.18 276 147.112525939941 5690.29125976562 0.18
529 152.669158935547 2885.892578125 0.09 277 152.669158935547 2885.892578125 0.09
530 160.076179504395 3540.6630859375 0.11 278 160.076179504395 3540.6630859375 0.11
531 279
532 RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:2
533 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061
534 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
535 XCMS groupid (grpid): 63
536 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
537 PK$NUM_PEAK: 19
538 PK$PEAK: m/z int. rel.int.
539 101.071437835693 3147.69982910156 0.1
540 102.055274963379 3918.08203125 0.12
541 103.054634094238 204152.4375 6.38
542 112.236755371094 2519.7568359375 0.08
543 119.049350738525 3199771.75 100
544 120.011337280273 3365.046875 0.11
545 124.979553222656 2343.61987304688 0.07
546 126.545722961426 2381.10522460938 0.07
547 129.070236206055 3304.68249511719 0.1
548 129.10237121582 3090.92822265625 0.1
549 130.05004119873 72739.57421875 2.27
550 130.076995849609 5364.62841796875 0.17
551 130.086288452148 88327.84375 2.76
552 147.043998718262 881235.84375 27.54
553 147.079299926758 12881.609375 0.4
554 147.080383300781 14796.041015625 0.46
555 147.112525939941 5690.29125976562 0.18
556 152.669158935547 2885.892578125 0.09
557 160.076179504395 3540.6630859375 0.11
558
559 RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:1 280 RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:1
560 MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669 281 MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669
561 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 282 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
562 XCMS groupid (grpid): 66 283 XCMS groupid (grpid): 66
563 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 284 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
564 PK$NUM_PEAK: 15 285 PK$NUM_PEAK: 15
565 PK$PEAK: m/z int. rel.int. 286 PK$PEAK: m/z int. rel.int.
566 102.001251220703 418360.65625 27.27 287 102.001251220703 418360.65625 27.27
567 102.037628173828 26940.125 1.76 288 102.037628173828 26940.125 1.76
568 102.055305480957 31787.623046875 2.07 289 102.055305480957 31787.623046875 2.07
577 133.019241333008 31002.017578125 2.02 298 133.019241333008 31002.017578125 2.02
578 134.02668762207 3603.13940429688 0.23 299 134.02668762207 3603.13940429688 0.23
579 148.042633056641 1333085.75 86.9 300 148.042633056641 1333085.75 86.9
580 160.701766967773 2493.13793945312 0.16 301 160.701766967773 2493.13793945312 0.16
581 302
582 RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:1
583 MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669
584 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
585 XCMS groupid (grpid): 66
586 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
587 PK$NUM_PEAK: 15
588 PK$PEAK: m/z int. rel.int.
589 102.001251220703 418360.65625 27.27
590 102.037628173828 26940.125 1.76
591 102.055305480957 31787.623046875 2.07
592 102.902954101562 2297.19018554688 0.15
593 103.082748413086 2655.95483398438 0.17
594 120.011619567871 1534089.125 100
595 122.01634979248 2559.43994140625 0.17
596 130.050140380859 17183.017578125 1.12
597 130.085998535156 4824.86083984375 0.31
598 131.052658081055 3329.10791015625 0.22
599 131.089935302734 3828.04296875 0.25
600 133.019241333008 31002.017578125 2.02
601 134.02668762207 3603.13940429688 0.23
602 148.042633056641 1333085.75 86.9
603 160.701766967773 2493.13793945312 0.16
604
605 RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:2 303 RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:2
606 MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669 304 MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669
607 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 305 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
608 XCMS groupid (grpid): 66 306 XCMS groupid (grpid): 66
609 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 307 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
610 PK$NUM_PEAK: 12 308 PK$NUM_PEAK: 12
611 PK$PEAK: m/z int. rel.int. 309 PK$PEAK: m/z int. rel.int.
612 102.00122833252 571447.9375 28.8 310 102.00122833252 571447.9375 28.8
613 102.037757873535 37633.34765625 1.9 311 102.037757873535 37633.34765625 1.9
614 102.055305480957 19940.044921875 1.01 312 102.055305480957 19940.044921875 1.01
620 133.019287109375 34545.609375 1.74 318 133.019287109375 34545.609375 1.74
621 134.027465820312 5199.03125 0.26 319 134.027465820312 5199.03125 0.26
622 148.042617797852 1724357.375 86.91 320 148.042617797852 1724357.375 86.91
623 157.48600769043 2885.98486328125 0.15 321 157.48600769043 2885.98486328125 0.15
624 322
625 RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:2
626 MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669
627 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
628 XCMS groupid (grpid): 66
629 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
630 PK$NUM_PEAK: 12
631 PK$PEAK: m/z int. rel.int.
632 102.00122833252 571447.9375 28.8
633 102.037757873535 37633.34765625 1.9
634 102.055305480957 19940.044921875 1.01
635 120.011611938477 1984001.875 100
636 130.050033569336 15060.462890625 0.76
637 130.086196899414 5560.50439453125 0.28
638 131.053466796875 4939.97802734375 0.25
639 131.089218139648 4804.13818359375 0.24
640 133.019287109375 34545.609375 1.74
641 134.027465820312 5199.03125 0.26
642 148.042617797852 1724357.375 86.91
643 157.48600769043 2885.98486328125 0.15
644
645 RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:1 323 RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:1
646 MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704 324 MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704
647 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956 325 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
648 XCMS groupid (grpid): 67 326 XCMS groupid (grpid): 67
649 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 327 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
650 PK$NUM_PEAK: 22 328 PK$NUM_PEAK: 22
651 PK$PEAK: m/z int. rel.int. 329 PK$PEAK: m/z int. rel.int.
652 104.016586303711 38437.609375 1.57 330 104.016586303711 38437.609375 1.57
653 109.031661987305 21351.47265625 0.87 331 109.031661987305 21351.47265625 0.87
654 111.011131286621 2452703.75 100 332 111.011131286621 2452703.75 100
670 149.026306152344 1669850.25 68.08 348 149.026306152344 1669850.25 68.08
671 152.037475585938 25918.962890625 1.06 349 152.037475585938 25918.962890625 1.06
672 153.007186889648 12562.2216796875 0.51 350 153.007186889648 12562.2216796875 0.51
673 158.012786865234 17251.59375 0.7 351 158.012786865234 17251.59375 0.7
674 352
675 RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:1
676 MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704
677 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
678 XCMS groupid (grpid): 67
679 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
680 PK$NUM_PEAK: 22
681 PK$PEAK: m/z int. rel.int.
682 104.016586303711 38437.609375 1.57
683 109.031661987305 21351.47265625 0.87
684 111.011131286621 2452703.75 100
685 112.343109130859 2894.3193359375 0.12
686 113.015518188477 4849.234375 0.2
687 115.005714416504 3792.97241210938 0.15
688 116.98600769043 54908.22265625 2.24
689 120.011344909668 270582.1875 11.03
690 121.015243530273 3457.28002929688 0.14
691 121.028663635254 77434.7109375 3.16
692 121.038375854492 5408.986328125 0.22
693 125.026588439941 18016.30859375 0.73
694 129.021530151367 75003.7578125 3.06
695 131.049423217773 11337.5048828125 0.46
696 132.047546386719 5366.337890625 0.22
697 134.02685546875 160140.59375 6.53
698 134.996459960938 50629.9765625 2.06
699 140.00178527832 6121.4052734375 0.25
700 149.026306152344 1669850.25 68.08
701 152.037475585938 25918.962890625 1.06
702 153.007186889648 12562.2216796875 0.51
703 158.012786865234 17251.59375 0.7
704
705 RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:2 353 RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:2
706 MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704 354 MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704
707 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956 355 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
708 XCMS groupid (grpid): 67 356 XCMS groupid (grpid): 67
709 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 357 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
710 PK$NUM_PEAK: 22 358 PK$NUM_PEAK: 22
711 PK$PEAK: m/z int. rel.int. 359 PK$PEAK: m/z int. rel.int.
712 104.0166015625 32986.94921875 1.39 360 104.0166015625 32986.94921875 1.39
713 109.032051086426 26353.259765625 1.11 361 109.032051086426 26353.259765625 1.11
714 110.097152709961 2624.76928710938 0.11 362 110.097152709961 2624.76928710938 0.11
730 149.026336669922 1653409.625 69.53 378 149.026336669922 1653409.625 69.53
731 152.037338256836 21732.1015625 0.91 379 152.037338256836 21732.1015625 0.91
732 153.007202148438 10810.724609375 0.45 380 153.007202148438 10810.724609375 0.45
733 158.012619018555 19154.71875 0.81 381 158.012619018555 19154.71875 0.81
734 382
735 RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:2
736 MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704
737 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
738 XCMS groupid (grpid): 67
739 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
740 PK$NUM_PEAK: 22
741 PK$PEAK: m/z int. rel.int.
742 104.0166015625 32986.94921875 1.39
743 109.032051086426 26353.259765625 1.11
744 110.097152709961 2624.76928710938 0.11
745 111.011177062988 2377988.25 100
746 113.015480041504 5828.708984375 0.25
747 116.986236572266 54954.22265625 2.31
748 120.01139831543 238866.125 10.04
749 121.015419006348 4123.71875 0.17
750 121.028648376465 78656.65625 3.31
751 121.03840637207 5238.35595703125 0.22
752 121.065780639648 3160.08813476562 0.13
753 125.026496887207 18683.44921875 0.79
754 129.021499633789 78875.828125 3.32
755 131.049285888672 3986.47094726562 0.17
756 134.026901245117 148034.796875 6.23
757 134.996490478516 57903.265625 2.43
758 136.622482299805 2669.64990234375 0.11
759 140.001846313477 5695.8232421875 0.24
760 149.026336669922 1653409.625 69.53
761 152.037338256836 21732.1015625 0.91
762 153.007202148438 10810.724609375 0.45
763 158.012619018555 19154.71875 0.81
764
765 RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:1 383 RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:1
766 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588 384 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588
767 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 385 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
768 XCMS groupid (grpid): 68 386 XCMS groupid (grpid): 68
769 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 387 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
770 PK$NUM_PEAK: 17 388 PK$NUM_PEAK: 17
771 PK$PEAK: m/z int. rel.int. 389 PK$PEAK: m/z int. rel.int.
772 101.579109191895 20766.212890625 0.29 390 101.579109191895 20766.212890625 0.29
773 102.055431365967 2102817.74414062 29.74 391 102.055431365967 2102817.74414062 29.74
774 103.99649810791 3555.7119140625 0.05 392 103.99649810791 3555.7119140625 0.05
785 150.09162902832 3476.15454101562 0.05 403 150.09162902832 3476.15454101562 0.05
786 150.112930297852 3834.1953125 0.05 404 150.112930297852 3834.1953125 0.05
787 150.127395629883 4024.62670898438 0.06 405 150.127395629883 4024.62670898438 0.06
788 155.097625732422 22783.2734375 0.32 406 155.097625732422 22783.2734375 0.32
789 407
790 RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:1
791 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588
792 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
793 XCMS groupid (grpid): 68
794 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
795 PK$NUM_PEAK: 17
796 PK$PEAK: m/z int. rel.int.
797 101.579109191895 20766.212890625 0.29
798 102.055431365967 2102817.74414062 29.74
799 103.99649810791 3555.7119140625 0.05
800 104.053279876709 7070166.28125 100
801 105.000991821289 131116.5625 1.85
802 105.037223815918 266003.90625 3.76
803 122.007637023926 16069.3701171875 0.23
804 122.059936523438 4208.95556640625 0.06
805 133.031852722168 4773374.58984375 67.51
806 143.242492675781 2529.74877929688 0.04
807 150.026901245117 18927.78125 0.27
808 150.038436889648 53040.2255859375 0.75
809 150.058174133301 855957.834960938 12.11
810 150.09162902832 3476.15454101562 0.05
811 150.112930297852 3834.1953125 0.05
812 150.127395629883 4024.62670898438 0.06
813 155.097625732422 22783.2734375 0.32
814
815 RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:2 408 RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:2
816 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588 409 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588
817 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 410 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
818 XCMS groupid (grpid): 68 411 XCMS groupid (grpid): 68
819 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 412 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
820 PK$NUM_PEAK: 18 413 PK$NUM_PEAK: 18
821 PK$PEAK: m/z int. rel.int. 414 PK$PEAK: m/z int. rel.int.
822 102.055393218994 2337654.50390625 28.72 415 102.055393218994 2337654.50390625 28.72
823 103.997314453125 2148.16162109375 0.03 416 103.997314453125 2148.16162109375 0.03
824 104.053230285645 8140050.40625 100 417 104.053230285645 8140050.40625 100
836 150.058059692383 994071.249511719 12.21 429 150.058059692383 994071.249511719 12.21
837 150.090744018555 4340.6669921875 0.05 430 150.090744018555 4340.6669921875 0.05
838 150.112060546875 5071.3125 0.06 431 150.112060546875 5071.3125 0.06
839 150.128646850586 2830.20849609375 0.03 432 150.128646850586 2830.20849609375 0.03
840 433
841 RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:2
842 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588
843 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
844 XCMS groupid (grpid): 68
845 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
846 PK$NUM_PEAK: 18
847 PK$PEAK: m/z int. rel.int.
848 102.055393218994 2337654.50390625 28.72
849 103.997314453125 2148.16162109375 0.03
850 104.053230285645 8140050.40625 100
851 105.000915527344 196574.15625 2.41
852 105.03719329834 273244.0625 3.36
853 106.336433410645 2694.6591796875 0.03
854 115.794555664062 2042.23522949219 0.03
855 117.98902130127 2109.99584960938 0.03
856 122.007164001465 12221.623046875 0.15
857 124.446136474609 1894.35131835938 0.02
858 133.031875610352 5445343.41015625 66.9
859 137.41633605957 30549.828125 0.38
860 150.027542114258 16453.501953125 0.2
861 150.038208007812 13264.7509765625 0.16
862 150.058059692383 994071.249511719 12.21
863 150.090744018555 4340.6669921875 0.05
864 150.112060546875 5071.3125 0.06
865 150.128646850586 2830.20849609375 0.03
866
867 RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:1 434 RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:1
868 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011 435 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011
869 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 436 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
870 XCMS groupid (grpid): 72 437 XCMS groupid (grpid): 72
871 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 438 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
872 PK$NUM_PEAK: 31 439 PK$NUM_PEAK: 31
873 PK$PEAK: m/z int. rel.int. 440 PK$PEAK: m/z int. rel.int.
874 100.120269775391 2219.037109375 0.05 441 100.120269775391 2219.037109375 0.05
875 107.085754394531 12394.3017578125 0.28 442 107.085754394531 12394.3017578125 0.28
876 108.01936340332 17292.517578125 0.39 443 108.01936340332 17292.517578125 0.39
901 153.127243041992 12641.9697265625 0.28 468 153.127243041992 12641.9697265625 0.28
902 154.024688720703 1908936.8125 42.83 469 154.024688720703 1908936.8125 42.83
903 158.011642456055 3504.88745117188 0.08 470 158.011642456055 3504.88745117188 0.08
904 168.04069519043 26535.353515625 0.6 471 168.04069519043 26535.353515625 0.6
905 472
906 RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:1
907 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011
908 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
909 XCMS groupid (grpid): 72
910 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
911 PK$NUM_PEAK: 31
912 PK$PEAK: m/z int. rel.int.
913 100.120269775391 2219.037109375 0.05
914 107.085754394531 12394.3017578125 0.28
915 108.01936340332 17292.517578125 0.39
916 108.443885803223 2329.408203125 0.05
917 109.10099029541 3362.6435546875 0.08
918 110.035255432129 1259099.125 28.25
919 111.044418334961 11947.40625 0.27
920 111.080368041992 2874.97290039062 0.06
921 113.00806427002 19917.9453125 0.45
922 114.882606506348 2383.2900390625 0.05
923 115.012451171875 20400.2109375 0.46
924 116.986083984375 5402.39453125 0.12
925 121.812217712402 11519.919921875 0.26
926 125.071716308594 3712.6376953125 0.08
927 128.045692443848 235775.19140625 5.29
928 134.996383666992 5005.0556640625 0.11
929 135.030319213867 41715.8624267578 0.94
930 135.080642700195 3373.82641601562 0.08
931 135.117233276367 3593.927734375 0.08
932 135.805206298828 11823.5634765625 0.27
933 136.014190673828 2004125.546875 44.96
934 137.058334350586 2331.7724609375 0.05
935 140.413299560547 2165.29467773438 0.05
936 146.555084228516 2194.45166015625 0.05
937 148.740234375 2312.7158203125 0.05
938 153.040710449219 4457245.875 100
939 153.090744018555 15144.04296875 0.34
940 153.127243041992 12641.9697265625 0.28
941 154.024688720703 1908936.8125 42.83
942 158.011642456055 3504.88745117188 0.08
943 168.04069519043 26535.353515625 0.6
944
945 RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:2 473 RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:2
946 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011 474 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011
947 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 475 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
948 XCMS groupid (grpid): 72 476 XCMS groupid (grpid): 72
949 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 477 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
950 PK$NUM_PEAK: 12 478 PK$NUM_PEAK: 12
951 PK$PEAK: m/z int. rel.int. 479 PK$PEAK: m/z int. rel.int.
952 107.08570098877 6882.98583984375 0.3 480 107.08570098877 6882.98583984375 0.3
953 108.01944732666 4910.62548828125 0.22 481 108.01944732666 4910.62548828125 0.22
954 110.035224914551 821798 36.3 482 110.035224914551 821798 36.3
960 136.01416015625 548141.125 24.21 488 136.01416015625 548141.125 24.21
961 153.04069519043 2264089.75 100 489 153.04069519043 2264089.75 100
962 153.127418518066 11725.7854003906 0.52 490 153.127418518066 11725.7854003906 0.52
963 154.024642944336 1115687.625 49.28 491 154.024642944336 1115687.625 49.28
964 492
965 RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:2
966 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011
967 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
968 XCMS groupid (grpid): 72
969 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
970 PK$NUM_PEAK: 12
971 PK$PEAK: m/z int. rel.int.
972 107.08570098877 6882.98583984375 0.3
973 108.01944732666 4910.62548828125 0.22
974 110.035224914551 821798 36.3
975 116.986141204834 8859.70532226562 0.39
976 125.060371398926 3947.40478515625 0.17
977 128.04557800293 186179.359375 8.22
978 134.996376037598 11100.2182617188 0.49
979 135.030151367188 10761.2744140625 0.48
980 136.01416015625 548141.125 24.21
981 153.04069519043 2264089.75 100
982 153.127418518066 11725.7854003906 0.52
983 154.024642944336 1115687.625 49.28
984
985 RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:1 493 RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:1
986 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314 494 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314
987 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 495 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
988 XCMS groupid (grpid): 75 496 XCMS groupid (grpid): 75
989 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 497 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
990 PK$NUM_PEAK: 7 498 PK$NUM_PEAK: 7
991 PK$PEAK: m/z int. rel.int. 499 PK$PEAK: m/z int. rel.int.
992 110.071613311768 231401.40625 50.67 500 110.071613311768 231401.40625 50.67
993 111.068412780762 74264.7734375 16.26 501 111.068412780762 74264.7734375 16.26
994 111.074989318848 456690.28125 100 502 111.074989318848 456690.28125 100
995 130.062957763672 212641.395141602 46.56 503 130.062957763672 212641.395141602 46.56
996 139.111877441406 3248.52099609375 0.71 504 139.111877441406 3248.52099609375 0.71
997 157.080718994141 81711.703125 17.89 505 157.080718994141 81711.703125 17.89
998 157.097686767578 8786.46240234375 1.92 506 157.097686767578 8786.46240234375 1.92
999 507
1000 RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:1
1001 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314
1002 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
1003 XCMS groupid (grpid): 75
1004 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
1005 PK$NUM_PEAK: 7
1006 PK$PEAK: m/z int. rel.int.
1007 110.071613311768 231401.40625 50.67
1008 111.068412780762 74264.7734375 16.26
1009 111.074989318848 456690.28125 100
1010 130.062957763672 212641.395141602 46.56
1011 139.111877441406 3248.52099609375 0.71
1012 157.080718994141 81711.703125 17.89
1013 157.097686767578 8786.46240234375 1.92
1014
1015 RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:2 508 RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:2
1016 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314 509 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314
1017 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 510 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
1018 XCMS groupid (grpid): 75 511 XCMS groupid (grpid): 75
1019 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 512 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
1020 PK$NUM_PEAK: 6 513 PK$NUM_PEAK: 6
1021 PK$PEAK: m/z int. rel.int. 514 PK$PEAK: m/z int. rel.int.
1022 110.071636199951 235131.21875 47.69 515 110.071636199951 235131.21875 47.69
1023 111.068435668945 76372.7890625 15.49 516 111.068435668945 76372.7890625 15.49
1024 111.075004577637 493008.875 100 517 111.075004577637 493008.875 100
1025 121.10139465332 2579.52172851562 0.52 518 121.10139465332 2579.52172851562 0.52
1026 139.086585998535 11337.1794433594 2.3 519 139.086585998535 11337.1794433594 2.3
1027 157.080718994141 79274.4609375 16.08 520 157.080718994141 79274.4609375 16.08
1028 521
1029 RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:2
1030 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314
1031 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
1032 XCMS groupid (grpid): 75
1033 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
1034 PK$NUM_PEAK: 6
1035 PK$PEAK: m/z int. rel.int.
1036 110.071636199951 235131.21875 47.69
1037 111.068435668945 76372.7890625 15.49
1038 111.075004577637 493008.875 100
1039 121.10139465332 2579.52172851562 0.52
1040 139.086585998535 11337.1794433594 2.3
1041 157.080718994141 79274.4609375 16.08
1042
1043 RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:1 522 RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:1
1044 MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484 523 MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484
1045 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 524 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
1046 XCMS groupid (grpid): 77 525 XCMS groupid (grpid): 77
1047 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 526 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
1048 PK$NUM_PEAK: 11 527 PK$NUM_PEAK: 11
1049 PK$PEAK: m/z int. rel.int. 528 PK$PEAK: m/z int. rel.int.
1050 102.091850280762 34783.19921875 10.7 529 102.091850280762 34783.19921875 10.7
1051 107.244758605957 2121.91967773438 0.65 530 107.244758605957 2121.91967773438 0.65
1052 110.07160949707 3791.80151367188 1.17 531 110.07160949707 3791.80151367188 1.17
1057 141.065841674805 12014.9599609375 3.69 536 141.065841674805 12014.9599609375 3.69
1058 158.092422485352 325199.53125 100 537 158.092422485352 325199.53125 100
1059 158.153823852539 69871.78125 21.49 538 158.153823852539 69871.78125 21.49
1060 159.077056884766 3031.5615234375 0.93 539 159.077056884766 3031.5615234375 0.93
1061 540
1062 RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:1
1063 MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484
1064 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
1065 XCMS groupid (grpid): 77
1066 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
1067 PK$NUM_PEAK: 11
1068 PK$PEAK: m/z int. rel.int.
1069 102.091850280762 34783.19921875 10.7
1070 107.244758605957 2121.91967773438 0.65
1071 110.07160949707 3791.80151367188 1.17
1072 112.087249755859 158544.46875 48.75
1073 113.071388244629 4898.7001953125 1.51
1074 115.08674621582 2881.50634765625 0.89
1075 116.07105255127 45644.90234375 14.04
1076 141.065841674805 12014.9599609375 3.69
1077 158.092422485352 325199.53125 100
1078 158.153823852539 69871.78125 21.49
1079 159.077056884766 3031.5615234375 0.93
1080
1081 RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:2 541 RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:2
1082 MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484 542 MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484
1083 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 543 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
1084 XCMS groupid (grpid): 77 544 XCMS groupid (grpid): 77
1085 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 545 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
1086 PK$NUM_PEAK: 13 546 PK$NUM_PEAK: 13
1087 PK$PEAK: m/z int. rel.int. 547 PK$PEAK: m/z int. rel.int.
1088 102.091728210449 38012.30078125 14 548 102.091728210449 38012.30078125 14
1089 110.071365356445 5420.17724609375 2 549 110.071365356445 5420.17724609375 2
1090 112.079177856445 4014.5673828125 1.48 550 112.079177856445 4014.5673828125 1.48
1097 158.154037475586 81701.859375 30.1 557 158.154037475586 81701.859375 30.1
1098 158.583435058594 2426.4375 0.89 558 158.583435058594 2426.4375 0.89
1099 159.076904296875 3193.85131835938 1.18 559 159.076904296875 3193.85131835938 1.18
1100 159.090621948242 2369.67138671875 0.87 560 159.090621948242 2369.67138671875 0.87
1101 561
1102 RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:2
1103 MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484
1104 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
1105 XCMS groupid (grpid): 77
1106 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
1107 PK$NUM_PEAK: 13
1108 PK$PEAK: m/z int. rel.int.
1109 102.091728210449 38012.30078125 14
1110 110.071365356445 5420.17724609375 2
1111 112.079177856445 4014.5673828125 1.48
1112 112.087257385254 113204.078125 41.71
1113 116.070816040039 34744.171875 12.8
1114 131.929992675781 2230.50756835938 0.82
1115 141.065704345703 4895.40673828125 1.8
1116 154.506774902344 2119.57861328125 0.78
1117 158.092391967773 271429.09375 100
1118 158.154037475586 81701.859375 30.1
1119 158.583435058594 2426.4375 0.89
1120 159.076904296875 3193.85131835938 1.18
1121 159.090621948242 2369.67138671875 0.87
1122
1123 RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:1 562 RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:1
1124 MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987 563 MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987
1125 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702 564 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702
1126 XCMS groupid (grpid): 88 565 XCMS groupid (grpid): 88
1127 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 566 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
1128 PK$NUM_PEAK: 3
1129 PK$PEAK: m/z int. rel.int.
1130 113.554153442383 2184.888671875 0.2
1131 164.930191040039 1087757.25 100
1132 165.09033203125 2780.28442382812 0.26
1133
1134 RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:1
1135 MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987
1136 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702
1137 XCMS groupid (grpid): 88
1138 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
1139 PK$NUM_PEAK: 3 567 PK$NUM_PEAK: 3
1140 PK$PEAK: m/z int. rel.int. 568 PK$PEAK: m/z int. rel.int.
1141 113.554153442383 2184.888671875 0.2 569 113.554153442383 2184.888671875 0.2
1142 164.930191040039 1087757.25 100 570 164.930191040039 1087757.25 100
1143 165.09033203125 2780.28442382812 0.26 571 165.09033203125 2780.28442382812 0.26
1144 572
1145 RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:2 573 RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:2
1146 MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987 574 MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987
1147 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702 575 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702
1148 XCMS groupid (grpid): 88 576 XCMS groupid (grpid): 88
1149 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 577 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
1150 PK$NUM_PEAK: 2
1151 PK$PEAK: m/z int. rel.int.
1152 140.266235351562 2726.23486328125 0.26
1153 164.930282592773 1068471.625 100
1154
1155 RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:2
1156 MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987
1157 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702
1158 XCMS groupid (grpid): 88
1159 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
1160 PK$NUM_PEAK: 2 578 PK$NUM_PEAK: 2
1161 PK$PEAK: m/z int. rel.int. 579 PK$PEAK: m/z int. rel.int.
1162 140.266235351562 2726.23486328125 0.26 580 140.266235351562 2726.23486328125 0.26
1163 164.930282592773 1068471.625 100 581 164.930282592773 1068471.625 100
1164 582
1165 RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:1 583 RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:1
1166 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227 584 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227
1167 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 585 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
1168 XCMS groupid (grpid): 89 586 XCMS groupid (grpid): 89
1169 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 587 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
1170 PK$NUM_PEAK: 21 588 PK$NUM_PEAK: 21
1171 PK$PEAK: m/z int. rel.int. 589 PK$PEAK: m/z int. rel.int.
1172 103.047622680664 7486.65576171875 0.25 590 103.047622680664 7486.65576171875 0.25
1173 103.054714202881 125062.22265625 4.19 591 103.054714202881 125062.22265625 4.19
1174 105.044769287109 26794.7265625 0.9 592 105.044769287109 26794.7265625 0.9
1189 147.043991088867 568027.22265625 19.02 607 147.043991088867 568027.22265625 19.02
1190 164.070602416992 15849.2646484375 0.53 608 164.070602416992 15849.2646484375 0.53
1191 165.054588317871 150700.666015625 5.05 609 165.054588317871 150700.666015625 5.05
1192 165.091033935547 3725.4970703125 0.12 610 165.091033935547 3725.4970703125 0.12
1193 611
1194 RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:1
1195 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227
1196 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
1197 XCMS groupid (grpid): 89
1198 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
1199 PK$NUM_PEAK: 21
1200 PK$PEAK: m/z int. rel.int.
1201 103.047622680664 7486.65576171875 0.25
1202 103.054714202881 125062.22265625 4.19
1203 105.044769287109 26794.7265625 0.9
1204 107.049537658691 6146.01904296875 0.21
1205 109.065135955811 90303.703125 3.02
1206 110.195671081543 2245.8408203125 0.08
1207 112.572219848633 2393.64599609375 0.08
1208 119.049381256104 1338917.828125 44.84
1209 119.961051940918 2566.78955078125 0.09
1210 120.056350708008 3493.94995117188 0.12
1211 120.808494567871 3175.38256835938 0.11
1212 121.065071105957 72480.0131835938 2.43
1213 123.044235229492 2986295.25 100
1214 135.623550415039 2902.09716796875 0.1
1215 137.049652099609 5130.408203125 0.17
1216 137.059593200684 62643.9838867188 2.1
1217 137.0966796875 2327.9169921875 0.08
1218 147.043991088867 568027.22265625 19.02
1219 164.070602416992 15849.2646484375 0.53
1220 165.054588317871 150700.666015625 5.05
1221 165.091033935547 3725.4970703125 0.12
1222
1223 RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:2 612 RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:2
1224 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227 613 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227
1225 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 614 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
1226 XCMS groupid (grpid): 89 615 XCMS groupid (grpid): 89
1227 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 616 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
1228 PK$NUM_PEAK: 16 617 PK$NUM_PEAK: 16
1229 PK$PEAK: m/z int. rel.int. 618 PK$PEAK: m/z int. rel.int.
1230 100.539291381836 3935.75927734375 0.04 619 100.539291381836 3935.75927734375 0.04
1231 103.054618835449 417247.46875 4.08 620 103.054618835449 417247.46875 4.08
1232 105.044906616211 40683.4765625 0.4 621 105.044906616211 40683.4765625 0.4
1242 147.043930053711 1982656.25 19.4 631 147.043930053711 1982656.25 19.4
1243 160.074890136719 7089.93896484375 0.07 632 160.074890136719 7089.93896484375 0.07
1244 164.070022583008 30664.130859375 0.3 633 164.070022583008 30664.130859375 0.3
1245 165.054534912109 567130.625 5.55 634 165.054534912109 567130.625 5.55
1246 635
1247 RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:2
1248 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227
1249 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
1250 XCMS groupid (grpid): 89
1251 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
1252 PK$NUM_PEAK: 16
1253 PK$PEAK: m/z int. rel.int.
1254 100.539291381836 3935.75927734375 0.04
1255 103.054618835449 417247.46875 4.08
1256 105.044906616211 40683.4765625 0.4
1257 107.049537658691 10046.58203125 0.1
1258 109.065093994141 317792.625 3.11
1259 118.064872741699 5888.3603515625 0.06
1260 119.049331665039 4706528.5 46.06
1261 120.057350158691 6141.52197265625 0.06
1262 121.064956665039 244430.125 2.39
1263 123.044151306152 10217871 100
1264 137.0595703125 230678.90625 2.26
1265 137.070190429688 8523.322265625 0.08
1266 147.043930053711 1982656.25 19.4
1267 160.074890136719 7089.93896484375 0.07
1268 164.070022583008 30664.130859375 0.3
1269 165.054534912109 567130.625 5.55
1270
1271 RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1 636 RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1
1272 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268 637 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268
1273 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 638 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
1274 XCMS groupid (grpid): 97 639 XCMS groupid (grpid): 97
1275 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 640 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
1276 PK$NUM_PEAK: 8 641 PK$NUM_PEAK: 8
1277 PK$PEAK: m/z int. rel.int. 642 PK$PEAK: m/z int. rel.int.
1278 107.060668945312 13947.8642578125 0.27 643 107.060668945312 13947.8642578125 0.27
1279 109.076377868652 875055.4375 16.84 644 109.076377868652 875055.4375 16.84
1280 124.087074279785 5196432 100 645 124.087074279785 5196432 100
1282 126.102600097656 31464.376953125 0.61 647 126.102600097656 31464.376953125 0.61
1283 153.064628601074 7258.8037109375 0.14 648 153.064628601074 7258.8037109375 0.14
1284 153.075119018555 9385.91162109375 0.18 649 153.075119018555 9385.91162109375 0.18
1285 170.092407226562 1208969.5 23.27 650 170.092407226562 1208969.5 23.27
1286 651
1287 RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1
1288 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268
1289 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
1290 XCMS groupid (grpid): 97
1291 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
1292 PK$NUM_PEAK: 8
1293 PK$PEAK: m/z int. rel.int.
1294 107.060668945312 13947.8642578125 0.27
1295 109.076377868652 875055.4375 16.84
1296 124.087074279785 5196432 100
1297 125.07105255127 98465.453125 1.89
1298 126.102600097656 31464.376953125 0.61
1299 153.064628601074 7258.8037109375 0.14
1300 153.075119018555 9385.91162109375 0.18
1301 170.092407226562 1208969.5 23.27
1302
1303 RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:2 652 RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:2
1304 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268 653 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268
1305 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 654 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
1306 XCMS groupid (grpid): 97 655 XCMS groupid (grpid): 97
1307 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 656 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
1308 PK$NUM_PEAK: 8 657 PK$NUM_PEAK: 8
1309 PK$PEAK: m/z int. rel.int. 658 PK$PEAK: m/z int. rel.int.
1310 107.060707092285 15373.5869140625 0.26 659 107.060707092285 15373.5869140625 0.26
1311 109.07633972168 978256.6875 16.52 660 109.07633972168 978256.6875 16.52
1312 124.087051391602 5920406.5 100 661 124.087051391602 5920406.5 100
1314 126.1025390625 21559.130859375 0.36 663 126.1025390625 21559.130859375 0.36
1315 152.082084655762 6166.54272460938 0.1 664 152.082084655762 6166.54272460938 0.1
1316 153.065475463867 16002.173828125 0.27 665 153.065475463867 16002.173828125 0.27
1317 170.092330932617 1292886.25 21.84 666 170.092330932617 1292886.25 21.84
1318 667
1319 RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:2
1320 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268
1321 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
1322 XCMS groupid (grpid): 97
1323 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
1324 PK$NUM_PEAK: 8
1325 PK$PEAK: m/z int. rel.int.
1326 107.060707092285 15373.5869140625 0.26
1327 109.07633972168 978256.6875 16.52
1328 124.087051391602 5920406.5 100
1329 125.071044921875 102709.859375 1.73
1330 126.1025390625 21559.130859375 0.36
1331 152.082084655762 6166.54272460938 0.1
1332 153.065475463867 16002.173828125 0.27
1333 170.092330932617 1292886.25 21.84
1334
1335 RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:1 668 RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:1
1336 MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919 669 MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919
1337 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 670 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
1338 XCMS groupid (grpid): 106 671 XCMS groupid (grpid): 106
1339 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 672 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
1340 PK$NUM_PEAK: 8 673 PK$NUM_PEAK: 8
1341 PK$PEAK: m/z int. rel.int. 674 PK$PEAK: m/z int. rel.int.
1342 105.042701721191 18699.494140625 1.23 675 105.042701721191 18699.494140625 1.23
1343 132.053298950195 6451.77587890625 0.42 676 132.053298950195 6451.77587890625 0.42
1344 133.037292480469 317993.375 20.91 677 133.037292480469 317993.375 20.91
1346 139.946014404297 3551.38818359375 0.23 679 139.946014404297 3551.38818359375 0.23
1347 160.047637939453 14908.2802734375 0.98 680 160.047637939453 14908.2802734375 0.98
1348 161.032012939453 5340.20654296875 0.35 681 161.032012939453 5340.20654296875 0.35
1349 178.058624267578 1521016.25 100 682 178.058624267578 1521016.25 100
1350 683
1351 RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:1
1352 MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919
1353 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
1354 XCMS groupid (grpid): 106
1355 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
1356 PK$NUM_PEAK: 8
1357 PK$PEAK: m/z int. rel.int.
1358 105.042701721191 18699.494140625 1.23
1359 132.053298950195 6451.77587890625 0.42
1360 133.037292480469 317993.375 20.91
1361 134.069046020508 18599.423828125 1.22
1362 139.946014404297 3551.38818359375 0.23
1363 160.047637939453 14908.2802734375 0.98
1364 161.032012939453 5340.20654296875 0.35
1365 178.058624267578 1521016.25 100
1366
1367 RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:2 684 RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:2
1368 MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919 685 MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919
1369 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 686 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
1370 XCMS groupid (grpid): 106 687 XCMS groupid (grpid): 106
1371 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 688 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
1372 PK$NUM_PEAK: 8 689 PK$NUM_PEAK: 8
1373 PK$PEAK: m/z int. rel.int. 690 PK$PEAK: m/z int. rel.int.
1374 105.042724609375 14917.9775390625 0.99 691 105.042724609375 14917.9775390625 0.99
1375 119.994201660156 3506.71118164062 0.23 692 119.994201660156 3506.71118164062 0.23
1376 133.037322998047 331483.9375 22.1 693 133.037322998047 331483.9375 22.1
1378 160.048583984375 23262.9453125 1.55 695 160.048583984375 23262.9453125 1.55
1379 161.032791137695 5786.8955078125 0.39 696 161.032791137695 5786.8955078125 0.39
1380 178.058654785156 1500183.125 100 697 178.058654785156 1500183.125 100
1381 182.990447998047 3695.43188476562 0.25 698 182.990447998047 3695.43188476562 0.25
1382 699
1383 RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:2
1384 MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919
1385 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
1386 XCMS groupid (grpid): 106
1387 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
1388 PK$NUM_PEAK: 8
1389 PK$PEAK: m/z int. rel.int.
1390 105.042724609375 14917.9775390625 0.99
1391 119.994201660156 3506.71118164062 0.23
1392 133.037322998047 331483.9375 22.1
1393 134.069076538086 17777.802734375 1.19
1394 160.048583984375 23262.9453125 1.55
1395 161.032791137695 5786.8955078125 0.39
1396 178.058654785156 1500183.125 100
1397 182.990447998047 3695.43188476562 0.25
1398
1399 RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:1 700 RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:1
1400 MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609 701 MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609
1401 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 702 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
1402 XCMS groupid (grpid): 114 703 XCMS groupid (grpid): 114
1403 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 704 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
1404 PK$NUM_PEAK: 12 705 PK$NUM_PEAK: 12
1405 PK$PEAK: m/z int. rel.int. 706 PK$PEAK: m/z int. rel.int.
1406 103.054737091064 89136.0625 1.38 707 103.054737091064 89136.0625 1.38
1407 107.049491882324 74543.10546875 1.15 708 107.049491882324 74543.10546875 1.15
1408 109.065074920654 71908.650390625 1.11 709 109.065074920654 71908.650390625 1.11
1414 137.059684753418 38162.0966796875 0.59 715 137.059684753418 38162.0966796875 0.59
1415 147.043930053711 1345759.5625 20.79 716 147.043930053711 1345759.5625 20.79
1416 165.054565429688 2610728.125 40.34 717 165.054565429688 2610728.125 40.34
1417 182.081016540527 250897.15625 3.88 718 182.081016540527 250897.15625 3.88
1418 719
1419 RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:1
1420 MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609
1421 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
1422 XCMS groupid (grpid): 114
1423 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
1424 PK$NUM_PEAK: 12
1425 PK$PEAK: m/z int. rel.int.
1426 103.054737091064 89136.0625 1.38
1427 107.049491882324 74543.10546875 1.15
1428 109.065074920654 71908.650390625 1.11
1429 118.065311431885 85867.380859375 1.33
1430 119.049350738525 2806263.375 43.36
1431 121.064926147461 103105.48046875 1.59
1432 123.044208526611 3910435.375 60.42
1433 136.075576782227 6472187.5 100
1434 137.059684753418 38162.0966796875 0.59
1435 147.043930053711 1345759.5625 20.79
1436 165.054565429688 2610728.125 40.34
1437 182.081016540527 250897.15625 3.88
1438
1439 RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:2 720 RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:2
1440 MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609 721 MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609
1441 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 722 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
1442 XCMS groupid (grpid): 114 723 XCMS groupid (grpid): 114
1443 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 724 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
1444 PK$NUM_PEAK: 12 725 PK$NUM_PEAK: 12
1445 PK$PEAK: m/z int. rel.int. 726 PK$PEAK: m/z int. rel.int.
1446 103.054626464844 137720.703125 2.02 727 103.054626464844 137720.703125 2.02
1447 107.049423217773 96081.14453125 1.41 728 107.049423217773 96081.14453125 1.41
1448 109.065078735352 102238.60546875 1.5 729 109.065078735352 102238.60546875 1.5
1454 137.059692382812 70678.93359375 1.04 735 137.059692382812 70678.93359375 1.04
1455 147.043983459473 1979512.625 29.06 736 147.043983459473 1979512.625 29.06
1456 165.054588317871 3915205.25 57.47 737 165.054588317871 3915205.25 57.47
1457 182.081062316895 362055.0546875 5.31 738 182.081062316895 362055.0546875 5.31
1458 739
1459 RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:2
1460 MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609
1461 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
1462 XCMS groupid (grpid): 114
1463 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
1464 PK$NUM_PEAK: 12
1465 PK$PEAK: m/z int. rel.int.
1466 103.054626464844 137720.703125 2.02
1467 107.049423217773 96081.14453125 1.41
1468 109.065078735352 102238.60546875 1.5
1469 118.065242767334 114341.31640625 1.68
1470 119.049385070801 2422319.75 35.56
1471 121.064929962158 137223.59765625 2.01
1472 123.044235229492 5523662.125 81.08
1473 136.075714111328 6812675 100
1474 137.059692382812 70678.93359375 1.04
1475 147.043983459473 1979512.625 29.06
1476 165.054588317871 3915205.25 57.47
1477 182.081062316895 362055.0546875 5.31
1478
1479 RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:1 740 RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:1
1480 MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215 741 MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215
1481 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402 742 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
1482 XCMS groupid (grpid): 127 743 XCMS groupid (grpid): 127
1483 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 744 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
1484 PK$NUM_PEAK: 11 745 PK$NUM_PEAK: 11
1485 PK$PEAK: m/z int. rel.int. 746 PK$PEAK: m/z int. rel.int.
1486 115.086784362793 8240.8359375 2.82 747 115.086784362793 8240.8359375 2.82
1487 116.070785522461 66374.9765625 22.72 748 116.070785522461 66374.9765625 22.72
1488 118.086532592773 292157.0625 100 749 118.086532592773 292157.0625 100
1493 172.108306884766 6683.4912109375 2.29 754 172.108306884766 6683.4912109375 2.29
1494 183.845306396484 3709.67822265625 1.27 755 183.845306396484 3709.67822265625 1.27
1495 189.123382568359 82376.6484375 28.2 756 189.123382568359 82376.6484375 28.2
1496 189.135848999023 52375.484375 17.93 757 189.135848999023 52375.484375 17.93
1497 758
1498 RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:1
1499 MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215
1500 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
1501 XCMS groupid (grpid): 127
1502 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
1503 PK$NUM_PEAK: 11
1504 PK$PEAK: m/z int. rel.int.
1505 115.086784362793 8240.8359375 2.82
1506 116.070785522461 66374.9765625 22.72
1507 118.086532592773 292157.0625 100
1508 130.086364746094 7183.04931640625 2.46
1509 143.118041992188 74548.171875 25.52
1510 144.112991333008 34779.625 11.9
1511 158.09309387207 4647.126953125 1.59
1512 172.108306884766 6683.4912109375 2.29
1513 183.845306396484 3709.67822265625 1.27
1514 189.123382568359 82376.6484375 28.2
1515 189.135848999023 52375.484375 17.93
1516
1517 RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:2 759 RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:2
1518 MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215 760 MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215
1519 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402 761 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
1520 XCMS groupid (grpid): 127 762 XCMS groupid (grpid): 127
1521 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 763 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
1522 PK$NUM_PEAK: 14 764 PK$NUM_PEAK: 14
1523 PK$PEAK: m/z int. rel.int. 765 PK$PEAK: m/z int. rel.int.
1524 115.08699798584 16498.677734375 14.45 766 115.08699798584 16498.677734375 14.45
1525 116.070922851562 114139.1640625 100 767 116.070922851562 114139.1640625 100
1526 118.086608886719 16398.6328125 14.37 768 118.086608886719 16398.6328125 14.37
1534 189.122100830078 29789.7734375 26.1 776 189.122100830078 29789.7734375 26.1
1535 189.136917114258 98533.8515625 86.33 777 189.136917114258 98533.8515625 86.33
1536 189.159866333008 3757.07299804688 3.29 778 189.159866333008 3757.07299804688 3.29
1537 207.453216552734 2729.31713867188 2.39 779 207.453216552734 2729.31713867188 2.39
1538 780
1539 RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:2
1540 MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215
1541 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
1542 XCMS groupid (grpid): 127
1543 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
1544 PK$NUM_PEAK: 14
1545 PK$PEAK: m/z int. rel.int.
1546 115.08699798584 16498.677734375 14.45
1547 116.070922851562 114139.1640625 100
1548 118.086608886719 16398.6328125 14.37
1549 129.102462768555 14589.509765625 12.78
1550 130.086517333984 25180.728515625 22.06
1551 133.097732543945 11934.60546875 10.46
1552 143.117904663086 10899.03515625 9.55
1553 144.113189697266 43067.1015625 37.73
1554 158.092788696289 16470.595703125 14.43
1555 172.108413696289 12440.703125 10.9
1556 189.122100830078 29789.7734375 26.1
1557 189.136917114258 98533.8515625 86.33
1558 189.159866333008 3757.07299804688 3.29
1559 207.453216552734 2729.31713867188 2.39
1560
1561 RECORD_TITLE: MZ:191.0419 | RT:41.7 | grpid:131 | file:1 781 RECORD_TITLE: MZ:191.0419 | RT:41.7 | grpid:131 | file:1
1562 MS$FOCUSED_ION: PRECURSOR_M/Z 191.041908724489 782 MS$FOCUSED_ION: PRECURSOR_M/Z 191.041908724489
1563 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646 783 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
1564 XCMS groupid (grpid): 131 784 XCMS groupid (grpid): 131
1565 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 785 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
1566 PK$NUM_PEAK: 11 786 PK$NUM_PEAK: 11
1567 PK$PEAK: m/z int. rel.int. 787 PK$PEAK: m/z int. rel.int.
1568 102.055397033691 6061.30029296875 0.19 788 102.055397033691 6061.30029296875 0.19
1569 111.853385925293 4386.8701171875 0.14 789 111.853385925293 4386.8701171875 0.14
1570 115.874839782715 4441.072265625 0.14 790 115.874839782715 4441.072265625 0.14
1575 133.80451965332 5088.212890625 0.16 795 133.80451965332 5088.212890625 0.16
1576 173.029708862305 610622 18.98 796 173.029708862305 610622 18.98
1577 191.040267944336 3217774.75 100 797 191.040267944336 3217774.75 100
1578 191.076446533203 999525 31.06 798 191.076446533203 999525 31.06
1579 799
1580 RECORD_TITLE: MZ:191.0419 | RT:41.7 | grpid:131 | file:1
1581 MS$FOCUSED_ION: PRECURSOR_M/Z 191.041908724489
1582 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
1583 XCMS groupid (grpid): 131
1584 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
1585 PK$NUM_PEAK: 11
1586 PK$PEAK: m/z int. rel.int.
1587 102.055397033691 6061.30029296875 0.19
1588 111.853385925293 4386.8701171875 0.14
1589 115.874839782715 4441.072265625 0.14
1590 116.986557006836 4422.6650390625 0.14
1591 120.003273010254 7490.83056640625 0.23
1592 120.065788269043 36437.609375 1.13
1593 130.024032592773 6415.89990234375 0.2
1594 133.80451965332 5088.212890625 0.16
1595 173.029708862305 610622 18.98
1596 191.040267944336 3217774.75 100
1597 191.076446533203 999525 31.06
1598
1599 RECORD_TITLE: MZ:192.07 | RT:121.8 | grpid:134 | file:2 800 RECORD_TITLE: MZ:192.07 | RT:121.8 | grpid:134 | file:2
1600 MS$FOCUSED_ION: PRECURSOR_M/Z 192.070004316993 801 MS$FOCUSED_ION: PRECURSOR_M/Z 192.070004316993
1601 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812 802 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
1602 XCMS groupid (grpid): 134 803 XCMS groupid (grpid): 134
1603 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 804 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
1604 PK$NUM_PEAK: 9 805 PK$NUM_PEAK: 9
1605 PK$PEAK: m/z int. rel.int. 806 PK$PEAK: m/z int. rel.int.
1606 102.055397033691 3442.68041992188 4.92 807 102.055397033691 3442.68041992188 4.92
1607 104.053359985352 70038.1953125 100 808 104.053359985352 70038.1953125 100
1608 133.031921386719 29066.0625 41.5 809 133.031921386719 29066.0625 41.5
1611 150.05842590332 24492.08984375 34.97 812 150.05842590332 24492.08984375 34.97
1612 171.473907470703 2700.43920898438 3.86 813 171.473907470703 2700.43920898438 3.86
1613 181.562118530273 2402.322265625 3.43 814 181.562118530273 2402.322265625 3.43
1614 193.007995605469 2239.99389648438 3.2 815 193.007995605469 2239.99389648438 3.2
1615 816
1616 RECORD_TITLE: MZ:192.07 | RT:121.8 | grpid:134 | file:2
1617 MS$FOCUSED_ION: PRECURSOR_M/Z 192.070004316993
1618 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
1619 XCMS groupid (grpid): 134
1620 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
1621 PK$NUM_PEAK: 9
1622 PK$PEAK: m/z int. rel.int.
1623 102.055397033691 3442.68041992188 4.92
1624 104.053359985352 70038.1953125 100
1625 133.031921386719 29066.0625 41.5
1626 144.065444946289 54286.5 77.51
1627 146.063888549805 4671.99365234375 6.67
1628 150.05842590332 24492.08984375 34.97
1629 171.473907470703 2700.43920898438 3.86
1630 181.562118530273 2402.322265625 3.43
1631 193.007995605469 2239.99389648438 3.2
1632
1633 RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:1 817 RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:1
1634 MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316 818 MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316
1635 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 819 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
1636 XCMS groupid (grpid): 136 820 XCMS groupid (grpid): 136
1637 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 821 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
1638 PK$NUM_PEAK: 3
1639 PK$PEAK: m/z int. rel.int.
1640 103.315864562988 2078.95581054688 54.54
1641 158.081451416016 3618.328125 94.92
1642 194.032531738281 3812.11279296875 100
1643
1644 RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:1
1645 MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316
1646 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
1647 XCMS groupid (grpid): 136
1648 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
1649 PK$NUM_PEAK: 3 822 PK$NUM_PEAK: 3
1650 PK$PEAK: m/z int. rel.int. 823 PK$PEAK: m/z int. rel.int.
1651 103.315864562988 2078.95581054688 54.54 824 103.315864562988 2078.95581054688 54.54
1652 158.081451416016 3618.328125 94.92 825 158.081451416016 3618.328125 94.92
1653 194.032531738281 3812.11279296875 100 826 194.032531738281 3812.11279296875 100
1654 827
1655 RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:2 828 RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:2
1656 MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316 829 MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316
1657 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 830 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
1658 XCMS groupid (grpid): 136 831 XCMS groupid (grpid): 136
1659 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 832 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
1660 PK$NUM_PEAK: 5 833 PK$NUM_PEAK: 5
1661 PK$PEAK: m/z int. rel.int. 834 PK$PEAK: m/z int. rel.int.
1662 125.504974365234 2372.77172851562 68.39 835 125.504974365234 2372.77172851562 68.39
1663 141.887588500977 2384.751953125 68.73 836 141.887588500977 2384.751953125 68.73
1664 146.027267456055 2972.51196289062 85.68 837 146.027267456055 2972.51196289062 85.68
1665 158.080490112305 2836.72119140625 81.76 838 158.080490112305 2836.72119140625 81.76
1666 194.032562255859 3469.51000976562 100 839 194.032562255859 3469.51000976562 100
1667 840
1668 RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:2
1669 MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316
1670 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
1671 XCMS groupid (grpid): 136
1672 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
1673 PK$NUM_PEAK: 5
1674 PK$PEAK: m/z int. rel.int.
1675 125.504974365234 2372.77172851562 68.39
1676 141.887588500977 2384.751953125 68.73
1677 146.027267456055 2972.51196289062 85.68
1678 158.080490112305 2836.72119140625 81.76
1679 194.032562255859 3469.51000976562 100
1680
1681 RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:1 841 RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:1
1682 MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676 842 MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676
1683 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 843 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
1684 XCMS groupid (grpid): 143 844 XCMS groupid (grpid): 143
1685 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 845 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
1686 PK$NUM_PEAK: 13 846 PK$NUM_PEAK: 13
1687 PK$PEAK: m/z int. rel.int. 847 PK$PEAK: m/z int. rel.int.
1688 117.042617797852 6342.0810546875 0.31 848 117.042617797852 6342.0810546875 0.31
1689 117.987678527832 68211.828125 3.37 849 117.987678527832 68211.828125 3.37
1690 127.032531738281 20582.015625 1.02 850 127.032531738281 20582.015625 1.02
1697 182.029312133789 6210.8779296875 0.31 857 182.029312133789 6210.8779296875 0.31
1698 183.013916015625 4510.1396484375 0.22 858 183.013916015625 4510.1396484375 0.22
1699 200.040573120117 2027070.25 100 859 200.040573120117 2027070.25 100
1700 207.421112060547 3210.24487304688 0.16 860 207.421112060547 3210.24487304688 0.16
1701 861
1702 RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:1
1703 MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676
1704 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
1705 XCMS groupid (grpid): 143
1706 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
1707 PK$NUM_PEAK: 13
1708 PK$PEAK: m/z int. rel.int.
1709 117.042617797852 6342.0810546875 0.31
1710 117.987678527832 68211.828125 3.37
1711 127.032531738281 20582.015625 1.02
1712 132.053359985352 35976.1640625 1.77
1713 140.995040893555 30093.7421875 1.48
1714 142.598937988281 2839.74487304688 0.14
1715 146.361755371094 2998.41796875 0.15
1716 154.035003662109 13444.572265625 0.66
1717 155.018844604492 3944.63305664062 0.19
1718 182.029312133789 6210.8779296875 0.31
1719 183.013916015625 4510.1396484375 0.22
1720 200.040573120117 2027070.25 100
1721 207.421112060547 3210.24487304688 0.16
1722
1723 RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:2 862 RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:2
1724 MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676 863 MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676
1725 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 864 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
1726 XCMS groupid (grpid): 143 865 XCMS groupid (grpid): 143
1727 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 866 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
1728 PK$NUM_PEAK: 12 867 PK$NUM_PEAK: 12
1729 PK$PEAK: m/z int. rel.int. 868 PK$PEAK: m/z int. rel.int.
1730 112.010238647461 2995.43188476562 0.14 869 112.010238647461 2995.43188476562 0.14
1731 117.042633056641 5056.5439453125 0.24 870 117.042633056641 5056.5439453125 0.24
1732 117.987663269043 71179.4375 3.38 871 117.987663269043 71179.4375 3.38
1738 154.035140991211 12319.0732421875 0.58 877 154.035140991211 12319.0732421875 0.58
1739 182.029663085938 4039.810546875 0.19 878 182.029663085938 4039.810546875 0.19
1740 183.013336181641 3542.32104492188 0.17 879 183.013336181641 3542.32104492188 0.17
1741 200.040573120117 2105842.25 100 880 200.040573120117 2105842.25 100
1742 881
1743 RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:2
1744 MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676
1745 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
1746 XCMS groupid (grpid): 143
1747 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
1748 PK$NUM_PEAK: 12
1749 PK$PEAK: m/z int. rel.int.
1750 112.010238647461 2995.43188476562 0.14
1751 117.042633056641 5056.5439453125 0.24
1752 117.987663269043 71179.4375 3.38
1753 123.095741271973 2928.32397460938 0.14
1754 127.032501220703 4841.11767578125 0.23
1755 132.053314208984 40222.88671875 1.91
1756 140.045013427734 2847.90087890625 0.14
1757 140.994918823242 43853.734375 2.08
1758 154.035140991211 12319.0732421875 0.58
1759 182.029663085938 4039.810546875 0.19
1760 183.013336181641 3542.32104492188 0.17
1761 200.040573120117 2105842.25 100
1762
1763 RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:1 882 RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:1
1764 MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186 883 MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186
1765 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432 884 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432
1766 XCMS groupid (grpid): 150 885 XCMS groupid (grpid): 150
1767 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 886 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
1768 PK$NUM_PEAK: 18 887 PK$NUM_PEAK: 18
1769 PK$PEAK: m/z int. rel.int. 888 PK$PEAK: m/z int. rel.int.
1770 116.071155548096 20653.5434570312 5.02 889 116.071155548096 20653.5434570312 5.02
1771 119.019195556641 2770.42236328125 0.67 890 119.019195556641 2770.42236328125 0.67
1772 125.07137298584 5385.11376953125 1.31 891 125.07137298584 5385.11376953125 1.31
1784 203.138000488281 101691.2578125 24.7 903 203.138000488281 101691.2578125 24.7
1785 203.139312744141 47779.91796875 11.61 904 203.139312744141 47779.91796875 11.61
1786 203.152862548828 19752.5390625 4.8 905 203.152862548828 19752.5390625 4.8
1787 204.817932128906 6029.38134765625 1.46 906 204.817932128906 6029.38134765625 1.46
1788 907
1789 RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:1
1790 MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186
1791 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432
1792 XCMS groupid (grpid): 150
1793 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
1794 PK$NUM_PEAK: 18
1795 PK$PEAK: m/z int. rel.int.
1796 116.071155548096 20653.5434570312 5.02
1797 119.019195556641 2770.42236328125 0.67
1798 125.07137298584 5385.11376953125 1.31
1799 130.085556030273 6449.21875 1.57
1800 132.101974487305 411630.5 100
1801 138.387115478516 2774.31958007812 0.67
1802 140.106964111328 22111.2734375 5.37
1803 157.133964538574 51208.9997558594 12.44
1804 158.128875732422 15111.2236328125 3.67
1805 161.096771240234 6781.66259765625 1.65
1806 170.445693969727 5899.7978515625 1.43
1807 185.7109375 6658.5439453125 1.62
1808 203.111068725586 10820.138671875 2.63
1809 203.120208740234 7331.47412109375 1.78
1810 203.138000488281 101691.2578125 24.7
1811 203.139312744141 47779.91796875 11.61
1812 203.152862548828 19752.5390625 4.8
1813 204.817932128906 6029.38134765625 1.46
1814
1815 RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:2 908 RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:2
1816 MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186 909 MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186
1817 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432 910 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432
1818 XCMS groupid (grpid): 150 911 XCMS groupid (grpid): 150
1819 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 912 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
1820 PK$NUM_PEAK: 5 913 PK$NUM_PEAK: 5
1821 PK$PEAK: m/z int. rel.int. 914 PK$PEAK: m/z int. rel.int.
1822 116.07096862793 14099.0009765625 6.95 915 116.07096862793 14099.0009765625 6.95
1823 132.102005004883 202760.515625 100 916 132.102005004883 202760.515625 100
1824 157.133499145508 13804.431640625 6.81 917 157.133499145508 13804.431640625 6.81
1825 161.095993041992 10988.53515625 5.42 918 161.095993041992 10988.53515625 5.42
1826 203.152351379395 9337.64099121094 4.61 919 203.152351379395 9337.64099121094 4.61
1827 920
1828 RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:2
1829 MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186
1830 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432
1831 XCMS groupid (grpid): 150
1832 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
1833 PK$NUM_PEAK: 5
1834 PK$PEAK: m/z int. rel.int.
1835 116.07096862793 14099.0009765625 6.95
1836 132.102005004883 202760.515625 100
1837 157.133499145508 13804.431640625 6.81
1838 161.095993041992 10988.53515625 5.42
1839 203.152351379395 9337.64099121094 4.61
1840
1841 RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:1 921 RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:1
1842 MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641 922 MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641
1843 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382 923 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382
1844 XCMS groupid (grpid): 152 924 XCMS groupid (grpid): 152
1845 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 925 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
1846 PK$NUM_PEAK: 10 926 PK$NUM_PEAK: 10
1847 PK$PEAK: m/z int. rel.int. 927 PK$PEAK: m/z int. rel.int.
1848 103.039367675781 4378.82373046875 0.71 928 103.039367675781 4378.82373046875 0.71
1849 116.070835113525 52000.734375 8.43 929 116.070835113525 52000.734375 8.43
1850 117.074249267578 73425.046875 11.9 930 117.074249267578 73425.046875 11.9
1854 144.101837158203 81904.890625 13.28 934 144.101837158203 81904.890625 13.28
1855 145.049530029297 242301.34375 39.28 935 145.049530029297 242301.34375 39.28
1856 162.07600402832 4448.66784667969 0.72 936 162.07600402832 4448.66784667969 0.72
1857 204.122970581055 616905.6875 100 937 204.122970581055 616905.6875 100
1858 938
1859 RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:1
1860 MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641
1861 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382
1862 XCMS groupid (grpid): 152
1863 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
1864 PK$NUM_PEAK: 10
1865 PK$PEAK: m/z int. rel.int.
1866 103.039367675781 4378.82373046875 0.71
1867 116.070835113525 52000.734375 8.43
1868 117.074249267578 73425.046875 11.9
1869 126.054992675781 54120.14453125 8.77
1870 138.054794311523 57503.59765625 9.32
1871 144.065551757812 16610.201171875 2.69
1872 144.101837158203 81904.890625 13.28
1873 145.049530029297 242301.34375 39.28
1874 162.07600402832 4448.66784667969 0.72
1875 204.122970581055 616905.6875 100
1876
1877 RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:2 939 RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:2
1878 MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641 940 MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641
1879 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382 941 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382
1880 XCMS groupid (grpid): 152 942 XCMS groupid (grpid): 152
1881 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 943 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
1882 PK$NUM_PEAK: 24 944 PK$NUM_PEAK: 24
1883 PK$PEAK: m/z int. rel.int. 945 PK$PEAK: m/z int. rel.int.
1884 101.024070739746 2549.65844726562 0.05 946 101.024070739746 2549.65844726562 0.05
1885 103.039604187012 44728.91015625 0.93 947 103.039604187012 44728.91015625 0.93
1886 103.384941101074 28550.306640625 0.6 948 103.384941101074 28550.306640625 0.6
1904 173.963897705078 26845.693359375 0.56 966 173.963897705078 26845.693359375 0.56
1905 186.075775146484 5275.0185546875 0.11 967 186.075775146484 5275.0185546875 0.11
1906 186.56770324707 2513.05346679688 0.05 968 186.56770324707 2513.05346679688 0.05
1907 204.122985839844 4792410.6953125 100 969 204.122985839844 4792410.6953125 100
1908 970
1909 RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:2
1910 MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641
1911 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382
1912 XCMS groupid (grpid): 152
1913 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
1914 PK$NUM_PEAK: 24
1915 PK$PEAK: m/z int. rel.int.
1916 101.024070739746 2549.65844726562 0.05
1917 103.039604187012 44728.91015625 0.93
1918 103.384941101074 28550.306640625 0.6
1919 109.028610229492 9569.9111328125 0.2
1920 110.023971557617 2709.85107421875 0.06
1921 113.250282287598 26210.8046875 0.55
1922 117.074279785156 42779.11328125 0.89
1923 124.08716583252 16795.25390625 0.35
1924 125.880447387695 2691.83837890625 0.06
1925 126.055160522461 86498.7734375 1.8
1926 127.039108276367 3200.34375 0.07
1927 129.07829284668 98631.4765625 2.06
1928 138.054977416992 177051.46875 3.69
1929 144.065414428711 56831.3046875 1.19
1930 144.090408325195 25124.802734375 0.52
1931 144.101791381836 690809.51953125 14.41
1932 145.037979125977 4413.583984375 0.09
1933 145.04948425293 2107272.54296875 43.97
1934 145.060363769531 5262.61083984375 0.11
1935 168.065170288086 16167.7177734375 0.34
1936 173.963897705078 26845.693359375 0.56
1937 186.075775146484 5275.0185546875 0.11
1938 186.56770324707 2513.05346679688 0.05
1939 204.122985839844 4792410.6953125 100
1940
1941 RECORD_TITLE: MZ:207.016 | RT:41.8 | grpid:158 | file:2 971 RECORD_TITLE: MZ:207.016 | RT:41.8 | grpid:158 | file:2
1942 MS$FOCUSED_ION: PRECURSOR_M/Z 207.015970241864 972 MS$FOCUSED_ION: PRECURSOR_M/Z 207.015970241864
1943 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645 973 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645
1944 XCMS groupid (grpid): 158 974 XCMS groupid (grpid): 158
1945 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 975 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
1946 PK$NUM_PEAK: 19 976 PK$NUM_PEAK: 19
1947 PK$PEAK: m/z int. rel.int. 977 PK$PEAK: m/z int. rel.int.
1948 102.055213928223 14664.9248046875 10.68 978 102.055213928223 14664.9248046875 10.68
1949 104.992233276367 2625.12451171875 1.91 979 104.992233276367 2625.12451171875 1.91
1950 120.00316619873 3167.53002929688 2.31 980 120.00316619873 3167.53002929688 2.31
1963 207.034118652344 5699.5263671875 4.15 993 207.034118652344 5699.5263671875 4.15
1964 207.052230834961 15843.6455078125 11.54 994 207.052230834961 15843.6455078125 11.54
1965 207.098617553711 2919.48852539062 2.13 995 207.098617553711 2919.48852539062 2.13
1966 207.174377441406 3961.92211914062 2.88 996 207.174377441406 3961.92211914062 2.88
1967 997
1968 RECORD_TITLE: MZ:207.016 | RT:41.8 | grpid:158 | file:2
1969 MS$FOCUSED_ION: PRECURSOR_M/Z 207.015970241864
1970 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645
1971 XCMS groupid (grpid): 158
1972 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
1973 PK$NUM_PEAK: 19
1974 PK$PEAK: m/z int. rel.int.
1975 102.055213928223 14664.9248046875 10.68
1976 104.992233276367 2625.12451171875 1.91
1977 120.00316619873 3167.53002929688 2.31
1978 120.065727233887 39810.953125 28.98
1979 125.714157104492 2278.95581054688 1.66
1980 125.770439147949 2413.32568359375 1.76
1981 130.049896240234 9405.2138671875 6.85
1982 145.133407592773 2169.822265625 1.58
1983 146.981994628906 18833.076171875 13.71
1984 147.985076904297 12737.52734375 9.27
1985 149.018768310547 3681.16088867188 2.68
1986 169.94026184082 2372.8515625 1.73
1987 177.024551391602 9060.5927734375 6.6
1988 189.087188720703 11364.271484375 8.27
1989 207.014282226562 137352.125 100
1990 207.034118652344 5699.5263671875 4.15
1991 207.052230834961 15843.6455078125 11.54
1992 207.098617553711 2919.48852539062 2.13
1993 207.174377441406 3961.92211914062 2.88
1994
1995 RECORD_TITLE: MZ:214.0624 | RT:55.4 | grpid:172 | file:2 998 RECORD_TITLE: MZ:214.0624 | RT:55.4 | grpid:172 | file:2
1996 MS$FOCUSED_ION: PRECURSOR_M/Z 214.06240374159 999 MS$FOCUSED_ION: PRECURSOR_M/Z 214.06240374159
1997 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188 1000 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188
1998 XCMS groupid (grpid): 172 1001 XCMS groupid (grpid): 172
1999 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1002 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
2000 PK$NUM_PEAK: 14 1003 PK$NUM_PEAK: 14
2001 PK$PEAK: m/z int. rel.int. 1004 PK$PEAK: m/z int. rel.int.
2002 100.022003173828 18210.814453125 0.48 1005 100.022003173828 18210.814453125 0.48
2003 112.021865844727 105520.359375 2.8 1006 112.021865844727 105520.359375 2.8
2004 112.029098510742 4534.3564453125 0.12 1007 112.029098510742 4534.3564453125 0.12
2012 170.074661254883 55442.0390625 1.47 1015 170.074661254883 55442.0390625 1.47
2013 197.064270019531 5371.8564453125 0.14 1016 197.064270019531 5371.8564453125 0.14
2014 197.093124389648 3679.029296875 0.1 1017 197.093124389648 3679.029296875 0.1
2015 214.064468383789 307880.84375 8.16 1018 214.064468383789 307880.84375 8.16
2016 1019
2017 RECORD_TITLE: MZ:214.0624 | RT:55.4 | grpid:172 | file:2
2018 MS$FOCUSED_ION: PRECURSOR_M/Z 214.06240374159
2019 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188
2020 XCMS groupid (grpid): 172
2021 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
2022 PK$NUM_PEAK: 14
2023 PK$PEAK: m/z int. rel.int.
2024 100.022003173828 18210.814453125 0.48
2025 112.021865844727 105520.359375 2.8
2026 112.029098510742 4534.3564453125 0.12
2027 127.032608032227 3771385.25 100
2028 129.048873901367 9994.1298828125 0.26
2029 137.094848632812 40517.13671875 1.07
2030 139.032440185547 14027.0390625 0.37
2031 141.000549316406 32761.166015625 0.87
2032 141.048263549805 10484.16796875 0.28
2033 158.02702331543 16497.7265625 0.44
2034 170.074661254883 55442.0390625 1.47
2035 197.064270019531 5371.8564453125 0.14
2036 197.093124389648 3679.029296875 0.1
2037 214.064468383789 307880.84375 8.16
2038
2039 RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:1 1020 RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:1
2040 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909 1021 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909
2041 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403 1022 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
2042 XCMS groupid (grpid): 180 1023 XCMS groupid (grpid): 180
2043 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1024 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
2044 PK$NUM_PEAK: 2
2045 PK$PEAK: m/z int. rel.int.
2046 159.066215515137 3238.22875976562 37.5
2047 218.138641357422 8636.0166015625 100
2048
2049 RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:1
2050 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909
2051 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
2052 XCMS groupid (grpid): 180
2053 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
2054 PK$NUM_PEAK: 2 1025 PK$NUM_PEAK: 2
2055 PK$PEAK: m/z int. rel.int. 1026 PK$PEAK: m/z int. rel.int.
2056 159.066215515137 3238.22875976562 37.5 1027 159.066215515137 3238.22875976562 37.5
2057 218.138641357422 8636.0166015625 100 1028 218.138641357422 8636.0166015625 100
2058 1029
2059 RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:2 1030 RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:2
2060 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909 1031 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909
2061 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403 1032 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
2062 XCMS groupid (grpid): 180 1033 XCMS groupid (grpid): 180
2063 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1034 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
2064 PK$NUM_PEAK: 2
2065 PK$PEAK: m/z int. rel.int.
2066 129.054916381836 3304.31335449219 22.97
2067 218.138702392578 14387.341796875 100
2068
2069 RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:2
2070 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909
2071 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
2072 XCMS groupid (grpid): 180
2073 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
2074 PK$NUM_PEAK: 2 1035 PK$NUM_PEAK: 2
2075 PK$PEAK: m/z int. rel.int. 1036 PK$PEAK: m/z int. rel.int.
2076 129.054916381836 3304.31335449219 22.97 1037 129.054916381836 3304.31335449219 22.97
2077 218.138702392578 14387.341796875 100 1038 218.138702392578 14387.341796875 100
2078 1039
2079 RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:1 1040 RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:1
2080 MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256 1041 MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256
2081 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 1042 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
2082 XCMS groupid (grpid): 182 1043 XCMS groupid (grpid): 182
2083 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1044 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
2084 PK$NUM_PEAK: 17 1045 PK$NUM_PEAK: 17
2085 PK$PEAK: m/z int. rel.int. 1046 PK$PEAK: m/z int. rel.int.
2086 117.065925598145 4331.37890625 0.21 1047 117.065925598145 4331.37890625 0.21
2087 119.085418701172 4587.7412109375 0.23 1048 119.085418701172 4587.7412109375 0.23
2088 121.101333618164 5698.80517578125 0.28 1049 121.101333618164 5698.80517578125 0.28
2099 202.754135131836 3789.76586914062 0.19 1060 202.754135131836 3789.76586914062 0.19
2100 203.142944335938 95550.71875 4.72 1061 203.142944335938 95550.71875 4.72
2101 219.133941650391 199327.734375 9.85 1062 219.133941650391 199327.734375 9.85
2102 219.174087524414 297299.6875 14.7 1063 219.174087524414 297299.6875 14.7
2103 1064
2104 RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:1
2105 MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256
2106 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
2107 XCMS groupid (grpid): 182
2108 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
2109 PK$NUM_PEAK: 17
2110 PK$PEAK: m/z int. rel.int.
2111 117.065925598145 4331.37890625 0.21
2112 119.085418701172 4587.7412109375 0.23
2113 121.101333618164 5698.80517578125 0.28
2114 126.091384887695 16064.4111328125 0.79
2115 128.107162475586 102154.1328125 5.05
2116 132.101928710938 2022611.75 100
2117 133.101196289062 5687.90185546875 0.28
2118 155.117919921875 24920.931640625 1.23
2119 161.132385253906 6279.27978515625 0.31
2120 172.096343994141 31113.580078125 1.54
2121 173.128372192383 895054.375 44.25
2122 180.904510498047 3674.49365234375 0.18
2123 201.123245239258 130626.78125 6.46
2124 202.754135131836 3789.76586914062 0.19
2125 203.142944335938 95550.71875 4.72
2126 219.133941650391 199327.734375 9.85
2127 219.174087524414 297299.6875 14.7
2128
2129 RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:2 1065 RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:2
2130 MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256 1066 MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256
2131 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 1067 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
2132 XCMS groupid (grpid): 182 1068 XCMS groupid (grpid): 182
2133 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1069 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
2134 PK$NUM_PEAK: 17 1070 PK$NUM_PEAK: 17
2135 PK$PEAK: m/z int. rel.int. 1071 PK$PEAK: m/z int. rel.int.
2136 105.063270568848 4203.001953125 0.18 1072 105.063270568848 4203.001953125 0.18
2137 110.096893310547 4522.54443359375 0.19 1073 110.096893310547 4522.54443359375 0.19
2138 112.11270904541 5338.60205078125 0.23 1074 112.11270904541 5338.60205078125 0.23
2149 203.142913818359 105523.640625 4.48 1085 203.142913818359 105523.640625 4.48
2150 219.134048461914 212437.609375 9.01 1086 219.134048461914 212437.609375 9.01
2151 219.174209594727 327119.375 13.88 1087 219.174209594727 327119.375 13.88
2152 222.249847412109 3721.74389648438 0.16 1088 222.249847412109 3721.74389648438 0.16
2153 1089
2154 RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:2
2155 MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256
2156 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
2157 XCMS groupid (grpid): 182
2158 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
2159 PK$NUM_PEAK: 17
2160 PK$PEAK: m/z int. rel.int.
2161 105.063270568848 4203.001953125 0.18
2162 110.096893310547 4522.54443359375 0.19
2163 112.11270904541 5338.60205078125 0.23
2164 116.986259460449 5649.759765625 0.24
2165 117.06591796875 4515.78662109375 0.19
2166 126.091438293457 20249.6015625 0.86
2167 128.107208251953 120659.59375 5.12
2168 132.101974487305 2357033.25 100
2169 133.10124206543 5141.18505859375 0.22
2170 155.117614746094 24253.45703125 1.03
2171 172.097229003906 28655.04296875 1.22
2172 173.128463745117 1074516.375 45.59
2173 201.123107910156 142628.015625 6.05
2174 203.142913818359 105523.640625 4.48
2175 219.134048461914 212437.609375 9.01
2176 219.174209594727 327119.375 13.88
2177 222.249847412109 3721.74389648438 0.16
2178
2179 RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:1 1090 RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:1
2180 MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597 1091 MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597
2181 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273 1092 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273
2182 XCMS groupid (grpid): 199 1093 XCMS groupid (grpid): 199
2183 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1094 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
2184 PK$NUM_PEAK: 37 1095 PK$NUM_PEAK: 37
2185 PK$PEAK: m/z int. rel.int. 1096 PK$PEAK: m/z int. rel.int.
2186 109.063865661621 3976.69848632812 0.09 1097 109.063865661621 3976.69848632812 0.09
2187 110.071586608887 4306134.625 100 1098 110.071586608887 4306134.625 100
2188 111.055419921875 13536.3588867188 0.31 1099 111.055419921875 13536.3588867188 0.31
2219 224.923370361328 3780.64306640625 0.09 1130 224.923370361328 3780.64306640625 0.09
2220 227.097503662109 23334.078125 0.54 1131 227.097503662109 23334.078125 0.54
2221 227.113647460938 218042 5.06 1132 227.113647460938 218042 5.06
2222 227.117202758789 104483.0078125 2.43 1133 227.117202758789 104483.0078125 2.43
2223 1134
2224 RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:1
2225 MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597
2226 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273
2227 XCMS groupid (grpid): 199
2228 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
2229 PK$NUM_PEAK: 37
2230 PK$PEAK: m/z int. rel.int.
2231 109.063865661621 3976.69848632812 0.09
2232 110.071586608887 4306134.625 100
2233 111.055419921875 13536.3588867188 0.31
2234 112.087211608887 31349.716796875 0.73
2235 114.961769104004 4038.513671875 0.09
2236 116.070880889893 101813.242431641 2.36
2237 120.884796142578 3409.80908203125 0.08
2238 122.071449279785 621572.703125 14.43
2239 124.086822509766 5438.34350585938 0.13
2240 128.031753540039 50135.078125 1.16
2241 134.071258544922 4929.89697265625 0.11
2242 136.087051391602 30083.8427734375 0.7
2243 138.06615447998 42256.64453125 0.98
2244 146.071067810059 72860.27734375 1.69
2245 148.086685180664 7030.39697265625 0.16
2246 150.785430908203 5283.994140625 0.12
2247 152.081825256348 210087.75 4.88
2248 156.076751708984 1795464.875 41.7
2249 159.049118041992 4586.6982421875 0.11
2250 163.965179443359 4605.9501953125 0.11
2251 164.081802368164 558786.484375 12.98
2252 166.097290039062 5532.03466796875 0.13
2253 180.076728820801 166122.7578125 3.86
2254 181.1083984375 386895.203125 8.98
2255 182.090789794922 6439.70166015625 0.15
2256 185.092193603516 23619.828125 0.55
2257 185.227569580078 5673.0751953125 0.13
2258 192.076904296875 94410.91015625 2.19
2259 198.087135314941 52485.2265625 1.22
2260 198.869476318359 3270.02294921875 0.08
2261 209.103057861328 75399.5703125 1.75
2262 209.10546875 52783.671875 1.23
2263 210.087188720703 759868.3125 17.65
2264 224.923370361328 3780.64306640625 0.09
2265 227.097503662109 23334.078125 0.54
2266 227.113647460938 218042 5.06
2267 227.117202758789 104483.0078125 2.43
2268
2269 RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:2 1135 RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:2
2270 MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597 1136 MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597
2271 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273 1137 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273
2272 XCMS groupid (grpid): 199 1138 XCMS groupid (grpid): 199
2273 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1139 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
2274 PK$NUM_PEAK: 39 1140 PK$NUM_PEAK: 39
2275 PK$PEAK: m/z int. rel.int. 1141 PK$PEAK: m/z int. rel.int.
2276 109.063323974609 4221.65771484375 0.09 1142 109.063323974609 4221.65771484375 0.09
2277 110.071586608887 4907007.625 100 1143 110.071586608887 4907007.625 100
2278 111.055290222168 20111.91796875 0.41 1144 111.055290222168 20111.91796875 0.41
2311 209.104507446289 41406.42578125 0.84 1177 209.104507446289 41406.42578125 0.84
2312 210.087196350098 814492.96875 16.6 1178 210.087196350098 814492.96875 16.6
2313 227.113571166992 237832.515625 4.85 1179 227.113571166992 237832.515625 4.85
2314 227.117202758789 149649.421875 3.05 1180 227.117202758789 149649.421875 3.05
2315 1181
2316 RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:2
2317 MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597
2318 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273
2319 XCMS groupid (grpid): 199
2320 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
2321 PK$NUM_PEAK: 39
2322 PK$PEAK: m/z int. rel.int.
2323 109.063323974609 4221.65771484375 0.09
2324 110.071586608887 4907007.625 100
2325 111.055290222168 20111.91796875 0.41
2326 112.08727645874 31863.1630859375 0.65
2327 116.062522888184 5434.8310546875 0.11
2328 116.070919036865 115828.205078125 2.36
2329 122.071472167969 714507.40625 14.56
2330 124.086753845215 4588.31640625 0.09
2331 128.032089233398 74231.078125 1.51
2332 136.086883544922 42053.5888671875 0.86
2333 138.06615447998 44104.2685546875 0.9
2334 139.050079345703 7219.65087890625 0.15
2335 139.05094909668 6357.27099609375 0.13
2336 145.14469909668 3823.6279296875 0.08
2337 146.07103729248 82355.41015625 1.68
2338 147.054962158203 5208.69189453125 0.11
2339 148.087280273438 6229.13134765625 0.13
2340 152.081748962402 239232.28125 4.88
2341 153.128067016602 3270.22680664062 0.07
2342 154.060882568359 5990.9248046875 0.12
2343 156.076759338379 2007945.6875 40.92
2344 164.081802368164 633322.046875 12.91
2345 164.141479492188 5804.94580078125 0.12
2346 166.061492919922 7163.70751953125 0.15
2347 166.096435546875 3583.4150390625 0.07
2348 166.097686767578 10044.3232421875 0.2
2349 178.063537597656 5560.33203125 0.11
2350 180.076629638672 176944.71875 3.61
2351 181.108428955078 455760.46875 9.29
2352 182.092300415039 18926.6875 0.39
2353 185.092254638672 33003.75390625 0.67
2354 192.076805114746 116264.359375 2.37
2355 198.086982727051 67567.3984375 1.38
2356 198.102767944336 5951.31640625 0.12
2357 209.103179931641 67038.6328125 1.37
2358 209.104507446289 41406.42578125 0.84
2359 210.087196350098 814492.96875 16.6
2360 227.113571166992 237832.515625 4.85
2361 227.117202758789 149649.421875 3.05
2362
2363 RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:1 1182 RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:1
2364 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191 1183 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191
2365 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 1184 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
2366 XCMS groupid (grpid): 205 1185 XCMS groupid (grpid): 205
2367 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1186 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
2368 PK$NUM_PEAK: 11 1187 PK$NUM_PEAK: 11
2369 PK$PEAK: m/z int. rel.int. 1188 PK$PEAK: m/z int. rel.int.
2370 114.055233001709 73183.349609375 6.61 1189 114.055233001709 73183.349609375 6.61
2371 114.091724395752 26766.3896484375 2.42 1190 114.091724395752 26766.3896484375 2.42
2372 116.070861816406 18596.2734375 1.68 1191 116.070861816406 18596.2734375 1.68
2377 142.086227416992 600968.9375 54.28 1196 142.086227416992 600968.9375 54.28
2378 170.081062316895 40555.919921875 3.66 1197 170.081062316895 40555.919921875 3.66
2379 183.112739562988 113964.578125 10.29 1198 183.112739562988 113964.578125 10.29
2380 229.15461730957 1107156.0546875 100 1199 229.15461730957 1107156.0546875 100
2381 1200
2382 RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:1
2383 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191
2384 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
2385 XCMS groupid (grpid): 205
2386 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
2387 PK$NUM_PEAK: 11
2388 PK$PEAK: m/z int. rel.int.
2389 114.055233001709 73183.349609375 6.61
2390 114.091724395752 26766.3896484375 2.42
2391 116.070861816406 18596.2734375 1.68
2392 118.086528778076 91277.423828125 8.24
2393 124.07585144043 69204.625 6.25
2394 126.091472625732 14020.0766601562 1.27
2395 138.091316223145 16997.80859375 1.54
2396 142.086227416992 600968.9375 54.28
2397 170.081062316895 40555.919921875 3.66
2398 183.112739562988 113964.578125 10.29
2399 229.15461730957 1107156.0546875 100
2400
2401 RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:2 1201 RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:2
2402 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191 1202 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191
2403 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 1203 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
2404 XCMS groupid (grpid): 205 1204 XCMS groupid (grpid): 205
2405 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1205 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
2406 PK$NUM_PEAK: 12 1206 PK$NUM_PEAK: 12
2407 PK$PEAK: m/z int. rel.int. 1207 PK$PEAK: m/z int. rel.int.
2408 114.055229187012 60647.390625 5.08 1208 114.055229187012 60647.390625 5.08
2409 114.091598510742 41155.61328125 3.45 1209 114.091598510742 41155.61328125 3.45
2410 116.07075881958 25772.126953125 2.16 1210 116.07075881958 25772.126953125 2.16
2416 155.118011474609 11454.3654785156 0.96 1216 155.118011474609 11454.3654785156 0.96
2417 170.080909729004 44685.794921875 3.74 1217 170.080909729004 44685.794921875 3.74
2418 183.11270904541 141906.015625 11.88 1218 183.11270904541 141906.015625 11.88
2419 229.154541015625 1194618.0703125 100 1219 229.154541015625 1194618.0703125 100
2420 1220
2421 RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:2
2422 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191
2423 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
2424 XCMS groupid (grpid): 205
2425 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
2426 PK$NUM_PEAK: 12
2427 PK$PEAK: m/z int. rel.int.
2428 114.055229187012 60647.390625 5.08
2429 114.091598510742 41155.61328125 3.45
2430 116.07075881958 25772.126953125 2.16
2431 118.08646774292 110920.234375 9.28
2432 124.075756072998 114449.3984375 9.58
2433 126.09156036377 17345.4731445312 1.45
2434 138.091049194336 16867.7497558594 1.41
2435 142.08625793457 654026.6875 54.75
2436 155.118011474609 11454.3654785156 0.96
2437 170.080909729004 44685.794921875 3.74
2438 183.11270904541 141906.015625 11.88
2439 229.154541015625 1194618.0703125 100
2440
2441 RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:1 1221 RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:1
2442 MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093 1222 MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093
2443 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434 1223 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434
2444 XCMS groupid (grpid): 206 1224 XCMS groupid (grpid): 206
2445 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1225 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
2446 PK$NUM_PEAK: 17 1226 PK$NUM_PEAK: 17
2447 PK$PEAK: m/z int. rel.int. 1227 PK$PEAK: m/z int. rel.int.
2448 100.23999786377 2375.47680664062 3.67 1228 100.23999786377 2375.47680664062 3.67
2449 134.948608398438 2629.12426757812 4.06 1229 134.948608398438 2629.12426757812 4.06
2450 144.102401733398 5664.46728515625 8.75 1230 144.102401733398 5664.46728515625 8.75
2461 230.074829101562 3314.45288085938 5.12 1241 230.074829101562 3314.45288085938 5.12
2462 230.138198852539 64708.8984375 100 1242 230.138198852539 64708.8984375 100
2463 230.157638549805 8235.0732421875 12.73 1243 230.157638549805 8235.0732421875 12.73
2464 252.623626708984 2589.5390625 4 1244 252.623626708984 2589.5390625 4
2465 1245
2466 RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:1
2467 MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093
2468 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434
2469 XCMS groupid (grpid): 206
2470 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
2471 PK$NUM_PEAK: 17
2472 PK$PEAK: m/z int. rel.int.
2473 100.23999786377 2375.47680664062 3.67
2474 134.948608398438 2629.12426757812 4.06
2475 144.102401733398 5664.46728515625 8.75
2476 155.723358154297 2731.0634765625 4.22
2477 157.907409667969 2933.0439453125 4.53
2478 166.047592163086 15541.818359375 24.02
2479 170.705688476562 2597.7197265625 4.01
2480 171.065200805664 47139.09375 72.85
2481 175.505096435547 2865.88891601562 4.43
2482 175.522003173828 2354.20971679688 3.64
2483 184.334548950195 2978.513671875 4.6
2484 224.660781860352 2611.29052734375 4.04
2485 230.048034667969 3023.58984375 4.67
2486 230.074829101562 3314.45288085938 5.12
2487 230.138198852539 64708.8984375 100
2488 230.157638549805 8235.0732421875 12.73
2489 252.623626708984 2589.5390625 4
2490
2491 RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:2 1246 RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:2
2492 MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093 1247 MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093
2493 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434 1248 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434
2494 XCMS groupid (grpid): 206 1249 XCMS groupid (grpid): 206
2495 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1250 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
2496 PK$NUM_PEAK: 16 1251 PK$NUM_PEAK: 16
2497 PK$PEAK: m/z int. rel.int. 1252 PK$PEAK: m/z int. rel.int.
2498 103.442092895508 2566.20703125 3.91 1253 103.442092895508 2566.20703125 3.91
2499 118.637107849121 2638.11669921875 4.02 1254 118.637107849121 2638.11669921875 4.02
2500 133.330627441406 2652.22534179688 4.05 1255 133.330627441406 2652.22534179688 4.05
2510 204.917419433594 2715.51708984375 4.14 1265 204.917419433594 2715.51708984375 4.14
2511 230.046417236328 4664.95068359375 7.12 1266 230.046417236328 4664.95068359375 7.12
2512 230.138244628906 65551.83984375 100 1267 230.138244628906 65551.83984375 100
2513 230.155090332031 8631.9453125 13.17 1268 230.155090332031 8631.9453125 13.17
2514 1269
2515 RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:2
2516 MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093
2517 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434
2518 XCMS groupid (grpid): 206
2519 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
2520 PK$NUM_PEAK: 16
2521 PK$PEAK: m/z int. rel.int.
2522 103.442092895508 2566.20703125 3.91
2523 118.637107849121 2638.11669921875 4.02
2524 133.330627441406 2652.22534179688 4.05
2525 139.023971557617 2837.33520507812 4.33
2526 144.102294921875 13455.767578125 20.53
2527 154.53678894043 2769.9482421875 4.23
2528 166.047912597656 9638.998046875 14.7
2529 167.984619140625 2446.177734375 3.73
2530 170.596984863281 2782.6201171875 4.24
2531 171.064888000488 53719.361328125 81.95
2532 198.879165649414 3006.13061523438 4.59
2533 199.904586791992 2728.13745117188 4.16
2534 204.917419433594 2715.51708984375 4.14
2535 230.046417236328 4664.95068359375 7.12
2536 230.138244628906 65551.83984375 100
2537 230.155090332031 8631.9453125 13.17
2538
2539 RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:1 1270 RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:1
2540 MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829 1271 MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829
2541 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 1272 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
2542 XCMS groupid (grpid): 209 1273 XCMS groupid (grpid): 209
2543 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1274 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
2544 PK$NUM_PEAK: 7 1275 PK$NUM_PEAK: 7
2545 PK$PEAK: m/z int. rel.int. 1276 PK$PEAK: m/z int. rel.int.
2546 111.466903686523 3197.19702148438 13.95 1277 111.466903686523 3197.19702148438 13.95
2547 116.07112121582 3271.9736328125 14.27 1278 116.07112121582 3271.9736328125 14.27
2548 118.086364746094 22924.626953125 100 1279 118.086364746094 22924.626953125 100
2549 132.357925415039 2541.77392578125 11.09 1280 132.357925415039 2541.77392578125 11.09
2550 179.655456542969 2593.84716796875 11.31 1281 179.655456542969 2593.84716796875 11.31
2551 185.16487121582 4451.75 19.42 1282 185.16487121582 4451.75 19.42
2552 231.170959472656 13349.1865234375 58.23 1283 231.170959472656 13349.1865234375 58.23
2553 1284
2554 RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:1
2555 MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829
2556 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
2557 XCMS groupid (grpid): 209
2558 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
2559 PK$NUM_PEAK: 7
2560 PK$PEAK: m/z int. rel.int.
2561 111.466903686523 3197.19702148438 13.95
2562 116.07112121582 3271.9736328125 14.27
2563 118.086364746094 22924.626953125 100
2564 132.357925415039 2541.77392578125 11.09
2565 179.655456542969 2593.84716796875 11.31
2566 185.16487121582 4451.75 19.42
2567 231.170959472656 13349.1865234375 58.23
2568
2569 RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:2 1285 RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:2
2570 MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829 1286 MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829
2571 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 1287 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
2572 XCMS groupid (grpid): 209 1288 XCMS groupid (grpid): 209
2573 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1289 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
2574 PK$NUM_PEAK: 6 1290 PK$NUM_PEAK: 6
2575 PK$PEAK: m/z int. rel.int. 1291 PK$PEAK: m/z int. rel.int.
2576 116.427024841309 2544.30590820312 8.85 1292 116.427024841309 2544.30590820312 8.85
2577 118.086326599121 28757.314453125 100 1293 118.086326599121 28757.314453125 100
2578 134.190277099609 2779.22607421875 9.66 1294 134.190277099609 2779.22607421875 9.66
2579 185.16487121582 11899.6162109375 41.38 1295 185.16487121582 11899.6162109375 41.38
2580 231.170867919922 12690.720703125 44.13 1296 231.170867919922 12690.720703125 44.13
2581 242.216293334961 3109.39599609375 10.81 1297 242.216293334961 3109.39599609375 10.81
2582 1298
2583 RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:2
2584 MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829
2585 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
2586 XCMS groupid (grpid): 209
2587 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
2588 PK$NUM_PEAK: 6
2589 PK$PEAK: m/z int. rel.int.
2590 116.427024841309 2544.30590820312 8.85
2591 118.086326599121 28757.314453125 100
2592 134.190277099609 2779.22607421875 9.66
2593 185.16487121582 11899.6162109375 41.38
2594 231.170867919922 12690.720703125 44.13
2595 242.216293334961 3109.39599609375 10.81
2596
2597 RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:1 1299 RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:1
2598 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464 1300 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464
2599 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 1301 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
2600 XCMS groupid (grpid): 214 1302 XCMS groupid (grpid): 214
2601 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1303 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
2602 PK$NUM_PEAK: 10 1304 PK$NUM_PEAK: 10
2603 PK$PEAK: m/z int. rel.int. 1305 PK$PEAK: m/z int. rel.int.
2604 101.071445465088 51549.6220703125 22.16 1306 101.071445465088 51549.6220703125 22.16
2605 102.055347442627 66484.62109375 28.58 1307 102.055347442627 66484.62109375 28.58
2606 120.065692901611 232610.4609375 100 1308 120.065692901611 232610.4609375 100
2610 152.106994628906 4649.77038574219 2 1312 152.106994628906 4649.77038574219 2
2611 187.144264221191 187231.80078125 80.49 1313 187.144264221191 187231.80078125 80.49
2612 215.139007568359 48739.20703125 20.95 1314 215.139007568359 48739.20703125 20.95
2613 233.149719238281 36277.1650390625 15.6 1315 233.149719238281 36277.1650390625 15.6
2614 1316
2615 RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:1
2616 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464
2617 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
2618 XCMS groupid (grpid): 214
2619 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
2620 PK$NUM_PEAK: 10
2621 PK$PEAK: m/z int. rel.int.
2622 101.071445465088 51549.6220703125 22.16
2623 102.055347442627 66484.62109375 28.58
2624 120.065692901611 232610.4609375 100
2625 130.049911499023 48948.583984375 21.04
2626 132.102035522461 32436.919921875 13.94
2627 142.122718811035 30997.4084472656 13.33
2628 152.106994628906 4649.77038574219 2
2629 187.144264221191 187231.80078125 80.49
2630 215.139007568359 48739.20703125 20.95
2631 233.149719238281 36277.1650390625 15.6
2632
2633 RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:2 1317 RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:2
2634 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464 1318 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464
2635 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 1319 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
2636 XCMS groupid (grpid): 214 1320 XCMS groupid (grpid): 214
2637 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1321 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
2638 PK$NUM_PEAK: 8 1322 PK$NUM_PEAK: 8
2639 PK$PEAK: m/z int. rel.int. 1323 PK$PEAK: m/z int. rel.int.
2640 102.055397033691 51696.87890625 22.8 1324 102.055397033691 51696.87890625 22.8
2641 120.065738677979 226702.9609375 100 1325 120.065738677979 226702.9609375 100
2642 130.049781799316 45556.30859375 20.1 1326 130.049781799316 45556.30859375 20.1
2644 142.122772216797 8058.5205078125 3.55 1328 142.122772216797 8058.5205078125 3.55
2645 187.14395904541 12489.4829101562 5.51 1329 187.14395904541 12489.4829101562 5.51
2646 215.139099121094 40721.81640625 17.96 1330 215.139099121094 40721.81640625 17.96
2647 233.149711608887 37191.212890625 16.41 1331 233.149711608887 37191.212890625 16.41
2648 1332
2649 RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:2
2650 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464
2651 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
2652 XCMS groupid (grpid): 214
2653 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
2654 PK$NUM_PEAK: 8
2655 PK$PEAK: m/z int. rel.int.
2656 102.055397033691 51696.87890625 22.8
2657 120.065738677979 226702.9609375 100
2658 130.049781799316 45556.30859375 20.1
2659 132.101943969727 27032.3515625 11.92
2660 142.122772216797 8058.5205078125 3.55
2661 187.14395904541 12489.4829101562 5.51
2662 215.139099121094 40721.81640625 17.96
2663 233.149711608887 37191.212890625 16.41
2664
2665 RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:1 1333 RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:1
2666 MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716 1334 MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716
2667 AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952 1335 AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952
2668 XCMS groupid (grpid): 234 1336 XCMS groupid (grpid): 234
2669 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1337 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
2670 PK$NUM_PEAK: 10 1338 PK$NUM_PEAK: 10
2671 PK$PEAK: m/z int. rel.int. 1339 PK$PEAK: m/z int. rel.int.
2672 104.992713928223 340494.65625 100 1340 104.992713928223 340494.65625 100
2673 134.018981933594 6148.11669921875 1.81 1341 134.018981933594 6148.11669921875 1.81
2674 162.950485229492 3323.24096679688 0.98 1342 162.950485229492 3323.24096679688 0.98
2678 186.911956787109 77847.96875 22.86 1346 186.911956787109 77847.96875 22.86
2679 186.995681762695 4629.24658203125 1.36 1347 186.995681762695 4629.24658203125 1.36
2680 204.922775268555 61411.63671875 18.04 1348 204.922775268555 61411.63671875 18.04
2681 216.667694091797 2451.92456054688 0.72 1349 216.667694091797 2451.92456054688 0.72
2682 1350
2683 RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:1
2684 MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716
2685 AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952
2686 XCMS groupid (grpid): 234
2687 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
2688 PK$NUM_PEAK: 10
2689 PK$PEAK: m/z int. rel.int.
2690 104.992713928223 340494.65625 100
2691 134.018981933594 6148.11669921875 1.81
2692 162.950485229492 3323.24096679688 0.98
2693 164.879348754883 2862.37036132812 0.84
2694 171.35090637207 2969.00439453125 0.87
2695 186.895538330078 3287.81958007812 0.97
2696 186.911956787109 77847.96875 22.86
2697 186.995681762695 4629.24658203125 1.36
2698 204.922775268555 61411.63671875 18.04
2699 216.667694091797 2451.92456054688 0.72
2700
2701 RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:2 1351 RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:2
2702 MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716 1352 MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716
2703 AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952 1353 AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952
2704 XCMS groupid (grpid): 234 1354 XCMS groupid (grpid): 234
2705 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1355 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
2706 PK$NUM_PEAK: 9 1356 PK$NUM_PEAK: 9
2707 PK$PEAK: m/z int. rel.int. 1357 PK$PEAK: m/z int. rel.int.
2708 104.992698669434 416298.96875 100 1358 104.992698669434 416298.96875 100
2709 104.999923706055 7185.41552734375 1.73 1359 104.999923706055 7185.41552734375 1.73
2710 134.019241333008 22449.341796875 5.39 1360 134.019241333008 22449.341796875 5.39
2713 183.394256591797 2706.86157226562 0.65 1363 183.394256591797 2706.86157226562 0.65
2714 186.912048339844 68123.859375 16.36 1364 186.912048339844 68123.859375 16.36
2715 186.99592590332 4615.99462890625 1.11 1365 186.99592590332 4615.99462890625 1.11
2716 204.922622680664 49536.19921875 11.9 1366 204.922622680664 49536.19921875 11.9
2717 1367
2718 RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:2
2719 MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716
2720 AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952
2721 XCMS groupid (grpid): 234
2722 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
2723 PK$NUM_PEAK: 9
2724 PK$PEAK: m/z int. rel.int.
2725 104.992698669434 416298.96875 100
2726 104.999923706055 7185.41552734375 1.73
2727 134.019241333008 22449.341796875 5.39
2728 146.019165039062 4753.09130859375 1.14
2729 162.95100402832 3315.03491210938 0.8
2730 183.394256591797 2706.86157226562 0.65
2731 186.912048339844 68123.859375 16.36
2732 186.99592590332 4615.99462890625 1.11
2733 204.922622680664 49536.19921875 11.9
2734
2735 RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:1 1368 RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:1
2736 MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262 1369 MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262
2737 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 1370 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
2738 XCMS groupid (grpid): 235 1371 XCMS groupid (grpid): 235
2739 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1372 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
2740 PK$NUM_PEAK: 8 1373 PK$NUM_PEAK: 8
2741 PK$PEAK: m/z int. rel.int. 1374 PK$PEAK: m/z int. rel.int.
2742 102.847290039062 7233.47998046875 0.33 1375 102.847290039062 7233.47998046875 0.33
2743 103.039291381836 12718.3603515625 0.58 1376 103.039291381836 12718.3603515625 0.58
2744 113.034873962402 2177657.75 100 1377 113.034873962402 2177657.75 100
2746 127.821929931641 6439.4697265625 0.3 1379 127.821929931641 6439.4697265625 0.3
2747 133.049758911133 79959.2890625 3.67 1380 133.049758911133 79959.2890625 3.67
2748 183.691345214844 6732.88623046875 0.31 1381 183.691345214844 6732.88623046875 0.31
2749 245.160766601562 16266.2109375 0.75 1382 245.160766601562 16266.2109375 0.75
2750 1383
2751 RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:1
2752 MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262
2753 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
2754 XCMS groupid (grpid): 235
2755 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
2756 PK$NUM_PEAK: 8
2757 PK$PEAK: m/z int. rel.int.
2758 102.847290039062 7233.47998046875 0.33
2759 103.039291381836 12718.3603515625 0.58
2760 113.034873962402 2177657.75 100
2761 115.039009094238 51866.30859375 2.38
2762 127.821929931641 6439.4697265625 0.3
2763 133.049758911133 79959.2890625 3.67
2764 183.691345214844 6732.88623046875 0.31
2765 245.160766601562 16266.2109375 0.75
2766
2767 RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:2 1384 RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:2
2768 MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262 1385 MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262
2769 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 1386 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
2770 XCMS groupid (grpid): 235 1387 XCMS groupid (grpid): 235
2771 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1388 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
2772 PK$NUM_PEAK: 9 1389 PK$NUM_PEAK: 9
2773 PK$PEAK: m/z int. rel.int. 1390 PK$PEAK: m/z int. rel.int.
2774 103.039436340332 8101.8408203125 0.42 1391 103.039436340332 8101.8408203125 0.42
2775 113.034912109375 1941275.5 100 1392 113.034912109375 1941275.5 100
2776 115.039443969727 48567.2734375 2.5 1393 115.039443969727 48567.2734375 2.5
2779 149.172576904297 5415.865234375 0.28 1396 149.172576904297 5415.865234375 0.28
2780 158.082015991211 5685.69775390625 0.29 1397 158.082015991211 5685.69775390625 0.29
2781 245.160354614258 20578.3828125 1.06 1398 245.160354614258 20578.3828125 1.06
2782 269.657653808594 5373.13623046875 0.28 1399 269.657653808594 5373.13623046875 0.28
2783 1400
2784 RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:2
2785 MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262
2786 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
2787 XCMS groupid (grpid): 235
2788 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
2789 PK$NUM_PEAK: 9
2790 PK$PEAK: m/z int. rel.int.
2791 103.039436340332 8101.8408203125 0.42
2792 113.034912109375 1941275.5 100
2793 115.039443969727 48567.2734375 2.5
2794 133.049758911133 52039.21875 2.68
2795 137.333404541016 5343.7626953125 0.28
2796 149.172576904297 5415.865234375 0.28
2797 158.082015991211 5685.69775390625 0.29
2798 245.160354614258 20578.3828125 1.06
2799 269.657653808594 5373.13623046875 0.28
2800
2801 RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:1 1401 RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:1
2802 MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526 1402 MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526
2803 AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412 1403 AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412
2804 XCMS groupid (grpid): 238 1404 XCMS groupid (grpid): 238
2805 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1405 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
2806 PK$NUM_PEAK: 39 1406 PK$NUM_PEAK: 39
2807 PK$PEAK: m/z int. rel.int. 1407 PK$PEAK: m/z int. rel.int.
2808 100.075866699219 14307.3046875 1.48 1408 100.075866699219 14307.3046875 1.48
2809 101.071304321289 77612.53125 8.03 1409 101.071304321289 77612.53125 8.03
2810 101.107765197754 13628.1044921875 1.41 1410 101.107765197754 13628.1044921875 1.41
2843 229.153762817383 7065.13134765625 0.73 1443 229.153762817383 7065.13134765625 0.73
2844 246.055068969727 24465.38671875 2.53 1444 246.055068969727 24465.38671875 2.53
2845 246.142868041992 33020.84375 3.42 1445 246.142868041992 33020.84375 3.42
2846 246.180923461914 44765.84375 4.63 1446 246.180923461914 44765.84375 4.63
2847 1447
2848 RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:1
2849 MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526
2850 AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412
2851 XCMS groupid (grpid): 238
2852 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
2853 PK$NUM_PEAK: 39
2854 PK$PEAK: m/z int. rel.int.
2855 100.075866699219 14307.3046875 1.48
2856 101.071304321289 77612.53125 8.03
2857 101.107765197754 13628.1044921875 1.41
2858 102.055305480957 13994.3603515625 1.45
2859 111.054954528809 3121.79370117188 0.32
2860 112.087295532227 36104.33984375 3.74
2861 116.070602416992 5924.2724609375 0.61
2862 117.102523803711 32440.0546875 3.36
2863 118.086433410645 58407.17578125 6.04
2864 129.102493286133 109578.2734375 11.34
2865 129.113220214844 14699.2412109375 1.52
2866 130.049942016602 930876.8125 96.3
2867 130.086334228516 158307.53125 16.38
2868 137.720031738281 2940.19921875 0.3
2869 138.091659545898 2857.93823242188 0.3
2870 138.102661132812 12444.765625 1.29
2871 147.076354980469 966629.375 100
2872 147.112716674805 187215.6875 19.37
2873 158.09211730957 3689.1044921875 0.38
2874 162.474563598633 2948.10424804688 0.3
2875 171.075454711914 5850.251953125 0.61
2876 172.887664794922 3349.94604492188 0.35
2877 173.957077026367 3202.59350585938 0.33
2878 175.118850708008 4633.72509765625 0.48
2879 175.700073242188 2696.47802734375 0.28
2880 182.128219604492 12645.0830078125 1.31
2881 183.112380981445 35901.765625 3.71
2882 184.344192504883 2776.12524414062 0.29
2883 194.080612182617 4284.95703125 0.44
2884 196.987716674805 2927.38989257812 0.3
2885 200.047790527344 22924.576171875 2.37
2886 211.107360839844 5091.181640625 0.53
2887 228.134506225586 30204.845703125 3.12
2888 228.170013427734 5492.08544921875 0.57
2889 229.117797851562 21251.548828125 2.2
2890 229.153762817383 7065.13134765625 0.73
2891 246.055068969727 24465.38671875 2.53
2892 246.142868041992 33020.84375 3.42
2893 246.180923461914 44765.84375 4.63
2894
2895 RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:2 1448 RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:2
2896 MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526 1449 MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526
2897 AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412 1450 AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412
2898 XCMS groupid (grpid): 238 1451 XCMS groupid (grpid): 238
2899 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1452 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
2900 PK$NUM_PEAK: 40 1453 PK$NUM_PEAK: 40
2901 PK$PEAK: m/z int. rel.int. 1454 PK$PEAK: m/z int. rel.int.
2902 100.076126098633 13507.232421875 1.34 1455 100.076126098633 13507.232421875 1.34
2903 101.071449279785 79448.5546875 7.91 1456 101.071449279785 79448.5546875 7.91
2904 101.10791015625 12414.9365234375 1.24 1457 101.10791015625 12414.9365234375 1.24
2938 246.14274597168 40747.77734375 4.05 1491 246.14274597168 40747.77734375 4.05
2939 246.180313110352 44600.65625 4.44 1492 246.180313110352 44600.65625 4.44
2940 246.202621459961 5074.580078125 0.5 1493 246.202621459961 5074.580078125 0.5
2941 262.875 3137.12841796875 0.31 1494 262.875 3137.12841796875 0.31
2942 1495
2943 RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:2
2944 MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526
2945 AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412
2946 XCMS groupid (grpid): 238
2947 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
2948 PK$NUM_PEAK: 40
2949 PK$PEAK: m/z int. rel.int.
2950 100.076126098633 13507.232421875 1.34
2951 101.071449279785 79448.5546875 7.91
2952 101.10791015625 12414.9365234375 1.24
2953 102.055488586426 7000.93603515625 0.7
2954 105.111312866211 3550.4013671875 0.35
2955 111.055686950684 4715.681640625 0.47
2956 112.087326049805 31429.337890625 3.13
2957 116.071029663086 5825.57421875 0.58
2958 117.074378967285 4742.4384765625 0.47
2959 117.10237121582 36997.4921875 3.68
2960 118.086387634277 61979.0078125 6.17
2961 127.533218383789 3126.70092773438 0.31
2962 129.102493286133 119557.765625 11.9
2963 129.113388061523 17992.248046875 1.79
2964 130.049987792969 894460.25 89
2965 130.086349487305 163269.09375 16.25
2966 130.096298217773 5541.70068359375 0.55
2967 138.091659545898 4977.36181640625 0.5
2968 138.102569580078 10837.1796875 1.08
2969 144.558670043945 3019.34936523438 0.3
2970 147.076416015625 1005005 100
2971 147.112762451172 190010.625 18.91
2972 156.300552368164 3563.12890625 0.35
2973 158.09245300293 3216.63720703125 0.32
2974 171.076248168945 3413.69702148438 0.34
2975 177.550689697266 3003.36254882812 0.3
2976 183.11262512207 28672.052734375 2.85
2977 190.794464111328 3111.716796875 0.31
2978 194.081283569336 3054.80810546875 0.3
2979 200.048919677734 17289.095703125 1.72
2980 211.143585205078 4624.5439453125 0.46
2981 214.018432617188 2903.59130859375 0.29
2982 228.133575439453 33692.7421875 3.35
2983 229.118698120117 35895.65234375 3.57
2984 229.154357910156 6166.2578125 0.61
2985 246.05500793457 10908.7216796875 1.09
2986 246.14274597168 40747.77734375 4.05
2987 246.180313110352 44600.65625 4.44
2988 246.202621459961 5074.580078125 0.5
2989 262.875 3137.12841796875 0.31
2990
2991 RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:1 1496 RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:1
2992 MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772 1497 MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772
2993 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 1498 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
2994 XCMS groupid (grpid): 241 1499 XCMS groupid (grpid): 241
2995 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1500 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
2996 PK$NUM_PEAK: 4 1501 PK$NUM_PEAK: 4
2997 PK$PEAK: m/z int. rel.int. 1502 PK$PEAK: m/z int. rel.int.
2998 138.091659545898 13378.8500976562 21.8 1503 138.091659545898 13378.8500976562 21.8
2999 183.112693786621 61367.470703125 100 1504 183.112693786621 61367.470703125 100
3000 229.118995666504 14858.046875 24.21 1505 229.118995666504 14858.046875 24.21
3001 247.129051208496 17786.4794921875 28.98 1506 247.129051208496 17786.4794921875 28.98
3002 1507
3003 RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:1
3004 MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772
3005 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
3006 XCMS groupid (grpid): 241
3007 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
3008 PK$NUM_PEAK: 4
3009 PK$PEAK: m/z int. rel.int.
3010 138.091659545898 13378.8500976562 21.8
3011 183.112693786621 61367.470703125 100
3012 229.118995666504 14858.046875 24.21
3013 247.129051208496 17786.4794921875 28.98
3014
3015 RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:2 1508 RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:2
3016 MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772 1509 MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772
3017 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 1510 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
3018 XCMS groupid (grpid): 241 1511 XCMS groupid (grpid): 241
3019 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1512 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
3020 PK$NUM_PEAK: 4 1513 PK$NUM_PEAK: 4
3021 PK$PEAK: m/z int. rel.int. 1514 PK$PEAK: m/z int. rel.int.
3022 155.117858886719 15192.2561035156 20.49 1515 155.117858886719 15192.2561035156 20.49
3023 183.112770080566 74141.34765625 100 1516 183.112770080566 74141.34765625 100
3024 229.11840057373 15723.8720703125 21.21 1517 229.11840057373 15723.8720703125 21.21
3025 247.128791809082 21589.623046875 29.12 1518 247.128791809082 21589.623046875 29.12
3026 1519
3027 RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:2
3028 MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772
3029 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
3030 XCMS groupid (grpid): 241
3031 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
3032 PK$NUM_PEAK: 4
3033 PK$PEAK: m/z int. rel.int.
3034 155.117858886719 15192.2561035156 20.49
3035 183.112770080566 74141.34765625 100
3036 229.11840057373 15723.8720703125 21.21
3037 247.128791809082 21589.623046875 29.12
3038
3039 RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:1 1520 RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:1
3040 MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248 1521 MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248
3041 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 1522 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
3042 XCMS groupid (grpid): 246 1523 XCMS groupid (grpid): 246
3043 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1524 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
3044 PK$NUM_PEAK: 27 1525 PK$NUM_PEAK: 27
3045 PK$PEAK: m/z int. rel.int. 1526 PK$PEAK: m/z int. rel.int.
3046 100.417434692383 3012.53979492188 0.25 1527 100.417434692383 3012.53979492188 0.25
3047 110.071434020996 52747.71484375 4.38 1528 110.071434020996 52747.71484375 4.38
3048 112.03719329834 1204596.875 100 1529 112.03719329834 1204596.875 100
3069 203.09098815918 35861.9765625 2.98 1550 203.09098815918 35861.9765625 2.98
3070 232.06901550293 202170.046875 16.78 1551 232.06901550293 202170.046875 16.78
3071 249.095581054688 864044.125 71.73 1552 249.095581054688 864044.125 71.73
3072 256.981597900391 3960.87768554688 0.33 1553 256.981597900391 3960.87768554688 0.33
3073 1554
3074 RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:1
3075 MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248
3076 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
3077 XCMS groupid (grpid): 246
3078 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
3079 PK$NUM_PEAK: 27
3080 PK$PEAK: m/z int. rel.int.
3081 100.417434692383 3012.53979492188 0.25
3082 110.071434020996 52747.71484375 4.38
3083 112.03719329834 1204596.875 100
3084 112.310897827148 3575.49780273438 0.3
3085 120.003074645996 4209.83837890625 0.35
3086 120.065299987793 4691.2216796875 0.39
3087 125.015129089355 3768.94604492188 0.31
3088 130.047882080078 4939.74560546875 0.41
3089 132.053253173828 159884.984375 13.27
3090 133.03694152832 28776.453125 2.39
3091 147.712509155273 3520.52807617188 0.29
3092 153.063125610352 8966.9013671875 0.74
3093 155.546905517578 4072.21923828125 0.34
3094 157.506332397461 3476.060546875 0.29
3095 160.048065185547 216563.09375 17.98
3096 173.02961730957 17807.7265625 1.48
3097 178.05859375 386586.875 32.09
3098 187.09553527832 13148.18359375 1.09
3099 191.040130615234 161698.859375 13.42
3100 191.058059692383 6976.28173828125 0.58
3101 191.076446533203 57719.375 4.79
3102 193.122222900391 8479.275390625 0.7
3103 201.073806762695 8188.94873046875 0.68
3104 203.09098815918 35861.9765625 2.98
3105 232.06901550293 202170.046875 16.78
3106 249.095581054688 864044.125 71.73
3107 256.981597900391 3960.87768554688 0.33
3108
3109 RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:2 1555 RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:2
3110 MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248 1556 MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248
3111 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 1557 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
3112 XCMS groupid (grpid): 246 1558 XCMS groupid (grpid): 246
3113 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1559 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
3114 PK$NUM_PEAK: 24 1560 PK$NUM_PEAK: 24
3115 PK$PEAK: m/z int. rel.int. 1561 PK$PEAK: m/z int. rel.int.
3116 102.05534362793 5758.3828125 0.61 1562 102.05534362793 5758.3828125 0.61
3117 110.071769714355 39500.23828125 4.2 1563 110.071769714355 39500.23828125 4.2
3118 112.037246704102 940339.1875 100 1564 112.037246704102 940339.1875 100
3136 201.074554443359 5955.5576171875 0.63 1582 201.074554443359 5955.5576171875 0.63
3137 203.089859008789 23535.162109375 2.5 1583 203.089859008789 23535.162109375 2.5
3138 232.069076538086 151738.125 16.14 1584 232.069076538086 151738.125 16.14
3139 249.095672607422 689680.875 73.34 1585 249.095672607422 689680.875 73.34
3140 1586
3141 RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:2
3142 MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248
3143 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
3144 XCMS groupid (grpid): 246
3145 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
3146 PK$NUM_PEAK: 24
3147 PK$PEAK: m/z int. rel.int.
3148 102.05534362793 5758.3828125 0.61
3149 110.071769714355 39500.23828125 4.2
3150 112.037246704102 940339.1875 100
3151 120.003524780273 6103.93701171875 0.65
3152 120.065902709961 10654.81640625 1.13
3153 130.049179077148 4996.4912109375 0.53
3154 132.053283691406 119280.65625 12.68
3155 133.037567138672 29320.185546875 3.12
3156 134.018768310547 11701.443359375 1.24
3157 153.063461303711 15509.638671875 1.65
3158 160.048049926758 171535.25 18.24
3159 173.029846191406 18237.09375 1.94
3160 177.075286865234 3303.73095703125 0.35
3161 178.058670043945 303257.25 32.25
3162 180.905288696289 3644.25463867188 0.39
3163 187.095825195312 6590.21435546875 0.7
3164 191.040252685547 270489.15625 28.77
3165 191.07649230957 83460.109375 8.88
3166 193.122436523438 4344.080078125 0.46
3167 196.547912597656 3137.29174804688 0.33
3168 201.074554443359 5955.5576171875 0.63
3169 203.089859008789 23535.162109375 2.5
3170 232.069076538086 151738.125 16.14
3171 249.095672607422 689680.875 73.34
3172
3173 RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:1 1587 RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:1
3174 MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701 1588 MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701
3175 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 1589 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
3176 XCMS groupid (grpid): 254 1590 XCMS groupid (grpid): 254
3177 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1591 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
3178 PK$NUM_PEAK: 10 1592 PK$NUM_PEAK: 10
3179 PK$PEAK: m/z int. rel.int. 1593 PK$PEAK: m/z int. rel.int.
3180 107.091743469238 2954.37670898438 3.89 1594 107.091743469238 2954.37670898438 3.89
3181 110.071716308594 33523.06640625 44.11 1595 110.071716308594 33523.06640625 44.11
3182 120.081520080566 3132.15551757812 4.12 1596 120.081520080566 3132.15551757812 4.12
3186 156.076873779297 3850.58935546875 5.07 1600 156.076873779297 3850.58935546875 5.07
3187 200.121810913086 2855.59790039062 3.76 1601 200.121810913086 2855.59790039062 3.76
3188 235.118896484375 4956.2041015625 6.52 1602 235.118896484375 4956.2041015625 6.52
3189 253.152420043945 75993.6953125 100 1603 253.152420043945 75993.6953125 100
3190 1604
3191 RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:1
3192 MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701
3193 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
3194 XCMS groupid (grpid): 254
3195 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
3196 PK$NUM_PEAK: 10
3197 PK$PEAK: m/z int. rel.int.
3198 107.091743469238 2954.37670898438 3.89
3199 110.071716308594 33523.06640625 44.11
3200 120.081520080566 3132.15551757812 4.12
3201 140.067886352539 33707.0078125 44.36
3202 141.054458618164 2880.50244140625 3.79
3203 154.083801269531 21151.53515625 27.83
3204 156.076873779297 3850.58935546875 5.07
3205 200.121810913086 2855.59790039062 3.76
3206 235.118896484375 4956.2041015625 6.52
3207 253.152420043945 75993.6953125 100
3208
3209 RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:2 1605 RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:2
3210 MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701 1606 MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701
3211 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 1607 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
3212 XCMS groupid (grpid): 254 1608 XCMS groupid (grpid): 254
3213 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1609 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
3214 PK$NUM_PEAK: 13 1610 PK$NUM_PEAK: 13
3215 PK$PEAK: m/z int. rel.int. 1611 PK$PEAK: m/z int. rel.int.
3216 107.339874267578 2320.88403320312 2.8 1612 107.339874267578 2320.88403320312 2.8
3217 110.071655273438 38185.00390625 46.14 1613 110.071655273438 38185.00390625 46.14
3218 115.528038024902 2485.31811523438 3 1614 115.528038024902 2485.31811523438 3
3225 193.291427612305 2772.30908203125 3.35 1621 193.291427612305 2772.30908203125 3.35
3226 212.793746948242 3007.59448242188 3.63 1622 212.793746948242 3007.59448242188 3.63
3227 235.118835449219 4806.6279296875 5.81 1623 235.118835449219 4806.6279296875 5.81
3228 253.152038574219 82753.3125 100 1624 253.152038574219 82753.3125 100
3229 1625
3230 RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:2
3231 MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701
3232 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
3233 XCMS groupid (grpid): 254
3234 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
3235 PK$NUM_PEAK: 13
3236 PK$PEAK: m/z int. rel.int.
3237 107.339874267578 2320.88403320312 2.8
3238 110.071655273438 38185.00390625 46.14
3239 115.528038024902 2485.31811523438 3
3240 124.155448913574 2436.33129882812 2.94
3241 140.068161010742 36911.69921875 44.6
3242 153.270446777344 2888.85546875 3.49
3243 154.083755493164 21753.724609375 26.29
3244 157.152938842773 2905.64404296875 3.51
3245 169.125030517578 2750.21606445312 3.32
3246 193.291427612305 2772.30908203125 3.35
3247 212.793746948242 3007.59448242188 3.63
3248 235.118835449219 4806.6279296875 5.81
3249 253.152038574219 82753.3125 100
3250
3251 RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:1 1626 RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:1
3252 MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855 1627 MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855
3253 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 1628 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
3254 XCMS groupid (grpid): 268 1629 XCMS groupid (grpid): 268
3255 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1630 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
3256 PK$NUM_PEAK: 21 1631 PK$NUM_PEAK: 21
3257 PK$PEAK: m/z int. rel.int. 1632 PK$PEAK: m/z int. rel.int.
3258 101.07137298584 159622.4765625 36.51 1633 101.07137298584 159622.4765625 36.51
3259 101.107887268066 10705.1762695312 2.45 1634 101.107887268066 10705.1762695312 2.45
3260 102.055473327637 29658.279296875 6.78 1635 102.055473327637 29658.279296875 6.78
3275 242.149703979492 437216.94140625 100 1650 242.149703979492 437216.94140625 100
3276 243.133697509766 61300.603515625 14.02 1651 243.133697509766 61300.603515625 14.02
3277 260.160217285156 128216.2578125 29.33 1652 260.160217285156 128216.2578125 29.33
3278 260.196762084961 14821.4155273438 3.39 1653 260.196762084961 14821.4155273438 3.39
3279 1654
3280 RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:1
3281 MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855
3282 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
3283 XCMS groupid (grpid): 268
3284 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
3285 PK$NUM_PEAK: 21
3286 PK$PEAK: m/z int. rel.int.
3287 101.07137298584 159622.4765625 36.51
3288 101.107887268066 10705.1762695312 2.45
3289 102.055473327637 29658.279296875 6.78
3290 129.065994262695 75669.8544921875 17.31
3291 129.102317810059 46640.791015625 10.67
3292 130.049942016602 202347.990234375 46.28
3293 130.086471557617 29637.9765625 6.78
3294 131.118072509766 74113.953125 16.95
3295 132.101943969727 211108.490234375 48.28
3296 143.117904663086 89486.7578125 20.47
3297 147.07633972168 226557.228515625 51.82
3298 147.112670898438 37100.044921875 8.49
3299 157.133430480957 55184.203125 12.62
3300 185.128707885742 17955.962890625 4.11
3301 196.144348144531 224106.953125 51.26
3302 197.128387451172 91723.1875 20.98
3303 225.123069763184 17221.3359375 3.94
3304 242.149703979492 437216.94140625 100
3305 243.133697509766 61300.603515625 14.02
3306 260.160217285156 128216.2578125 29.33
3307 260.196762084961 14821.4155273438 3.39
3308
3309 RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:2 1655 RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:2
3310 MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855 1656 MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855
3311 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 1657 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
3312 XCMS groupid (grpid): 268 1658 XCMS groupid (grpid): 268
3313 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1659 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
3314 PK$NUM_PEAK: 19 1660 PK$NUM_PEAK: 19
3315 PK$PEAK: m/z int. rel.int. 1661 PK$PEAK: m/z int. rel.int.
3316 101.071388244629 70008.265625 9.52 1662 101.071388244629 70008.265625 9.52
3317 101.107944488525 11458.4409179688 1.56 1663 101.107944488525 11458.4409179688 1.56
3318 102.05549621582 22510.1015625 3.06 1664 102.05549621582 22510.1015625 3.06
3331 197.128410339355 65488.1416015625 8.9 1677 197.128410339355 65488.1416015625 8.9
3332 243.133796691895 57645.177734375 7.84 1678 243.133796691895 57645.177734375 7.84
3333 260.160171508789 46796.5615234375 6.36 1679 260.160171508789 46796.5615234375 6.36
3334 260.196014404297 27617.501953125 3.76 1680 260.196014404297 27617.501953125 3.76
3335 1681
3336 RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:2
3337 MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855
3338 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
3339 XCMS groupid (grpid): 268
3340 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
3341 PK$NUM_PEAK: 19
3342 PK$PEAK: m/z int. rel.int.
3343 101.071388244629 70008.265625 9.52
3344 101.107944488525 11458.4409179688 1.56
3345 102.05549621582 22510.1015625 3.06
3346 129.102348327637 47012.296875 6.39
3347 130.049980163574 673987.203125 91.64
3348 130.086318969727 44739.2958984375 6.08
3349 131.118072509766 51316.1083984375 6.98
3350 132.102005004883 53785.2109375 7.31
3351 143.117904663086 106854.31640625 14.53
3352 147.076400756836 735483.28125 100
3353 147.112670898438 53170.6953125 7.23
3354 157.133514404297 60700.27734375 8.25
3355 171.076461791992 5268.70166015625 0.72
3356 171.112846374512 20033.158203125 2.72
3357 185.128845214844 21512.177734375 2.92
3358 197.128410339355 65488.1416015625 8.9
3359 243.133796691895 57645.177734375 7.84
3360 260.160171508789 46796.5615234375 6.36
3361 260.196014404297 27617.501953125 3.76
3362
3363 RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:1 1682 RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:1
3364 MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713 1683 MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713
3365 AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424 1684 AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424
3366 XCMS groupid (grpid): 278 1685 XCMS groupid (grpid): 278
3367 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1686 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
3368 PK$NUM_PEAK: 14 1687 PK$NUM_PEAK: 14
3369 PK$PEAK: m/z int. rel.int. 1688 PK$PEAK: m/z int. rel.int.
3370 104.229377746582 2670.97973632812 20.32 1689 104.229377746582 2670.97973632812 20.32
3371 125.071014404297 2436.50610351562 18.53 1690 125.071014404297 2436.50610351562 18.53
3372 126.956985473633 2508.49682617188 19.08 1691 126.956985473633 2508.49682617188 19.08
3380 162.076217651367 4974.1162109375 37.84 1699 162.076217651367 4974.1162109375 37.84
3381 181.096832275391 4266.16552734375 32.45 1700 181.096832275391 4266.16552734375 32.45
3382 199.108200073242 13146.6943359375 100 1701 199.108200073242 13146.6943359375 100
3383 215.066757202148 2878.05126953125 21.89 1702 215.066757202148 2878.05126953125 21.89
3384 1703
3385 RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:1
3386 MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713
3387 AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424
3388 XCMS groupid (grpid): 278
3389 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
3390 PK$NUM_PEAK: 14
3391 PK$PEAK: m/z int. rel.int.
3392 104.229377746582 2670.97973632812 20.32
3393 125.071014404297 2436.50610351562 18.53
3394 126.956985473633 2508.49682617188 19.08
3395 132.101974487305 4779.98095703125 36.36
3396 142.271881103516 2367.89501953125 18.01
3397 143.180847167969 2537.232421875 19.3
3398 143.889801025391 2502.43676757812 19.03
3399 144.065383911133 4720.419921875 35.91
3400 147.819519042969 3093.35034179688 23.53
3401 157.270568847656 2616.5419921875 19.9
3402 162.076217651367 4974.1162109375 37.84
3403 181.096832275391 4266.16552734375 32.45
3404 199.108200073242 13146.6943359375 100
3405 215.066757202148 2878.05126953125 21.89
3406
3407 RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:2 1704 RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:2
3408 MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713 1705 MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713
3409 AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424 1706 AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424
3410 XCMS groupid (grpid): 278 1707 XCMS groupid (grpid): 278
3411 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1708 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
3412 PK$NUM_PEAK: 12 1709 PK$NUM_PEAK: 12
3413 PK$PEAK: m/z int. rel.int. 1710 PK$PEAK: m/z int. rel.int.
3414 102.054862976074 2515.89672851562 15.73 1711 102.054862976074 2515.89672851562 15.73
3415 107.425888061523 3018.11962890625 18.88 1712 107.425888061523 3018.11962890625 18.88
3416 115.45637512207 3103.68212890625 19.41 1713 115.45637512207 3103.68212890625 19.41
3422 171.07600402832 5756.02001953125 36 1719 171.07600402832 5756.02001953125 36
3423 181.097198486328 4367.5654296875 27.31 1720 181.097198486328 4367.5654296875 27.31
3424 199.107574462891 15989.814453125 100 1721 199.107574462891 15989.814453125 100
3425 263.089477539062 2743.9130859375 17.16 1722 263.089477539062 2743.9130859375 17.16
3426 1723
3427 RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:2
3428 MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713
3429 AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424
3430 XCMS groupid (grpid): 278
3431 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
3432 PK$NUM_PEAK: 12
3433 PK$PEAK: m/z int. rel.int.
3434 102.054862976074 2515.89672851562 15.73
3435 107.425888061523 3018.11962890625 18.88
3436 115.45637512207 3103.68212890625 19.41
3437 125.070823669434 12441.646484375 77.81
3438 132.102188110352 11508.607421875 71.97
3439 144.065383911133 3684.8544921875 23.05
3440 153.460296630859 2812.95043945312 17.59
3441 162.076293945312 5988.267578125 37.45
3442 171.07600402832 5756.02001953125 36
3443 181.097198486328 4367.5654296875 27.31
3444 199.107574462891 15989.814453125 100
3445 263.089477539062 2743.9130859375 17.16
3446
3447 RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:1 1724 RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:1
3448 MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613 1725 MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613
3449 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 1726 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
3450 XCMS groupid (grpid): 282 1727 XCMS groupid (grpid): 282
3451 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1728 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
3452 PK$NUM_PEAK: 23 1729 PK$NUM_PEAK: 23
3453 PK$PEAK: m/z int. rel.int. 1730 PK$PEAK: m/z int. rel.int.
3454 100.917625427246 6046.6025390625 8.42 1731 100.917625427246 6046.6025390625 8.42
3455 114.893188476562 23901.982421875 33.29 1732 114.893188476562 23901.982421875 33.29
3456 120.00350189209 50695.48046875 70.6 1733 120.00350189209 50695.48046875 70.6
3473 207.051803588867 15503.8115234375 21.59 1750 207.051803588867 15503.8115234375 21.59
3474 218.967727661133 12146.615234375 16.92 1751 218.967727661133 12146.615234375 16.92
3475 221.051132202148 15837.3603515625 22.05 1752 221.051132202148 15837.3603515625 22.05
3476 265.072113037109 5118.56787109375 7.13 1753 265.072113037109 5118.56787109375 7.13
3477 1754
3478 RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:1
3479 MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613
3480 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
3481 XCMS groupid (grpid): 282
3482 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
3483 PK$NUM_PEAK: 23
3484 PK$PEAK: m/z int. rel.int.
3485 100.917625427246 6046.6025390625 8.42
3486 114.893188476562 23901.982421875 33.29
3487 120.00350189209 50695.48046875 70.6
3488 120.011451721191 4107.23486328125 5.72
3489 120.842704772949 2651.08349609375 3.69
3490 128.031997680664 10692.1181640625 14.89
3491 132.053787231445 2915.28295898438 4.06
3492 132.306900024414 2790.7412109375 3.89
3493 150.013809204102 3940.181640625 5.49
3494 159.014419555664 13139.130859375 18.3
3495 164.029174804688 12922.8828125 18
3496 168.126541137695 2528.20141601562 3.52
3497 177.024536132812 51960.16796875 72.36
3498 178.974594116211 3382.53393554688 4.71
3499 191.040161132812 40791.80078125 56.81
3500 191.076614379883 12475.3291015625 17.37
3501 203.040481567383 12859.3427734375 17.91
3502 207.014724731445 71808.90625 100
3503 207.033813476562 5442.322265625 7.58
3504 207.051803588867 15503.8115234375 21.59
3505 218.967727661133 12146.615234375 16.92
3506 221.051132202148 15837.3603515625 22.05
3507 265.072113037109 5118.56787109375 7.13
3508
3509 RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:2 1755 RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:2
3510 MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613 1756 MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613
3511 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 1757 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
3512 XCMS groupid (grpid): 282 1758 XCMS groupid (grpid): 282
3513 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1759 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
3514 PK$NUM_PEAK: 20 1760 PK$NUM_PEAK: 20
3515 PK$PEAK: m/z int. rel.int. 1761 PK$PEAK: m/z int. rel.int.
3516 100.917533874512 5757.15771484375 7.77 1762 100.917533874512 5757.15771484375 7.77
3517 114.893119812012 28334.666015625 38.23 1763 114.893119812012 28334.666015625 38.23
3518 116.069046020508 2184.07983398438 2.95 1764 116.069046020508 2184.07983398438 2.95
3532 207.051879882812 13559.623046875 18.3 1778 207.051879882812 13559.623046875 18.3
3533 218.968139648438 6251.12109375 8.43 1779 218.968139648438 6251.12109375 8.43
3534 221.050872802734 15376.314453125 20.75 1780 221.050872802734 15376.314453125 20.75
3535 265.073425292969 5123.87353515625 6.91 1781 265.073425292969 5123.87353515625 6.91
3536 1782
3537 RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:2
3538 MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613
3539 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
3540 XCMS groupid (grpid): 282
3541 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
3542 PK$NUM_PEAK: 20
3543 PK$PEAK: m/z int. rel.int.
3544 100.917533874512 5757.15771484375 7.77
3545 114.893119812012 28334.666015625 38.23
3546 116.069046020508 2184.07983398438 2.95
3547 120.003402709961 52203.078125 70.44
3548 128.031951904297 2988.5576171875 4.03
3549 143.819931030273 2752.82299804688 3.71
3550 159.01416015625 9665.548828125 13.04
3551 164.029495239258 17030.798828125 22.98
3552 177.024795532227 50298.484375 67.87
3553 178.974868774414 5489.63671875 7.41
3554 191.040267944336 45181.4609375 60.96
3555 191.076950073242 13012.71484375 17.56
3556 203.040756225586 11923.9248046875 16.09
3557 205.05598449707 3205.2880859375 4.32
3558 207.014450073242 74113.671875 100
3559 207.034149169922 6027.6435546875 8.13
3560 207.051879882812 13559.623046875 18.3
3561 218.968139648438 6251.12109375 8.43
3562 221.050872802734 15376.314453125 20.75
3563 265.073425292969 5123.87353515625 6.91
3564
3565 RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:1 1783 RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:1
3566 MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593 1784 MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593
3567 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 1785 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
3568 XCMS groupid (grpid): 298 1786 XCMS groupid (grpid): 298
3569 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1787 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
3570 PK$NUM_PEAK: 16 1788 PK$NUM_PEAK: 16
3571 PK$PEAK: m/z int. rel.int. 1789 PK$PEAK: m/z int. rel.int.
3572 104.992698669434 3048620 100 1790 104.992698669434 3048620 100
3573 112.89591217041 40926.08984375 1.34 1791 112.89591217041 40926.08984375 1.34
3574 123.003486633301 4431.7578125 0.15 1792 123.003486633301 4431.7578125 0.15
3584 192.990859985352 3744.81689453125 0.12 1802 192.990859985352 3744.81689453125 0.12
3585 204.922805786133 30499.603515625 1 1803 204.922805786133 30499.603515625 1
3586 269.039306640625 5043.013671875 0.17 1804 269.039306640625 5043.013671875 0.17
3587 269.111785888672 15881.720703125 0.52 1805 269.111785888672 15881.720703125 0.52
3588 1806
3589 RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:1
3590 MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593
3591 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
3592 XCMS groupid (grpid): 298
3593 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
3594 PK$NUM_PEAK: 16
3595 PK$PEAK: m/z int. rel.int.
3596 104.992698669434 3048620 100
3597 112.89591217041 40926.08984375 1.34
3598 123.003486633301 4431.7578125 0.15
3599 130.049285888672 3339.44555664062 0.11
3600 135.772277832031 3055.81420898438 0.1
3601 146.018997192383 27313.734375 0.9
3602 170.042434692383 11567.099609375 0.38
3603 176.162475585938 3204.0498046875 0.11
3604 176.406677246094 3311.90942382812 0.11
3605 176.992874145508 4265.4697265625 0.14
3606 186.912292480469 32750.466796875 1.07
3607 186.995330810547 97608.78125 3.2
3608 192.990859985352 3744.81689453125 0.12
3609 204.922805786133 30499.603515625 1
3610 269.039306640625 5043.013671875 0.17
3611 269.111785888672 15881.720703125 0.52
3612
3613 RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:2 1807 RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:2
3614 MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593 1808 MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593
3615 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 1809 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
3616 XCMS groupid (grpid): 298 1810 XCMS groupid (grpid): 298
3617 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1811 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
3618 PK$NUM_PEAK: 19 1812 PK$NUM_PEAK: 19
3619 PK$PEAK: m/z int. rel.int. 1813 PK$PEAK: m/z int. rel.int.
3620 104.992706298828 1722148.25 100 1814 104.992706298828 1722148.25 100
3621 112.896064758301 66524.015625 3.86 1815 112.896064758301 66524.015625 3.86
3622 113.738670349121 3244.43115234375 0.19 1816 113.738670349121 3244.43115234375 0.19
3635 269.085510253906 8565.349609375 0.5 1829 269.085510253906 8565.349609375 0.5
3636 269.111450195312 15712.990234375 0.91 1830 269.111450195312 15712.990234375 0.91
3637 273.454193115234 2715.39135742188 0.16 1831 273.454193115234 2715.39135742188 0.16
3638 276.519256591797 3091.81103515625 0.18 1832 276.519256591797 3091.81103515625 0.18
3639 1833
3640 RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:2
3641 MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593
3642 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
3643 XCMS groupid (grpid): 298
3644 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
3645 PK$NUM_PEAK: 19
3646 PK$PEAK: m/z int. rel.int.
3647 104.992706298828 1722148.25 100
3648 112.896064758301 66524.015625 3.86
3649 113.738670349121 3244.43115234375 0.19
3650 115.773323059082 2838.77758789062 0.16
3651 123.003311157227 3811.267578125 0.22
3652 146.019180297852 14343.2041015625 0.83
3653 148.2451171875 3183.01879882812 0.18
3654 154.949859619141 3207.18774414062 0.19
3655 170.042373657227 14541.6875 0.84
3656 176.992538452148 6518.30615234375 0.38
3657 186.91178894043 35832.26953125 2.08
3658 186.995223999023 44461.41796875 2.58
3659 192.99055480957 13631.8642578125 0.79
3660 204.922607421875 16718.0625 0.97
3661 252.058502197266 5009.93701171875 0.29
3662 269.085510253906 8565.349609375 0.5
3663 269.111450195312 15712.990234375 0.91
3664 273.454193115234 2715.39135742188 0.16
3665 276.519256591797 3091.81103515625 0.18
3666
3667 RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:1 1834 RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:1
3668 MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479 1835 MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479
3669 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914 1836 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
3670 XCMS groupid (grpid): 303 1837 XCMS groupid (grpid): 303
3671 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1838 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
3672 PK$NUM_PEAK: 44 1839 PK$NUM_PEAK: 44
3673 PK$PEAK: m/z int. rel.int. 1840 PK$PEAK: m/z int. rel.int.
3674 100.076187133789 11787.0771484375 1.58 1841 100.076187133789 11787.0771484375 1.58
3675 110.071624755859 6275.3115234375 0.84 1842 110.071624755859 6275.3115234375 0.84
3676 112.087253570557 252621.90625 33.96 1843 112.087253570557 252621.90625 33.96
3714 238.11897277832 25840.982421875 3.47 1881 238.11897277832 25840.982421875 3.47
3715 254.161102294922 77688.982421875 10.44 1882 254.161102294922 77688.982421875 10.44
3716 255.14493560791 202720.796875 27.25 1883 255.14493560791 202720.796875 27.25
3717 272.171401977539 743813.09375 100 1884 272.171401977539 743813.09375 100
3718 1885
3719 RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:1
3720 MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479
3721 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
3722 XCMS groupid (grpid): 303
3723 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
3724 PK$NUM_PEAK: 44
3725 PK$PEAK: m/z int. rel.int.
3726 100.076187133789 11787.0771484375 1.58
3727 110.071624755859 6275.3115234375 0.84
3728 112.087253570557 252621.90625 33.96
3729 113.071655273438 4598.30322265625 0.62
3730 114.05598449707 3411.90991210938 0.46
3731 114.103385925293 3633.01293945312 0.49
3732 115.086818695068 27057.41015625 3.64
3733 116.070896148682 405705.796875 54.54
3734 125.071640014648 3976.06372070312 0.53
3735 127.050193786621 6445.1923828125 0.87
3736 128.070823669434 6600.75708007812 0.89
3737 130.097663879395 17304.2758789062 2.33
3738 138.055297851562 6954.76220703125 0.94
3739 140.081802368164 42599.962890625 5.73
3740 141.258346557617 3243.73388671875 0.44
3741 144.065307617188 4190.72900390625 0.56
3742 151.12313079834 14858.5131835938 2
3743 154.034561157227 3980.0673828125 0.54
3744 157.108322143555 91920.54296875 12.36
3745 158.092430114746 96465.91796875 12.97
3746 167.118408203125 5790.71630859375 0.78
3747 168.990570068359 5556.48046875 0.75
3748 172.952041625977 5756.025390625 0.77
3749 172.985656738281 6526.55126953125 0.88
3750 173.092254638672 4668.1748046875 0.63
3751 175.118911743164 419561.875 56.41
3752 181.98592376709 16487.8764648438 2.22
3753 192.11311340332 15918.8686523438 2.14
3754 194.129119873047 16881.3732910156 2.27
3755 195.113021850586 88153.34765625 11.85
3756 196.081298828125 3017.048828125 0.41
3757 196.096382141113 34165.685546875 4.59
3758 199.995834350586 3417.10375976562 0.46
3759 209.139068603516 5848.64697265625 0.79
3760 212.139427185059 3825.76684570312 0.51
3761 213.123260498047 236411.0078125 31.78
3762 213.143768310547 5725.1005859375 0.77
3763 226.11799621582 8838.80078125 1.19
3764 237.134162902832 4934.0205078125 0.66
3765 238.117752075195 52792.4453125 7.1
3766 238.11897277832 25840.982421875 3.47
3767 254.161102294922 77688.982421875 10.44
3768 255.14493560791 202720.796875 27.25
3769 272.171401977539 743813.09375 100
3770
3771 RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:2 1886 RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:2
3772 MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479 1887 MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479
3773 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914 1888 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
3774 XCMS groupid (grpid): 303 1889 XCMS groupid (grpid): 303
3775 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1890 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
3776 PK$NUM_PEAK: 48 1891 PK$NUM_PEAK: 48
3777 PK$PEAK: m/z int. rel.int. 1892 PK$PEAK: m/z int. rel.int.
3778 100.076290130615 15373.1440429688 2.3 1893 100.076290130615 15373.1440429688 2.3
3779 110.023941040039 4066.50732421875 0.61 1894 110.023941040039 4066.50732421875 0.61
3780 110.071594238281 5312.72412109375 0.8 1895 110.071594238281 5312.72412109375 0.8
3822 255.11735534668 6694.04296875 1 1937 255.11735534668 6694.04296875 1
3823 255.122634887695 4730.10205078125 0.71 1938 255.122634887695 4730.10205078125 0.71
3824 255.14493560791 192567.875 28.86 1939 255.14493560791 192567.875 28.86
3825 272.171432495117 667302.1875 100 1940 272.171432495117 667302.1875 100
3826 1941
3827 RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:2
3828 MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479
3829 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
3830 XCMS groupid (grpid): 303
3831 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
3832 PK$NUM_PEAK: 48
3833 PK$PEAK: m/z int. rel.int.
3834 100.076290130615 15373.1440429688 2.3
3835 110.023941040039 4066.50732421875 0.61
3836 110.071594238281 5312.72412109375 0.8
3837 112.087249755859 238432.75 35.73
3838 115.086750030518 32197.478515625 4.83
3839 116.070880889893 355083.203125 53.21
3840 123.485488891602 3156.89135742188 0.47
3841 125.071365356445 8344.171875 1.25
3842 127.05054473877 6366.69580078125 0.95
3843 128.070617675781 5714.35791015625 0.86
3844 129.674026489258 3974.34008789062 0.6
3845 130.050064086914 8027.97314453125 1.2
3846 130.097694396973 14736.3837890625 2.21
3847 130.525375366211 2623.5224609375 0.39
3848 134.102203369141 2664.96557617188 0.4
3849 138.054794311523 6436.328125 0.96
3850 140.081733703613 35041.626953125 5.25
3851 151.123085021973 15857.6005859375 2.38
3852 157.1083984375 86879.818359375 13.02
3853 158.092399597168 93229.7265625 13.97
3854 167.118255615234 6129.56298828125 0.92
3855 168.10139465332 3220.1953125 0.48
3856 168.990631103516 13845.9501953125 2.07
3857 172.985427856445 7066.3515625 1.06
3858 175.118942260742 381651.3125 57.19
3859 176.587432861328 2728.27294921875 0.41
3860 181.986305236816 13435.4860839844 2.01
3861 182.080230712891 3442.48120117188 0.52
3862 185.103530883789 4269.2392578125 0.64
3863 192.112907409668 7351.9912109375 1.1
3864 194.128868103027 12971.6772460938 1.94
3865 195.11287689209 78120.83984375 11.71
3866 196.096473693848 27304.5727539062 4.09
3867 199.996536254883 4580.322265625 0.69
3868 209.092132568359 3605.17626953125 0.54
3869 209.139144897461 4868.466796875 0.73
3870 212.139236450195 6368.39599609375 0.95
3871 213.123268127441 211089.609375 31.63
3872 213.143600463867 4656.78369140625 0.7
3873 223.013259887695 3245.58422851562 0.49
3874 226.118873596191 7191.25927734375 1.08
3875 232.815322875977 2904.64306640625 0.44
3876 238.118087768555 36539.4365234375 5.48
3877 254.160888671875 74828.216796875 11.21
3878 255.11735534668 6694.04296875 1
3879 255.122634887695 4730.10205078125 0.71
3880 255.14493560791 192567.875 28.86
3881 272.171432495117 667302.1875 100
3882
3883 RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:1 1942 RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:1
3884 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697 1943 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697
3885 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684 1944 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
3886 XCMS groupid (grpid): 306 1945 XCMS groupid (grpid): 306
3887 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1946 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
3888 PK$NUM_PEAK: 16 1947 PK$NUM_PEAK: 16
3889 PK$PEAK: m/z int. rel.int. 1948 PK$PEAK: m/z int. rel.int.
3890 101.068878173828 3083.6005859375 2.14 1949 101.068878173828 3083.6005859375 2.14
3891 111.12141418457 2919.10546875 2.03 1950 111.12141418457 2919.10546875 2.03
3892 115.086715698242 3843.61743164062 2.67 1951 115.086715698242 3843.61743164062 2.67
3902 199.144088745117 10817.66796875 7.51 1961 199.144088745117 10817.66796875 7.51
3903 203.91975402832 2890.12939453125 2.01 1962 203.91975402832 2890.12939453125 2.01
3904 213.804061889648 2904.75952148438 2.02 1963 213.804061889648 2904.75952148438 2.02
3905 293.943817138672 3003.84594726562 2.09 1964 293.943817138672 3003.84594726562 2.09
3906 1965
3907 RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:1
3908 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697
3909 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
3910 XCMS groupid (grpid): 306
3911 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
3912 PK$NUM_PEAK: 16
3913 PK$PEAK: m/z int. rel.int.
3914 101.068878173828 3083.6005859375 2.14
3915 111.12141418457 2919.10546875 2.03
3916 115.086715698242 3843.61743164062 2.67
3917 118.139419555664 2762.68212890625 1.92
3918 152.241439819336 2889.55200195312 2.01
3919 157.133491516113 144051.40234375 100
3920 161.092239379883 103209.658203125 71.65
3921 161.105804443359 4702.1435546875 3.26
3922 171.149154663086 83996.7734375 58.31
3923 171.16291809082 5722.12744140625 3.97
3924 175.107849121094 28270.609375 19.63
3925 185.128555297852 53323.5327148438 37.02
3926 199.144088745117 10817.66796875 7.51
3927 203.91975402832 2890.12939453125 2.01
3928 213.804061889648 2904.75952148438 2.02
3929 293.943817138672 3003.84594726562 2.09
3930
3931 RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:2 1966 RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:2
3932 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697 1967 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697
3933 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684 1968 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
3934 XCMS groupid (grpid): 306 1969 XCMS groupid (grpid): 306
3935 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1970 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
3936 PK$NUM_PEAK: 13 1971 PK$NUM_PEAK: 13
3937 PK$PEAK: m/z int. rel.int. 1972 PK$PEAK: m/z int. rel.int.
3938 107.794586181641 2516.4248046875 1.77 1973 107.794586181641 2516.4248046875 1.77
3939 115.086883544922 4926.205078125 3.47 1974 115.086883544922 4926.205078125 3.47
3940 134.339370727539 3014.974609375 2.12 1975 134.339370727539 3014.974609375 2.12
3947 185.144317626953 3739.43701171875 2.63 1982 185.144317626953 3739.43701171875 2.63
3948 199.144180297852 6829.45703125 4.81 1983 199.144180297852 6829.45703125 4.81
3949 240.998413085938 3096.86401367188 2.18 1984 240.998413085938 3096.86401367188 2.18
3950 244.528472900391 3161.3740234375 2.23 1985 244.528472900391 3161.3740234375 2.23
3951 1986
3952 RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:2
3953 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697
3954 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
3955 XCMS groupid (grpid): 306
3956 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
3957 PK$NUM_PEAK: 13
3958 PK$PEAK: m/z int. rel.int.
3959 107.794586181641 2516.4248046875 1.77
3960 115.086883544922 4926.205078125 3.47
3961 134.339370727539 3014.974609375 2.12
3962 157.133766174316 142052.423828125 100
3963 161.092323303223 101951.368164062 71.77
3964 171.149253845215 43933.560546875 30.93
3965 171.217880249023 2739.57739257812 1.93
3966 175.107727050781 28410.375 20
3967 185.128898620605 57538.3051757812 40.5
3968 185.144317626953 3739.43701171875 2.63
3969 199.144180297852 6829.45703125 4.81
3970 240.998413085938 3096.86401367188 2.18
3971 244.528472900391 3161.3740234375 2.23
3972
3973 RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:1 1987 RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:1
3974 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325 1988 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325
3975 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 1989 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
3976 XCMS groupid (grpid): 311 1990 XCMS groupid (grpid): 311
3977 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 1991 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
3978 PK$NUM_PEAK: 11 1992 PK$NUM_PEAK: 11
3979 PK$PEAK: m/z int. rel.int. 1993 PK$PEAK: m/z int. rel.int.
3980 102.055252075195 19285.34375 57.12 1994 102.055252075195 19285.34375 57.12
3981 103.058700561523 11779.50390625 34.89 1995 103.058700561523 11779.50390625 34.89
3982 121.485000610352 2537.43798828125 7.52 1996 121.485000610352 2537.43798828125 7.52
3987 148.060012817383 26213.484375 77.64 2001 148.060012817383 26213.484375 77.64
3988 149.06379699707 17484.365234375 51.79 2002 149.06379699707 17484.365234375 51.79
3989 242.084671020508 14739.18359375 43.66 2003 242.084671020508 14739.18359375 43.66
3990 260.095520019531 9966.8857421875 29.52 2004 260.095520019531 9966.8857421875 29.52
3991 2005
3992 RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:1
3993 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325
3994 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
3995 XCMS groupid (grpid): 311
3996 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
3997 PK$NUM_PEAK: 11
3998 PK$PEAK: m/z int. rel.int.
3999 102.055252075195 19285.34375 57.12
4000 103.058700561523 11779.50390625 34.89
4001 121.485000610352 2537.43798828125 7.52
4002 130.049957275391 33762.67578125 100
4003 131.053573608398 31767.23828125 94.09
4004 135.140594482422 2774.06518554688 8.22
4005 142.942428588867 2860.3330078125 8.47
4006 148.060012817383 26213.484375 77.64
4007 149.06379699707 17484.365234375 51.79
4008 242.084671020508 14739.18359375 43.66
4009 260.095520019531 9966.8857421875 29.52
4010
4011 RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:2 2006 RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:2
4012 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325 2007 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325
4013 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 2008 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
4014 XCMS groupid (grpid): 311 2009 XCMS groupid (grpid): 311
4015 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 2010 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
4016 PK$NUM_PEAK: 33 2011 PK$NUM_PEAK: 33
4017 PK$PEAK: m/z int. rel.int. 2012 PK$PEAK: m/z int. rel.int.
4018 101.117088317871 2863.08325195312 2.86 2013 101.117088317871 2863.08325195312 2.86
4019 102.055404663086 61140.71484375 61.11 2014 102.055404663086 61140.71484375 61.11
4020 103.05867767334 48864.07421875 48.84 2015 103.05867767334 48864.07421875 48.84
4047 260.096435546875 13470.7333984375 13.46 2042 260.096435546875 13470.7333984375 13.46
4048 261.079376220703 10932.662109375 10.93 2043 261.079376220703 10932.662109375 10.93
4049 278.105987548828 5054.4541015625 5.05 2044 278.105987548828 5054.4541015625 5.05
4050 296.483093261719 2672.47143554688 2.67 2045 296.483093261719 2672.47143554688 2.67
4051 2046
4052 RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:2
4053 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325
4054 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
4055 XCMS groupid (grpid): 311
4056 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
4057 PK$NUM_PEAK: 33
4058 PK$PEAK: m/z int. rel.int.
4059 101.117088317871 2863.08325195312 2.86
4060 102.055404663086 61140.71484375 61.11
4061 103.05867767334 48864.07421875 48.84
4062 111.366973876953 2833.31323242188 2.83
4063 130.049995422363 95717.5625 95.66
4064 131.05354309082 100056.453125 100
4065 137.712448120117 2819.294921875 2.82
4066 145.24836730957 2623.4052734375 2.62
4067 148.060363769531 73409.34765625 73.37
4068 149.064056396484 78624.0078125 78.58
4069 168.065742492676 7964.74584960938 7.96
4070 168.085021972656 3935.74194335938 3.93
4071 169.069152832031 19103.474609375 19.09
4072 171.077941894531 3176.71948242188 3.17
4073 187.943496704102 2877.6943359375 2.88
4074 195.076248168945 5258.607421875 5.26
4075 196.0625 2881.5732421875 2.88
4076 196.079696655273 10778.5263671875 10.77
4077 197.063247680664 10964.5751953125 10.96
4078 200.51123046875 2897.78002929688 2.9
4079 214.070541381836 3659.35961914062 3.66
4080 214.089920043945 3769.673828125 3.77
4081 215.074676513672 16016.048828125 16.01
4082 216.662963867188 3348.08642578125 3.35
4083 241.082122802734 18428.041015625 18.42
4084 242.08576965332 19153.349609375 19.14
4085 243.068954467773 3263.1953125 3.26
4086 259.091766357422 11490.0615234375 11.48
4087 260.077758789062 3573.9892578125 3.57
4088 260.096435546875 13470.7333984375 13.46
4089 261.079376220703 10932.662109375 10.93
4090 278.105987548828 5054.4541015625 5.05
4091 296.483093261719 2672.47143554688 2.67
4092
4093 RECORD_TITLE: MZ:279.1033 | RT:63.7 | grpid:313 | file:1 2047 RECORD_TITLE: MZ:279.1033 | RT:63.7 | grpid:313 | file:1
4094 MS$FOCUSED_ION: PRECURSOR_M/Z 279.103270568746 2048 MS$FOCUSED_ION: PRECURSOR_M/Z 279.103270568746
4095 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916 2049 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916
4096 XCMS groupid (grpid): 313 2050 XCMS groupid (grpid): 313
4097 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 2051 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
4098 PK$NUM_PEAK: 27 2052 PK$NUM_PEAK: 27
4099 PK$PEAK: m/z int. rel.int. 2053 PK$PEAK: m/z int. rel.int.
4100 102.055374145508 99060.15625 12.22 2054 102.055374145508 99060.15625 12.22
4101 104.053268432617 810346.25 100 2055 104.053268432617 810346.25 100
4102 105.037216186523 4860.92724609375 0.6 2056 105.037216186523 4860.92724609375 0.6
4123 186.126800537109 3235.509765625 0.4 2077 186.126800537109 3235.509765625 0.4
4124 216.06852722168 75573.1875 9.33 2078 216.06852722168 75573.1875 9.33
4125 262.074645996094 45437.76171875 5.61 2079 262.074645996094 45437.76171875 5.61
4126 279.099304199219 7316.77685546875 0.9 2080 279.099304199219 7316.77685546875 0.9
4127 2081
4128 RECORD_TITLE: MZ:279.1033 | RT:63.7 | grpid:313 | file:1
4129 MS$FOCUSED_ION: PRECURSOR_M/Z 279.103270568746
4130 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916
4131 XCMS groupid (grpid): 313
4132 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
4133 PK$NUM_PEAK: 27
4134 PK$PEAK: m/z int. rel.int.
4135 102.055374145508 99060.15625 12.22
4136 104.053268432617 810346.25 100
4137 105.037216186523 4860.92724609375 0.6
4138 105.119819641113 3536.46728515625 0.44
4139 121.028755187988 4230.94873046875 0.52
4140 122.060264587402 48331.40625 5.96
4141 130.049957275391 166260.296875 20.52
4142 130.059768676758 5725.16845703125 0.71
4143 131.016021728516 21972.888671875 2.71
4144 133.031845092773 643111.375 79.36
4145 136.075653076172 6655.1328125 0.82
4146 138.59294128418 3106.81518554688 0.38
4147 140.033798217773 4807.77783203125 0.59
4148 140.070190429688 5408.396484375 0.67
4149 142.049545288086 3321.40600585938 0.41
4150 147.306976318359 3170.48095703125 0.39
4151 149.023406982422 131090.984375 16.18
4152 150.058334350586 539588 66.59
4153 153.8173828125 2858.638671875 0.35
4154 167.081314086914 15029.8408203125 1.85
4155 168.065551757812 121723.78125 15.02
4156 170.062957763672 31012.787109375 3.83
4157 185.091812133789 4823.31982421875 0.6
4158 186.126800537109 3235.509765625 0.4
4159 216.06852722168 75573.1875 9.33
4160 262.074645996094 45437.76171875 5.61
4161 279.099304199219 7316.77685546875 0.9
4162
4163 RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:1 2082 RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:1
4164 MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343 2083 MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343
4165 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 2084 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
4166 XCMS groupid (grpid): 315 2085 XCMS groupid (grpid): 315
4167 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 2086 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
4168 PK$NUM_PEAK: 39 2087 PK$NUM_PEAK: 39
4169 PK$PEAK: m/z int. rel.int. 2088 PK$PEAK: m/z int. rel.int.
4170 116.985786437988 33421.9296875 31 2089 116.985786437988 33421.9296875 31
4171 120.081001281738 11129.6591796875 10.32 2090 120.081001281738 11129.6591796875 10.32
4172 123.669364929199 2818.08227539062 2.61 2091 123.669364929199 2818.08227539062 2.61
4205 257.906707763672 2842.23803710938 2.64 2124 257.906707763672 2842.23803710938 2.64
4206 261.055084228516 24014.6796875 22.27 2125 261.055084228516 24014.6796875 22.27
4207 279.065277099609 18450.875 17.11 2126 279.065277099609 18450.875 17.11
4208 280.126678466797 4697.37060546875 4.36 2127 280.126678466797 4697.37060546875 4.36
4209 2128
4210 RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:1
4211 MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343
4212 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
4213 XCMS groupid (grpid): 315
4214 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
4215 PK$NUM_PEAK: 39
4216 PK$PEAK: m/z int. rel.int.
4217 116.985786437988 33421.9296875 31
4218 120.081001281738 11129.6591796875 10.32
4219 123.669364929199 2818.08227539062 2.61
4220 124.297996520996 2718.25439453125 2.52
4221 134.996856689453 30773.3515625 28.54
4222 135.777297973633 2776.31372070312 2.58
4223 140.002090454102 4177.95703125 3.88
4224 149.023239135742 11645.5498046875 10.8
4225 150.026840209961 13410.5322265625 12.44
4226 153.0068359375 5393.45361328125 5
4227 158.012222290039 11300.4365234375 10.48
4228 165.993804931641 5124.900390625 4.75
4229 169.017227172852 4493.04736328125 4.17
4230 183.03303527832 6156.767578125 5.71
4231 183.074356079102 4537.5751953125 4.21
4232 184.004486083984 34825.13671875 32.3
4233 187.02799987793 13832.9482421875 12.83
4234 192.031799316406 21062.65234375 19.54
4235 194.048919677734 15237.623046875 14.13
4236 199.027694702148 2852.01000976562 2.65
4237 201.043640136719 6691.6064453125 6.21
4238 202.015228271484 6205.7841796875 5.76
4239 206.01252746582 5024.869140625 4.66
4240 207.019683837891 5718.814453125 5.3
4241 210.043426513672 21038.609375 19.51
4242 212.058792114258 23444.162109375 21.74
4243 216.12255859375 3983.77563476562 3.7
4244 224.022918701172 27374.416015625 25.39
4245 226.31071472168 2903.41137695312 2.69
4246 232.589385986328 3353.01708984375 3.11
4247 235.027587890625 11870.7802734375 11.01
4248 235.075180053711 4295.79638671875 3.98
4249 238.038330078125 64149.9453125 59.5
4250 242.033279418945 13365.6953125 12.4
4251 256.048919677734 107814.1484375 100
4252 257.906707763672 2842.23803710938 2.64
4253 261.055084228516 24014.6796875 22.27
4254 279.065277099609 18450.875 17.11
4255 280.126678466797 4697.37060546875 4.36
4256
4257 RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:2 2129 RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:2
4258 MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343 2130 MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343
4259 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 2131 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
4260 XCMS groupid (grpid): 315 2132 XCMS groupid (grpid): 315
4261 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 2133 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
4262 PK$NUM_PEAK: 55 2134 PK$NUM_PEAK: 55
4263 PK$PEAK: m/z int. rel.int. 2135 PK$PEAK: m/z int. rel.int.
4264 116.986145019531 90175.0546875 39.39 2136 116.986145019531 90175.0546875 39.39
4265 122.500762939453 2979.67431640625 1.3 2137 122.500762939453 2979.67431640625 1.3
4266 126.041282653809 2491.48876953125 1.09 2138 126.041282653809 2491.48876953125 1.09
4315 279.905609130859 3107.13793945312 1.36 2187 279.905609130859 3107.13793945312 1.36
4316 280.049163818359 13564.6298828125 5.92 2188 280.049163818359 13564.6298828125 5.92
4317 280.126281738281 3274.9765625 1.43 2189 280.126281738281 3274.9765625 1.43
4318 302.081359863281 12904.4560546875 5.64 2190 302.081359863281 12904.4560546875 5.64
4319 2191
4320 RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:2
4321 MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343
4322 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
4323 XCMS groupid (grpid): 315
4324 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
4325 PK$NUM_PEAK: 55
4326 PK$PEAK: m/z int. rel.int.
4327 116.986145019531 90175.0546875 39.39
4328 122.500762939453 2979.67431640625 1.3
4329 126.041282653809 2491.48876953125 1.09
4330 134.996520996094 69683.921875 30.44
4331 135.49528503418 2877.74267578125 1.26
4332 136.076446533203 2825.89599609375 1.23
4333 140.002105712891 17324.423828125 7.57
4334 149.023315429688 6188.7568359375 2.7
4335 150.026840209961 14024.232421875 6.13
4336 153.00715637207 5269.6083984375 2.3
4337 158.012557983398 26838.8359375 11.72
4338 165.993453979492 21357.70703125 9.33
4339 169.017684936523 22446.642578125 9.8
4340 176.023086547852 3675.767578125 1.61
4341 181.017181396484 10685.3251953125 4.67
4342 183.033020019531 17021.66015625 7.43
4343 183.073638916016 4145.4111328125 1.81
4344 184.004364013672 93690.78125 40.92
4345 187.028121948242 27162.12109375 11.86
4346 189.010116577148 3022.36352539062 1.32
4347 192.032958984375 60132.24609375 26.26
4348 194.048858642578 45500.17578125 19.87
4349 196.004333496094 4326.826171875 1.89
4350 197.012634277344 5415.9453125 2.37
4351 199.027328491211 3211.62231445312 1.4
4352 201.04377746582 27710.078125 12.1
4353 202.015289306641 23209.02734375 10.14
4354 206.01237487793 16058.1005859375 7.01
4355 207.020263671875 28911.111328125 12.63
4356 208.028656005859 6188.95556640625 2.7
4357 209.879653930664 2802.0390625 1.22
4358 210.043792724609 56488.05859375 24.67
4359 212.058700561523 40054.265625 17.49
4360 214.049499511719 3524.46118164062 1.54
4361 220.028350830078 27485.8828125 12.01
4362 224.023071289062 51054.2734375 22.3
4363 225.031646728516 4745.40576171875 2.07
4364 233.060745239258 14478.4443359375 6.32
4365 235.028106689453 23754.62109375 10.38
4366 235.074905395508 17054.966796875 7.45
4367 238.038360595703 160082.4375 69.92
4368 242.033233642578 39547.27734375 17.27
4369 247.039764404297 10463.0517578125 4.57
4370 252.053573608398 3761.64624023438 1.64
4371 253.038848876953 11243.70703125 4.91
4372 256.048950195312 228947.234375 100
4373 258.058746337891 2875.9072265625 1.26
4374 260.416839599609 3550.6279296875 1.55
4375 261.054290771484 76607.53125 33.46
4376 274.060211181641 10396.4326171875 4.54
4377 279.064910888672 59201.4765625 25.86
4378 279.905609130859 3107.13793945312 1.36
4379 280.049163818359 13564.6298828125 5.92
4380 280.126281738281 3274.9765625 1.43
4381 302.081359863281 12904.4560546875 5.64
4382
4383 RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:1 2192 RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:1
4384 MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442 2193 MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442
4385 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038 2194 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038
4386 XCMS groupid (grpid): 320 2195 XCMS groupid (grpid): 320
4387 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 2196 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
4388 PK$NUM_PEAK: 8 2197 PK$NUM_PEAK: 8
4389 PK$PEAK: m/z int. rel.int. 2198 PK$PEAK: m/z int. rel.int.
4390 101.264610290527 2750.7802734375 0.33 2199 101.264610290527 2750.7802734375 0.33
4391 103.05460357666 25212.22265625 3.05 2200 103.05460357666 25212.22265625 3.05
4392 120.081024169922 825684.1875 100 2201 120.081024169922 825684.1875 100
4394 143.130569458008 2861.20629882812 0.35 2203 143.130569458008 2861.20629882812 0.35
4395 157.364059448242 2556.23803710938 0.31 2204 157.364059448242 2556.23803710938 0.31
4396 196.631576538086 2650.54321289062 0.32 2205 196.631576538086 2650.54321289062 0.32
4397 239.329803466797 2676.6943359375 0.32 2206 239.329803466797 2676.6943359375 0.32
4398 2207
4399 RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:1
4400 MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442
4401 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038
4402 XCMS groupid (grpid): 320
4403 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
4404 PK$NUM_PEAK: 8
4405 PK$PEAK: m/z int. rel.int.
4406 101.264610290527 2750.7802734375 0.33
4407 103.05460357666 25212.22265625 3.05
4408 120.081024169922 825684.1875 100
4409 134.044647216797 5622.82958984375 0.68
4410 143.130569458008 2861.20629882812 0.35
4411 157.364059448242 2556.23803710938 0.31
4412 196.631576538086 2650.54321289062 0.32
4413 239.329803466797 2676.6943359375 0.32
4414
4415 RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:2 2208 RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:2
4416 MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442 2209 MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442
4417 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038 2210 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038
4418 XCMS groupid (grpid): 320 2211 XCMS groupid (grpid): 320
4419 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 2212 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
4420 PK$NUM_PEAK: 10 2213 PK$NUM_PEAK: 10
4421 PK$PEAK: m/z int. rel.int. 2214 PK$PEAK: m/z int. rel.int.
4422 103.054763793945 34028.828125 3.95 2215 103.054763793945 34028.828125 3.95
4423 119.951507568359 2629.16333007812 0.31 2216 119.951507568359 2629.16333007812 0.31
4424 120.081024169922 861520.9375 100 2217 120.081024169922 861520.9375 100
4428 153.720336914062 3543.21435546875 0.41 2221 153.720336914062 3543.21435546875 0.41
4429 189.584426879883 3025.72802734375 0.35 2222 189.584426879883 3025.72802734375 0.35
4430 221.813919067383 2534.84301757812 0.29 2223 221.813919067383 2534.84301757812 0.29
4431 267.996520996094 2868.07666015625 0.33 2224 267.996520996094 2868.07666015625 0.33
4432 2225
4433 RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:2
4434 MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442
4435 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038
4436 XCMS groupid (grpid): 320
4437 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
4438 PK$NUM_PEAK: 10
4439 PK$PEAK: m/z int. rel.int.
4440 103.054763793945 34028.828125 3.95
4441 119.951507568359 2629.16333007812 0.31
4442 120.081024169922 861520.9375 100
4443 134.045181274414 4133.95068359375 0.48
4444 150.797470092773 2805.65991210938 0.33
4445 153.656585693359 2774.79541015625 0.32
4446 153.720336914062 3543.21435546875 0.41
4447 189.584426879883 3025.72802734375 0.35
4448 221.813919067383 2534.84301757812 0.29
4449 267.996520996094 2868.07666015625 0.33
4450
4451 RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:1 2226 RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:1
4452 MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311 2227 MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311
4453 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 2228 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
4454 XCMS groupid (grpid): 329 2229 XCMS groupid (grpid): 329
4455 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 2230 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
4456 PK$NUM_PEAK: 14 2231 PK$NUM_PEAK: 14
4457 PK$PEAK: m/z int. rel.int. 2232 PK$PEAK: m/z int. rel.int.
4458 103.039367675781 34832.5 1.31 2233 103.039367675781 34832.5 1.31
4459 110.035171508789 114180.3125 4.3 2234 110.035171508789 114180.3125 4.3
4460 110.071548461914 6402.4853515625 0.24 2235 110.071548461914 6402.4853515625 0.24
4468 142.105499267578 4813.17431640625 0.18 2243 142.105499267578 4813.17431640625 0.18
4469 153.040679931641 2656807.5 100 2244 153.040679931641 2656807.5 100
4470 154.024673461914 285199.78125 10.73 2245 154.024673461914 285199.78125 10.73
4471 154.037857055664 4174.63427734375 0.16 2246 154.037857055664 4174.63427734375 0.16
4472 2247
4473 RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:1
4474 MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311
4475 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
4476 XCMS groupid (grpid): 329
4477 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
4478 PK$NUM_PEAK: 14
4479 PK$PEAK: m/z int. rel.int.
4480 103.039367675781 34832.5 1.31
4481 110.035171508789 114180.3125 4.3
4482 110.071548461914 6402.4853515625 0.24
4483 115.039337158203 143172.0625 5.39
4484 115.047416687012 6747.39404296875 0.25
4485 116.07063293457 4897.9365234375 0.18
4486 128.045608520508 31904.515625 1.2
4487 133.0107421875 3597.33544921875 0.14
4488 133.049575805664 164647.703125 6.2
4489 136.014129638672 190198.140625 7.16
4490 142.105499267578 4813.17431640625 0.18
4491 153.040679931641 2656807.5 100
4492 154.024673461914 285199.78125 10.73
4493 154.037857055664 4174.63427734375 0.16
4494
4495 RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:2 2248 RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:2
4496 MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311 2249 MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311
4497 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 2250 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
4498 XCMS groupid (grpid): 329 2251 XCMS groupid (grpid): 329
4499 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 2252 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
4500 PK$NUM_PEAK: 17 2253 PK$NUM_PEAK: 17
4501 PK$PEAK: m/z int. rel.int. 2254 PK$PEAK: m/z int. rel.int.
4502 102.877166748047 11391.2080078125 0.37 2255 102.877166748047 11391.2080078125 0.37
4503 103.039497375488 49776.1201171875 1.62 2256 103.039497375488 49776.1201171875 1.62
4504 108.379875183105 10036.453125 0.33 2257 108.379875183105 10036.453125 0.33
4515 169.74462890625 11478.4873046875 0.37 2268 169.74462890625 11478.4873046875 0.37
4516 276.099914550781 12241.7314453125 0.4 2269 276.099914550781 12241.7314453125 0.4
4517 283.922821044922 10031.16015625 0.33 2270 283.922821044922 10031.16015625 0.33
4518 301.9716796875 10684.52734375 0.35 2271 301.9716796875 10684.52734375 0.35
4519 2272
4520 RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:2
4521 MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311
4522 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
4523 XCMS groupid (grpid): 329
4524 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
4525 PK$NUM_PEAK: 17
4526 PK$PEAK: m/z int. rel.int.
4527 102.877166748047 11391.2080078125 0.37
4528 103.039497375488 49776.1201171875 1.62
4529 108.379875183105 10036.453125 0.33
4530 110.035285949707 143627.953125 4.67
4531 110.071723937988 13147.5751953125 0.43
4532 115.039234161377 175429.3671875 5.7
4533 128.045913696289 20794.7055664062 0.68
4534 133.049644470215 212449.4140625 6.9
4535 136.014183044434 281728.5859375 9.15
4536 141.1025390625 4594.5947265625 0.15
4537 153.04069519043 3077888.125 100
4538 154.02466583252 313339.46875 10.18
4539 154.037643432617 3128.84204101562 0.1
4540 169.74462890625 11478.4873046875 0.37
4541 276.099914550781 12241.7314453125 0.4
4542 283.922821044922 10031.16015625 0.33
4543 301.9716796875 10684.52734375 0.35
4544
4545 RECORD_TITLE: MZ:287.052 | RT:43.2 | grpid:332 | file:1 2273 RECORD_TITLE: MZ:287.052 | RT:43.2 | grpid:332 | file:1
4546 MS$FOCUSED_ION: PRECURSOR_M/Z 287.052049791825 2274 MS$FOCUSED_ION: PRECURSOR_M/Z 287.052049791825
4547 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 2275 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
4548 XCMS groupid (grpid): 332 2276 XCMS groupid (grpid): 332
4549 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 2277 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
4550 PK$NUM_PEAK: 12 2278 PK$NUM_PEAK: 12
4551 PK$PEAK: m/z int. rel.int. 2279 PK$PEAK: m/z int. rel.int.
4552 111.116577148438 2635.97485351562 3.74 2280 111.116577148438 2635.97485351562 3.74
4553 113.805793762207 2529.7333984375 3.59 2281 113.805793762207 2529.7333984375 3.59
4554 127.086990356445 3527.62426757812 5 2282 127.086990356445 3527.62426757812 5
4560 230.111846923828 3778.5263671875 5.36 2288 230.111846923828 3778.5263671875 5.36
4561 269.040222167969 2981.3544921875 4.23 2289 269.040222167969 2981.3544921875 4.23
4562 287.050201416016 70541.3828125 100 2290 287.050201416016 70541.3828125 100
4563 304.021636962891 2973.06982421875 4.21 2291 304.021636962891 2973.06982421875 4.21
4564 2292
4565 RECORD_TITLE: MZ:287.052 | RT:43.2 | grpid:332 | file:1
4566 MS$FOCUSED_ION: PRECURSOR_M/Z 287.052049791825
4567 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
4568 XCMS groupid (grpid): 332
4569 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
4570 PK$NUM_PEAK: 12
4571 PK$PEAK: m/z int. rel.int.
4572 111.116577148438 2635.97485351562 3.74
4573 113.805793762207 2529.7333984375 3.59
4574 127.086990356445 3527.62426757812 5
4575 160.03483581543 3110.06176757812 4.41
4576 176.903930664062 2737.58935546875 3.88
4577 194.251007080078 2985.20288085938 4.23
4578 200.040542602539 2946.06127929688 4.18
4579 214.034713745117 5480.310546875 7.77
4580 230.111846923828 3778.5263671875 5.36
4581 269.040222167969 2981.3544921875 4.23
4582 287.050201416016 70541.3828125 100
4583 304.021636962891 2973.06982421875 4.21
4584
4585 RECORD_TITLE: MZ:292.1947 | RT:44.8 | grpid:346 | file:2 2293 RECORD_TITLE: MZ:292.1947 | RT:44.8 | grpid:346 | file:2
4586 MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624 2294 MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624
4587 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376 2295 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376
4588 XCMS groupid (grpid): 346 2296 XCMS groupid (grpid): 346
4589 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 2297 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
4590 PK$NUM_PEAK: 17 2298 PK$NUM_PEAK: 17
4591 PK$PEAK: m/z int. rel.int. 2299 PK$PEAK: m/z int. rel.int.
4592 112.08748626709 146886.8125 0.82 2300 112.08748626709 146886.8125 0.82
4593 112.094039916992 21488.705078125 0.12 2301 112.094039916992 21488.705078125 0.12
4594 113.071746826172 19570.8203125 0.11 2302 113.071746826172 19570.8203125 0.11
4605 248.061279296875 26782.0078125 0.15 2313 248.061279296875 26782.0078125 0.15
4606 287.312866210938 15858.4033203125 0.09 2314 287.312866210938 15858.4033203125 0.09
4607 303.088562011719 14864.9921875 0.08 2315 303.088562011719 14864.9921875 0.08
4608 309.474395751953 14699.423828125 0.08 2316 309.474395751953 14699.423828125 0.08
4609 2317
4610 RECORD_TITLE: MZ:292.1947 | RT:44.8 | grpid:346 | file:2
4611 MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624
4612 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376
4613 XCMS groupid (grpid): 346
4614 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
4615 PK$NUM_PEAK: 17
4616 PK$PEAK: m/z int. rel.int.
4617 112.08748626709 146886.8125 0.82
4618 112.094039916992 21488.705078125 0.12
4619 113.071746826172 19570.8203125 0.11
4620 114.102615356445 20782.029296875 0.12
4621 115.087265014648 22572.4765625 0.13
4622 116.070877075195 1167010.625 6.51
4623 118.086471557617 17936758 100
4624 130.088272094727 18935.30078125 0.11
4625 130.097534179688 535976.9375 2.99
4626 157.108123779297 159862.4375 0.89
4627 158.092407226562 499801.9375 2.79
4628 173.093551635742 16882.005859375 0.09
4629 175.118896484375 6728599.5 37.51
4630 248.061279296875 26782.0078125 0.15
4631 287.312866210938 15858.4033203125 0.09
4632 303.088562011719 14864.9921875 0.08
4633 309.474395751953 14699.423828125 0.08
4634
4635 RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:1 2318 RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:1
4636 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209 2319 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209
4637 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812 2320 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
4638 XCMS groupid (grpid): 350 2321 XCMS groupid (grpid): 350
4639 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 2322 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
4640 PK$NUM_PEAK: 26 2323 PK$NUM_PEAK: 26
4641 PK$PEAK: m/z int. rel.int. 2324 PK$PEAK: m/z int. rel.int.
4642 100.039722442627 12031.2099609375 2.54 2325 100.039722442627 12031.2099609375 2.54
4643 100.112457275391 5225.68493652344 1.1 2326 100.112457275391 5225.68493652344 1.1
4644 112.039657592773 32027.3125 6.77 2327 112.039657592773 32027.3125 6.77
4664 248.148956298828 50961.2109375 10.77 2347 248.148956298828 50961.2109375 10.77
4665 258.133422851562 269774.625 57.01 2348 258.133422851562 269774.625 57.01
4666 276.144012451172 289220.21875 61.12 2349 276.144012451172 289220.21875 61.12
4667 294.143478393555 9554.22521972656 2.02 2350 294.143478393555 9554.22521972656 2.02
4668 2351
4669 RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:1
4670 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209
4671 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
4672 XCMS groupid (grpid): 350
4673 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
4674 PK$NUM_PEAK: 26
4675 PK$PEAK: m/z int. rel.int.
4676 100.039722442627 12031.2099609375 2.54
4677 100.112457275391 5225.68493652344 1.1
4678 112.039657592773 32027.3125 6.77
4679 127.03923034668 60730.89453125 12.83
4680 128.107070922852 40561.765625 8.57
4681 132.102081298828 59849.6616210938 12.65
4682 138.054832458496 10511.0197753906 2.22
4683 140.106895446777 12682.8193359375 2.68
4684 143.057556152344 38482.171875 8.13
4685 144.101852416992 66228.953125 14
4686 145.049644470215 13456.1767578125 2.84
4687 152.107192993164 4579.73913574219 0.97
4688 156.065551757812 4761.87841796875 1.01
4689 161.068344116211 44467.93359375 9.4
4690 164.107009887695 19570.392578125 4.14
4691 168.101737976074 17490.9350585938 3.7
4692 170.117485046387 17648.171875 3.73
4693 182.117607116699 6638.52709960938 1.4
4694 194.117454528809 11721.0415039062 2.48
4695 210.112579345703 24667.384765625 5.21
4696 212.128082275391 115336.734375 24.38
4697 230.138580322266 473169.375 100
4698 248.148956298828 50961.2109375 10.77
4699 258.133422851562 269774.625 57.01
4700 276.144012451172 289220.21875 61.12
4701 294.143478393555 9554.22521972656 2.02
4702
4703 RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:2 2352 RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:2
4704 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209 2353 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209
4705 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812 2354 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
4706 XCMS groupid (grpid): 350 2355 XCMS groupid (grpid): 350
4707 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 2356 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
4708 PK$NUM_PEAK: 24 2357 PK$NUM_PEAK: 24
4709 PK$PEAK: m/z int. rel.int. 2358 PK$PEAK: m/z int. rel.int.
4710 100.039489746094 6522.14233398438 1.53 2359 100.039489746094 6522.14233398438 1.53
4711 100.112659454346 4946.25122070312 1.16 2360 100.112659454346 4946.25122070312 1.16
4712 112.039413452148 31784.515625 7.46 2361 112.039413452148 31784.515625 7.46
4730 230.138656616211 425898.21875 100 2379 230.138656616211 425898.21875 100
4731 248.149322509766 51917.765625 12.19 2380 248.149322509766 51917.765625 12.19
4732 258.133483886719 255259.734375 59.93 2381 258.133483886719 255259.734375 59.93
4733 276.143981933594 275148.625 64.6 2382 276.143981933594 275148.625 64.6
4734 2383
4735 RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:2
4736 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209
4737 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
4738 XCMS groupid (grpid): 350
4739 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
4740 PK$NUM_PEAK: 24
4741 PK$PEAK: m/z int. rel.int.
4742 100.039489746094 6522.14233398438 1.53
4743 100.112659454346 4946.25122070312 1.16
4744 112.039413452148 31784.515625 7.46
4745 116.10737991333 19017.9599609375 4.47
4746 127.039138793945 61893.71484375 14.53
4747 128.107276916504 55615.92578125 13.06
4748 132.102005004883 104086 24.44
4749 138.054862976074 11433.484375 2.68
4750 143.057670593262 52916.5908203125 12.42
4751 144.101867675781 65417.16796875 15.36
4752 145.049507141113 9926.17553710938 2.33
4753 156.065483093262 13165.115234375 3.09
4754 161.068115234375 47137.53125 11.07
4755 164.10718536377 25592.5 6.01
4756 168.102005004883 14214.79296875 3.34
4757 170.117279052734 15149.2175292969 3.56
4758 182.11784362793 10405.2673339844 2.44
4759 194.117576599121 10729.6823730469 2.52
4760 210.112777709961 37187.39453125 8.73
4761 212.128158569336 111181.453125 26.11
4762 230.138656616211 425898.21875 100
4763 248.149322509766 51917.765625 12.19
4764 258.133483886719 255259.734375 59.93
4765 276.143981933594 275148.625 64.6
4766
4767 RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:1 2384 RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:1
4768 MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131 2385 MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131
4769 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 2386 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
4770 XCMS groupid (grpid): 353 2387 XCMS groupid (grpid): 353
4771 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 2388 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
4772 PK$NUM_PEAK: 14 2389 PK$NUM_PEAK: 14
4773 PK$PEAK: m/z int. rel.int. 2390 PK$PEAK: m/z int. rel.int.
4774 102.055305480957 141662.953125 1.78 2391 102.055305480957 141662.953125 1.78
4775 103.047660827637 9096.5048828125 0.11 2392 103.047660827637 9096.5048828125 0.11
4776 103.054672241211 264597.71875 3.33 2393 103.054672241211 264597.71875 3.33
4784 260.092071533203 5487.70556640625 0.07 2401 260.092071533203 5487.70556640625 0.07
4785 277.120513916016 6250.375 0.08 2402 277.120513916016 6250.375 0.08
4786 288.727630615234 5923.0712890625 0.07 2403 288.727630615234 5923.0712890625 0.07
4787 295.12841796875 60264.61328125 0.76 2404 295.12841796875 60264.61328125 0.76
4788 2405
4789 RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:1
4790 MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131
4791 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
4792 XCMS groupid (grpid): 353
4793 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
4794 PK$NUM_PEAK: 14
4795 PK$PEAK: m/z int. rel.int.
4796 102.055305480957 141662.953125 1.78
4797 103.047660827637 9096.5048828125 0.11
4798 103.054672241211 264597.71875 3.33
4799 120.08097076416 7940314 100
4800 130.049926757812 186572.046875 2.35
4801 131.049392700195 38053.90234375 0.48
4802 138.368667602539 5218.921875 0.07
4803 148.060348510742 534400.8125 6.73
4804 186.091201782227 6964.56787109375 0.09
4805 249.122787475586 20288.796875 0.26
4806 260.092071533203 5487.70556640625 0.07
4807 277.120513916016 6250.375 0.08
4808 288.727630615234 5923.0712890625 0.07
4809 295.12841796875 60264.61328125 0.76
4810
4811 RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:2 2406 RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:2
4812 MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131 2407 MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131
4813 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 2408 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
4814 XCMS groupid (grpid): 353 2409 XCMS groupid (grpid): 353
4815 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 2410 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
4816 PK$NUM_PEAK: 12 2411 PK$NUM_PEAK: 12
4817 PK$PEAK: m/z int. rel.int. 2412 PK$PEAK: m/z int. rel.int.
4818 102.055358886719 142350.5625 1.73 2413 102.055358886719 142350.5625 1.73
4819 103.047714233398 7654.904296875 0.09 2414 103.047714233398 7654.904296875 0.09
4820 103.054664611816 271591.96875 3.3 2415 103.054664611816 271591.96875 3.3
4826 177.852951049805 5688.75244140625 0.07 2421 177.852951049805 5688.75244140625 0.07
4827 249.123413085938 14290.17578125 0.17 2422 249.123413085938 14290.17578125 0.17
4828 256.870849609375 6559.6240234375 0.08 2423 256.870849609375 6559.6240234375 0.08
4829 295.129028320312 57312.61328125 0.7 2424 295.129028320312 57312.61328125 0.7
4830 2425
4831 RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:2
4832 MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131
4833 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
4834 XCMS groupid (grpid): 353
4835 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
4836 PK$NUM_PEAK: 12
4837 PK$PEAK: m/z int. rel.int.
4838 102.055358886719 142350.5625 1.73
4839 103.047714233398 7654.904296875 0.09
4840 103.054664611816 271591.96875 3.3
4841 120.080993652344 8218329 100
4842 130.049957275391 210526.734375 2.56
4843 131.049209594727 34446.6640625 0.42
4844 148.060363769531 533971.5625 6.5
4845 148.891082763672 5547.021484375 0.07
4846 177.852951049805 5688.75244140625 0.07
4847 249.123413085938 14290.17578125 0.17
4848 256.870849609375 6559.6240234375 0.08
4849 295.129028320312 57312.61328125 0.7
4850
4851 RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:1 2426 RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:1
4852 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644 2427 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644
4853 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 2428 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
4854 XCMS groupid (grpid): 354 2429 XCMS groupid (grpid): 354
4855 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 2430 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
4856 PK$NUM_PEAK: 44 2431 PK$NUM_PEAK: 44
4857 PK$PEAK: m/z int. rel.int. 2432 PK$PEAK: m/z int. rel.int.
4858 104.107498168945 63030.7290039062 53.86 2433 104.107498168945 63030.7290039062 53.86
4859 110.071670532227 76296.015625 65.19 2434 110.071670532227 76296.015625 65.19
4860 115.257781982422 2642.28344726562 2.26 2435 115.257781982422 2642.28344726562 2.26
4898 281.073272705078 3693.57568359375 3.16 2473 281.073272705078 3693.57568359375 3.16
4899 298.067657470703 6471.38916015625 5.53 2474 298.067657470703 6471.38916015625 5.53
4900 298.096527099609 23370.763671875 19.97 2475 298.096527099609 23370.763671875 19.97
4901 298.135314941406 24276.166015625 20.74 2476 298.135314941406 24276.166015625 20.74
4902 2477
4903 RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:1
4904 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644
4905 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
4906 XCMS groupid (grpid): 354
4907 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
4908 PK$NUM_PEAK: 44
4909 PK$PEAK: m/z int. rel.int.
4910 104.107498168945 63030.7290039062 53.86
4911 110.071670532227 76296.015625 65.19
4912 115.257781982422 2642.28344726562 2.26
4913 118.906105041504 2871.60009765625 2.45
4914 120.003547668457 6084.94970703125 5.2
4915 123.053253173828 3333.92529296875 2.85
4916 124.03678894043 3061.91870117188 2.62
4917 128.03190612793 11512.23828125 9.84
4918 130.049224853516 2935.35913085938 2.51
4919 133.762710571289 3047.94458007812 2.6
4920 134.018844604492 117029.3671875 100
4921 136.075790405273 21574.76171875 18.44
4922 136.085235595703 3742.28735351562 3.2
4923 137.079330444336 24230.166015625 20.7
4924 151.047866821289 28315.765625 24.2
4925 151.084808349609 5592.81689453125 4.78
4926 152.031631469727 37479.58203125 32.03
4927 156.077331542969 11290.4443359375 9.65
4928 164.930252075195 31731.31640625 27.11
4929 169.058502197266 35980.2578125 30.74
4930 169.094802856445 6438.44775390625 5.5
4931 169.885345458984 2605.5 2.23
4932 170.042297363281 3210.34887695312 2.74
4933 170.32341003418 2779.20581054688 2.37
4934 177.031875610352 2798.62231445312 2.39
4935 178.946014404297 3806.83520507812 3.25
4936 180.001739501953 3170.61328125 2.71
4937 180.903701782227 14680.2548828125 12.54
4938 181.108383178711 12241.56640625 10.46
4939 191.078903198242 3137.82885742188 2.68
4940 196.959823608398 2773.84155273438 2.37
4941 209.103637695312 5807.6396484375 4.96
4942 211.106033325195 3517.22680664062 3.01
4943 229.981872558594 2980.67016601562 2.55
4944 238.989120483398 22953.4921875 19.61
4945 253.079711914062 4649.15576171875 3.97
4946 263.061492919922 3608.7255859375 3.08
4947 274.146240234375 3613.0380859375 3.09
4948 280.090270996094 10559.1611328125 9.02
4949 280.127960205078 4497.24267578125 3.84
4950 281.073272705078 3693.57568359375 3.16
4951 298.067657470703 6471.38916015625 5.53
4952 298.096527099609 23370.763671875 19.97
4953 298.135314941406 24276.166015625 20.74
4954
4955 RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:2 2478 RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:2
4956 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644 2479 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644
4957 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 2480 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
4958 XCMS groupid (grpid): 354 2481 XCMS groupid (grpid): 354
4959 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 2482 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
4960 PK$NUM_PEAK: 36 2483 PK$NUM_PEAK: 36
4961 PK$PEAK: m/z int. rel.int. 2484 PK$PEAK: m/z int. rel.int.
4962 102.501098632812 2634.53149414062 0.88 2485 102.501098632812 2634.53149414062 0.88
4963 103.752471923828 3372.3203125 1.13 2486 103.752471923828 3372.3203125 1.13
4964 104.107360839844 41061.3452148438 13.78 2487 104.107360839844 41061.3452148438 13.78
4994 297.119445800781 5748.119140625 1.93 2517 297.119445800781 5748.119140625 1.93
4995 298.067443847656 8395.75 2.82 2518 298.067443847656 8395.75 2.82
4996 298.100677490234 33910.890625 11.38 2519 298.100677490234 33910.890625 11.38
4997 298.133453369141 5547.06982421875 1.86 2520 298.133453369141 5547.06982421875 1.86
4998 2521
4999 RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:2
5000 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644
5001 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
5002 XCMS groupid (grpid): 354
5003 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
5004 PK$NUM_PEAK: 36
5005 PK$PEAK: m/z int. rel.int.
5006 102.501098632812 2634.53149414062 0.88
5007 103.752471923828 3372.3203125 1.13
5008 104.107360839844 41061.3452148438 13.78
5009 104.779418945312 2619.09838867188 0.88
5010 105.110206604004 4535.83447265625 1.52
5011 110.07152557373 26736.4453125 8.97
5012 116.04727935791 24896.80078125 8.35
5013 119.049240112305 42550.78515625 14.28
5014 120.003631591797 12038.4755859375 4.04
5015 121.065811157227 4205.6630859375 1.41
5016 123.053741455078 3649.71142578125 1.22
5017 124.959274291992 3187.64526367188 1.07
5018 134.018905639648 95404.9453125 32.01
5019 136.075759887695 298005.65625 100
5020 151.04768371582 45033.75 15.11
5021 151.083587646484 11767.1416015625 3.95
5022 152.031875610352 34158.91796875 11.46
5023 160.036758422852 33066.51953125 11.1
5024 164.930053710938 26157.40234375 8.78
5025 168.170883178711 2864.22802734375 0.96
5026 169.058334350586 41951.765625 14.08
5027 169.094284057617 5771.51220703125 1.94
5028 180.001739501953 3173.91796875 1.07
5029 180.904067993164 15171.927734375 5.09
5030 197.080413818359 3280.55688476562 1.1
5031 229.070083618164 5290.5830078125 1.78
5032 233.934051513672 3479.39086914062 1.17
5033 235.103302001953 3239.46142578125 1.09
5034 238.991271972656 14557.9658203125 4.89
5035 253.078491210938 6074.93798828125 2.04
5036 280.08935546875 5121.08447265625 1.72
5037 281.074127197266 13575.4345703125 4.56
5038 297.119445800781 5748.119140625 1.93
5039 298.067443847656 8395.75 2.82
5040 298.100677490234 33910.890625 11.38
5041 298.133453369141 5547.06982421875 1.86
5042
5043 RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:1 2522 RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:1
5044 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843 2523 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843
5045 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054 2524 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
5046 XCMS groupid (grpid): 369 2525 XCMS groupid (grpid): 369
5047 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 2526 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
5048 PK$NUM_PEAK: 20 2527 PK$NUM_PEAK: 20
5049 PK$PEAK: m/z int. rel.int. 2528 PK$PEAK: m/z int. rel.int.
5050 111.092044830322 3689.33081054688 1.1 2529 111.092044830322 3689.33081054688 1.1
5051 114.091567993164 2964.439453125 0.88 2530 114.091567993164 2964.439453125 0.88
5052 116.070892333984 336741.171875 100 2531 116.070892333984 336741.171875 100
5066 203.102439880371 95567.90234375 28.38 2545 203.102439880371 95567.90234375 28.38
5067 213.087356567383 9628.05590820312 2.86 2546 213.087356567383 9628.05590820312 2.86
5068 269.900512695312 3120.37036132812 0.93 2547 269.900512695312 3120.37036132812 0.93
5069 284.158935546875 3037.86303710938 0.9 2548 284.158935546875 3037.86303710938 0.9
5070 2549
5071 RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:1
5072 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843
5073 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
5074 XCMS groupid (grpid): 369
5075 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
5076 PK$NUM_PEAK: 20
5077 PK$PEAK: m/z int. rel.int.
5078 111.092044830322 3689.33081054688 1.1
5079 114.091567993164 2964.439453125 0.88
5080 116.070892333984 336741.171875 100
5081 144.715606689453 2890.23486328125 0.86
5082 146.728607177734 3216.869140625 0.96
5083 157.096328735352 2906.3671875 0.86
5084 159.112663269043 52682.78515625 15.64
5085 161.510787963867 2920.07788085938 0.87
5086 167.081085205078 4721.88037109375 1.4
5087 167.082427978516 3902.92211914062 1.16
5088 171.076644897461 5985.89404296875 1.78
5089 185.092575073242 9461.61889648438 2.81
5090 185.409088134766 2896.890625 0.86
5091 187.107749938965 19301.447265625 5.73
5092 188.189697265625 3081.72094726562 0.92
5093 189.086227416992 25625.54296875 7.61
5094 203.102439880371 95567.90234375 28.38
5095 213.087356567383 9628.05590820312 2.86
5096 269.900512695312 3120.37036132812 0.93
5097 284.158935546875 3037.86303710938 0.9
5098
5099 RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:2 2550 RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:2
5100 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843 2551 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843
5101 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054 2552 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
5102 XCMS groupid (grpid): 369 2553 XCMS groupid (grpid): 369
5103 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 2554 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
5104 PK$NUM_PEAK: 20 2555 PK$NUM_PEAK: 20
5105 PK$PEAK: m/z int. rel.int. 2556 PK$PEAK: m/z int. rel.int.
5106 106.602005004883 2616.6298828125 0.82 2557 106.602005004883 2616.6298828125 0.82
5107 107.888076782227 2649.7861328125 0.83 2558 107.888076782227 2649.7861328125 0.83
5108 111.537490844727 2589.2255859375 0.81 2559 111.537490844727 2589.2255859375 0.81
5122 207.951904296875 2900.83618164062 0.9 2573 207.951904296875 2900.83618164062 0.9
5123 213.085845947266 4722.02392578125 1.47 2574 213.085845947266 4722.02392578125 1.47
5124 213.087280273438 3746.56909179688 1.17 2575 213.087280273438 3746.56909179688 1.17
5125 218.32536315918 3366.72143554688 1.05 2576 218.32536315918 3366.72143554688 1.05
5126 2577
5127 RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:2
5128 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843
5129 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
5130 XCMS groupid (grpid): 369
5131 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
5132 PK$NUM_PEAK: 20
5133 PK$PEAK: m/z int. rel.int.
5134 106.602005004883 2616.6298828125 0.82
5135 107.888076782227 2649.7861328125 0.83
5136 111.537490844727 2589.2255859375 0.81
5137 116.070934295654 320821.4296875 100
5138 120.955596923828 2879.787109375 0.9
5139 123.994163513184 2919.2646484375 0.91
5140 128.070510864258 3172.29931640625 0.99
5141 144.969955444336 3509.31982421875 1.09
5142 159.112831115723 48750.03515625 15.2
5143 163.092956542969 2640.06762695312 0.82
5144 167.081634521484 3563.13989257812 1.11
5145 171.076034545898 2725.41967773438 0.85
5146 185.092407226562 8112.4453125 2.53
5147 187.108116149902 21725.3291015625 6.77
5148 189.086410522461 20154.86328125 6.28
5149 203.102752685547 83764.61328125 26.11
5150 207.951904296875 2900.83618164062 0.9
5151 213.085845947266 4722.02392578125 1.47
5152 213.087280273438 3746.56909179688 1.17
5153 218.32536315918 3366.72143554688 1.05
5154
5155 RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:1 2578 RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:1
5156 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144 2579 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144
5157 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 2580 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
5158 XCMS groupid (grpid): 373 2581 XCMS groupid (grpid): 373
5159 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 2582 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
5160 PK$NUM_PEAK: 22 2583 PK$NUM_PEAK: 22
5161 PK$PEAK: m/z int. rel.int. 2584 PK$PEAK: m/z int. rel.int.
5162 101.071479797363 17822.0859375 15.54 2585 101.071479797363 17822.0859375 15.54
5163 110.024024963379 15201.4501953125 13.26 2586 110.024024963379 15201.4501953125 13.26
5164 124.03946685791 13353.3503417969 11.64 2587 124.03946685791 13353.3503417969 11.64
5180 199.107467651367 10361.0107421875 9.03 2603 199.107467651367 10361.0107421875 9.03
5181 200.139541625977 11040.3430175781 9.63 2604 200.139541625977 11040.3430175781 9.63
5182 211.108421325684 14805.8862304688 12.91 2605 211.108421325684 14805.8862304688 12.91
5183 223.107292175293 15609.9038085938 13.61 2606 223.107292175293 15609.9038085938 13.61
5184 2607
5185 RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:1
5186 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144
5187 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
5188 XCMS groupid (grpid): 373
5189 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
5190 PK$NUM_PEAK: 22
5191 PK$PEAK: m/z int. rel.int.
5192 101.071479797363 17822.0859375 15.54
5193 110.024024963379 15201.4501953125 13.26
5194 124.03946685791 13353.3503417969 11.64
5195 127.050182342529 8833.57104492188 7.7
5196 129.102653503418 12090.6684570312 10.54
5197 138.091461181641 14730.0942382812 12.84
5198 141.065780639648 19658.943359375 17.14
5199 141.10228729248 35091.9375 30.6
5200 143.118049621582 114683.799316406 100
5201 155.045127868652 7941.7431640625 6.92
5202 155.117874145508 7368.30798339844 6.42
5203 158.092620849609 18440.1302490234 16.08
5204 169.060989379883 6376.5634765625 5.56
5205 171.112854003906 12748.3640136719 11.12
5206 172.072105407715 10276.8901367188 8.96
5207 182.129089355469 41506.6447753906 36.19
5208 183.113006591797 77941.12890625 67.96
5209 186.087425231934 9323.60034179688 8.13
5210 199.107467651367 10361.0107421875 9.03
5211 200.139541625977 11040.3430175781 9.63
5212 211.108421325684 14805.8862304688 12.91
5213 223.107292175293 15609.9038085938 13.61
5214
5215 RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:2 2608 RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:2
5216 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144 2609 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144
5217 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 2610 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
5218 XCMS groupid (grpid): 373 2611 XCMS groupid (grpid): 373
5219 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 2612 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
5220 PK$NUM_PEAK: 41 2613 PK$NUM_PEAK: 41
5221 PK$PEAK: m/z int. rel.int. 2614 PK$PEAK: m/z int. rel.int.
5222 101.071395874023 18300.72265625 14.83 2615 101.071395874023 18300.72265625 14.83
5223 110.023971557617 88799.8046875 71.98 2616 110.023971557617 88799.8046875 71.98
5224 110.071678161621 4078.85327148438 3.31 2617 110.071678161621 4078.85327148438 3.31
5259 228.13493347168 14781.4248046875 11.98 2652 228.13493347168 14781.4248046875 11.98
5260 258.145233154297 13773.197265625 11.16 2653 258.145233154297 13773.197265625 11.16
5261 261.076416015625 4368.72607421875 3.54 2654 261.076416015625 4368.72607421875 3.54
5262 285.155242919922 5692.4150390625 4.61 2655 285.155242919922 5692.4150390625 4.61
5263 2656
5264 RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:2
5265 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144
5266 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
5267 XCMS groupid (grpid): 373
5268 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
5269 PK$NUM_PEAK: 41
5270 PK$PEAK: m/z int. rel.int.
5271 101.071395874023 18300.72265625 14.83
5272 110.023971557617 88799.8046875 71.98
5273 110.071678161621 4078.85327148438 3.31
5274 113.108039855957 4713.57666015625 3.82
5275 124.075775146484 4389.90283203125 3.56
5276 127.050109863281 4293.4560546875 3.48
5277 129.065963745117 4180.9111328125 3.39
5278 129.102508544922 11941.1533203125 9.68
5279 130.049957275391 123366.5 100
5280 131.045059204102 29113.298828125 23.6
5281 131.118392944336 12747.1845703125 10.33
5282 138.091598510742 18277.814453125 14.82
5283 141.065948486328 7267.92138671875 5.89
5284 141.102569580078 16653.923828125 13.5
5285 147.076400756836 62051.40625 50.3
5286 152.033843994141 5171.01904296875 4.19
5287 152.070327758789 4126.0048828125 3.34
5288 155.045593261719 5225.84326171875 4.24
5289 155.118270874023 7250.77001953125 5.88
5290 156.029037475586 113651.671875 92.13
5291 157.097305297852 11774.015625 9.54
5292 169.060745239258 11740.919921875 9.52
5293 169.234603881836 2946.80346679688 2.39
5294 170.044723510742 57504.55078125 46.61
5295 172.071853637695 12358.83984375 10.02
5296 173.055679321289 109214.0390625 88.53
5297 182.128372192383 23088.28125 18.72
5298 183.112823486328 70923.25 57.49
5299 186.08821105957 6221.98974609375 5.04
5300 187.071319580078 66795.359375 54.14
5301 190.082260131836 98184.53125 79.59
5302 199.106979370117 6042.24609375 4.9
5303 200.140121459961 12713.0029296875 10.31
5304 204.097839355469 68957.71875 55.9
5305 211.107452392578 22775.44140625 18.46
5306 224.080169677734 4738.3037109375 3.84
5307 226.79020690918 3202.00537109375 2.6
5308 228.13493347168 14781.4248046875 11.98
5309 258.145233154297 13773.197265625 11.16
5310 261.076416015625 4368.72607421875 3.54
5311 285.155242919922 5692.4150390625 4.61
5312
5313 RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:1 2657 RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:1
5314 MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271 2658 MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271
5315 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 2659 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
5316 XCMS groupid (grpid): 379 2660 XCMS groupid (grpid): 379
5317 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 2661 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
5318 PK$NUM_PEAK: 27 2662 PK$NUM_PEAK: 27
5319 PK$PEAK: m/z int. rel.int. 2663 PK$PEAK: m/z int. rel.int.
5320 102.055488586426 3576.6201171875 2.29 2664 102.055488586426 3576.6201171875 2.29
5321 106.050354003906 46062.7578125 29.46 2665 106.050354003906 46062.7578125 29.46
5322 114.09162902832 24265.951171875 15.52 2666 114.09162902832 24265.951171875 15.52
5343 255.378860473633 3034.83129882812 1.94 2687 255.378860473633 3034.83129882812 1.94
5344 276.966583251953 3468.1474609375 2.22 2688 276.966583251953 3468.1474609375 2.22
5345 304.058044433594 3342.54663085938 2.14 2689 304.058044433594 3342.54663085938 2.14
5346 304.39501953125 3399.11840820312 2.17 2690 304.39501953125 3399.11840820312 2.17
5347 2691
5348 RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:1
5349 MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271
5350 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
5351 XCMS groupid (grpid): 379
5352 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
5353 PK$NUM_PEAK: 27
5354 PK$PEAK: m/z int. rel.int.
5355 102.055488586426 3576.6201171875 2.29
5356 106.050354003906 46062.7578125 29.46
5357 114.09162902832 24265.951171875 15.52
5358 116.034889221191 3464.34204101562 2.22
5359 116.070938110352 47780.54296875 30.56
5360 118.086624145508 18764.42578125 12
5361 120.065841674805 5843.3857421875 3.74
5362 125.10701751709 6236.45361328125 3.99
5363 143.081573486328 16498.578125 10.55
5364 145.061111450195 4047.91162109375 2.59
5365 155.11897277832 3734.548828125 2.39
5366 157.060852050781 18543.07421875 11.86
5367 159.112808227539 156353.765625 100
5368 161.092071533203 46908.3671875 30
5369 173.128387451172 70398.625 45.03
5370 175.071090698242 33748.87890625 21.58
5371 183.11262512207 4677.25048828125 2.99
5372 187.107650756836 12120.2392578125 7.75
5373 189.086807250977 20967.38671875 13.41
5374 193.081909179688 63796.453125 40.8
5375 201.123672485352 34563.19140625 22.11
5376 205.117584228516 26845.326171875 17.17
5377 208.270767211914 3350.55541992188 2.14
5378 255.378860473633 3034.83129882812 1.94
5379 276.966583251953 3468.1474609375 2.22
5380 304.058044433594 3342.54663085938 2.14
5381 304.39501953125 3399.11840820312 2.17
5382
5383 RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:2 2692 RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:2
5384 MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271 2693 MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271
5385 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 2694 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
5386 XCMS groupid (grpid): 379 2695 XCMS groupid (grpid): 379
5387 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 2696 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
5388 PK$NUM_PEAK: 25 2697 PK$NUM_PEAK: 25
5389 PK$PEAK: m/z int. rel.int. 2698 PK$PEAK: m/z int. rel.int.
5390 106.050323486328 74894.4453125 61.29 2699 106.050323486328 74894.4453125 61.29
5391 112.64949798584 2889.20166015625 2.36 2700 112.64949798584 2889.20166015625 2.36
5392 116.070846557617 37102.015625 30.36 2701 116.070846557617 37102.015625 30.36
5411 207.097396850586 3845.00024414062 3.15 2720 207.097396850586 3845.00024414062 3.15
5412 219.135238647461 3163.32836914062 2.59 2721 219.135238647461 3163.32836914062 2.59
5413 270.143188476562 3606.33642578125 2.95 2722 270.143188476562 3606.33642578125 2.95
5414 309.902038574219 3108.3212890625 2.54 2723 309.902038574219 3108.3212890625 2.54
5415 2724
5416 RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:2
5417 MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271
5418 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
5419 XCMS groupid (grpid): 379
5420 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
5421 PK$NUM_PEAK: 25
5422 PK$PEAK: m/z int. rel.int.
5423 106.050323486328 74894.4453125 61.29
5424 112.64949798584 2889.20166015625 2.36
5425 116.070846557617 37102.015625 30.36
5426 118.086418151855 6624.6845703125 5.42
5427 125.107727050781 4460.64892578125 3.65
5428 143.081680297852 16651.744140625 13.63
5429 155.118011474609 5382.689453125 4.41
5430 157.061019897461 29957.42578125 24.52
5431 159.113739013672 3697.47241210938 3.03
5432 161.092239379883 22938.021484375 18.77
5433 166.177749633789 2888.244140625 2.36
5434 171.077407836914 4816.36328125 3.94
5435 173.128509521484 108080.40625 88.45
5436 175.071166992188 53143.015625 43.49
5437 183.112609863281 5233.77685546875 4.28
5438 189.08740234375 17957.861328125 14.7
5439 193.082046508789 122190.5546875 100
5440 198.921890258789 3008.00170898438 2.46
5441 201.122833251953 43605.234375 35.69
5442 202.244415283203 3381.41357421875 2.77
5443 205.118576049805 14258.4404296875 11.67
5444 207.097396850586 3845.00024414062 3.15
5445 219.135238647461 3163.32836914062 2.59
5446 270.143188476562 3606.33642578125 2.95
5447 309.902038574219 3108.3212890625 2.54
5448
5449 RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:1 2725 RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:1
5450 MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812 2726 MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812
5451 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 2727 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
5452 XCMS groupid (grpid): 381 2728 XCMS groupid (grpid): 381
5453 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 2729 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
5454 PK$NUM_PEAK: 9 2730 PK$NUM_PEAK: 9
5455 PK$PEAK: m/z int. rel.int. 2731 PK$PEAK: m/z int. rel.int.
5456 133.049545288086 5159.76806640625 0.38 2732 133.049545288086 5159.76806640625 0.38
5457 155.031463623047 6253.12939453125 0.46 2733 155.031463623047 6253.12939453125 0.46
5458 156.391296386719 3223.2578125 0.24 2734 156.391296386719 3223.2578125 0.24
5461 193.032424926758 3446.2578125 0.25 2737 193.032424926758 3446.2578125 0.25
5462 193.298492431641 2871.95751953125 0.21 2738 193.298492431641 2871.95751953125 0.21
5463 216.04899597168 22096.67578125 1.62 2739 216.04899597168 22096.67578125 1.62
5464 307.064575195312 124718.9375 9.15 2740 307.064575195312 124718.9375 9.15
5465 2741
5466 RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:1
5467 MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812
5468 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
5469 XCMS groupid (grpid): 381
5470 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
5471 PK$NUM_PEAK: 9
5472 PK$PEAK: m/z int. rel.int.
5473 133.049545288086 5159.76806640625 0.38
5474 155.031463623047 6253.12939453125 0.46
5475 156.391296386719 3223.2578125 0.24
5476 174.132141113281 6437.02978515625 0.47
5477 175.02262878418 1363466.75 100
5478 193.032424926758 3446.2578125 0.25
5479 193.298492431641 2871.95751953125 0.21
5480 216.04899597168 22096.67578125 1.62
5481 307.064575195312 124718.9375 9.15
5482
5483 RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:2 2742 RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:2
5484 MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812 2743 MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812
5485 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 2744 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
5486 XCMS groupid (grpid): 381 2745 XCMS groupid (grpid): 381
5487 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 2746 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
5488 PK$NUM_PEAK: 10 2747 PK$NUM_PEAK: 10
5489 PK$PEAK: m/z int. rel.int. 2748 PK$PEAK: m/z int. rel.int.
5490 118.766929626465 2792.95947265625 0.22 2749 118.766929626465 2792.95947265625 0.22
5491 133.049179077148 4814.24609375 0.39 2750 133.049179077148 4814.24609375 0.39
5492 155.032363891602 3902.88134765625 0.31 2751 155.032363891602 3902.88134765625 0.31
5496 194.809097290039 2825.58129882812 0.23 2755 194.809097290039 2825.58129882812 0.23
5497 216.04899597168 16765.642578125 1.35 2756 216.04899597168 16765.642578125 1.35
5498 294.689575195312 3187.49096679688 0.26 2757 294.689575195312 3187.49096679688 0.26
5499 307.065185546875 100591.7265625 8.09 2758 307.065185546875 100591.7265625 8.09
5500 2759
5501 RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:2
5502 MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812
5503 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
5504 XCMS groupid (grpid): 381
5505 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
5506 PK$NUM_PEAK: 10
5507 PK$PEAK: m/z int. rel.int.
5508 118.766929626465 2792.95947265625 0.22
5509 133.049179077148 4814.24609375 0.39
5510 155.032363891602 3902.88134765625 0.31
5511 173.128509521484 4659.6298828125 0.37
5512 174.131713867188 16377.5361328125 1.32
5513 175.022659301758 1243427.75 100
5514 194.809097290039 2825.58129882812 0.23
5515 216.04899597168 16765.642578125 1.35
5516 294.689575195312 3187.49096679688 0.26
5517 307.065185546875 100591.7265625 8.09
5518
5519 RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:1 2760 RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:1
5520 MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354 2761 MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354
5521 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 2762 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
5522 XCMS groupid (grpid): 390 2763 XCMS groupid (grpid): 390
5523 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 2764 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
5524 PK$NUM_PEAK: 39 2765 PK$NUM_PEAK: 39
5525 PK$PEAK: m/z int. rel.int. 2766 PK$PEAK: m/z int. rel.int.
5526 101.071449279785 48478.1953125 7.27 2767 101.071449279785 48478.1953125 7.27
5527 102.055252075195 7670.65087890625 1.15 2768 102.055252075195 7670.65087890625 1.15
5528 107.049453735352 45553.19921875 6.83 2769 107.049453735352 45553.19921875 6.83
5561 293.112335205078 16164.1708984375 2.42 2802 293.112335205078 16164.1708984375 2.42
5562 304.273651123047 2863.95190429688 0.43 2803 304.273651123047 2863.95190429688 0.43
5563 310.14013671875 39121.29296875 5.87 2804 310.14013671875 39121.29296875 5.87
5564 310.173431396484 160963.647949219 24.14 2805 310.173431396484 160963.647949219 24.14
5565 2806
5566 RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:1
5567 MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354
5568 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
5569 XCMS groupid (grpid): 390
5570 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
5571 PK$NUM_PEAK: 39
5572 PK$PEAK: m/z int. rel.int.
5573 101.071449279785 48478.1953125 7.27
5574 102.055252075195 7670.65087890625 1.15
5575 107.049453735352 45553.19921875 6.83
5576 110.155097961426 2676.5810546875 0.4
5577 112.037208557129 93422.6875 14.01
5578 118.064765930176 5521.37060546875 0.83
5579 119.049392700195 170980.6875 25.64
5580 128.505966186523 2817.84057617188 0.42
5581 129.102386474609 19331.947265625 2.9
5582 130.049987792969 634170.25 95.11
5583 130.086410522461 27528.513671875 4.13
5584 136.075637817383 666770.345214844 100
5585 140.068084716797 6223.75146484375 0.93
5586 142.047698974609 4177.8212890625 0.63
5587 147.044296264648 79662.3125 11.95
5588 147.076385498047 580076.5625 87
5589 147.112426757812 29871.99609375 4.48
5590 150.052597045898 58786.20703125 8.82
5591 164.070419311523 6033.85009765625 0.9
5592 165.054351806641 4315.41455078125 0.65
5593 171.076309204102 4954.19189453125 0.74
5594 181.097259521484 39991.01171875 6
5595 182.080657958984 3655.09594726562 0.55
5596 195.074569702148 17532.904296875 2.63
5597 202.086074829102 6956.16845703125 1.04
5598 208.992401123047 3394.27856445312 0.51
5599 211.104736328125 10040.5458984375 1.51
5600 213.083847045898 15632.0244140625 2.34
5601 221.125839233398 5832.0478515625 0.87
5602 239.136581420898 117392.2734375 17.61
5603 248.093536376953 5122.92138671875 0.77
5604 258.075561523438 4643.25 0.7
5605 266.110534667969 46120.03125 6.92
5606 274.932250976562 3154.478515625 0.47
5607 276.086181640625 35498.7421875 5.32
5608 293.112335205078 16164.1708984375 2.42
5609 304.273651123047 2863.95190429688 0.43
5610 310.14013671875 39121.29296875 5.87
5611 310.173431396484 160963.647949219 24.14
5612
5613 RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:2 2807 RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:2
5614 MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354 2808 MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354
5615 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 2809 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
5616 XCMS groupid (grpid): 390 2810 XCMS groupid (grpid): 390
5617 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 2811 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
5618 PK$NUM_PEAK: 20 2812 PK$NUM_PEAK: 20
5619 PK$PEAK: m/z int. rel.int. 2813 PK$PEAK: m/z int. rel.int.
5620 112.037353515625 76872.484375 23.39 2814 112.037353515625 76872.484375 23.39
5621 122.226097106934 2590.57788085938 0.79 2815 122.226097106934 2590.57788085938 0.79
5622 136.075698852539 2975.9716796875 0.91 2816 136.075698852539 2975.9716796875 0.91
5636 283.275482177734 3348.0849609375 1.02 2830 283.275482177734 3348.0849609375 1.02
5637 292.165405273438 3616.77392578125 1.1 2831 292.165405273438 3616.77392578125 1.1
5638 310.173583984375 328608.09375 100 2832 310.173583984375 328608.09375 100
5639 332.187194824219 2774.29077148438 0.84 2833 332.187194824219 2774.29077148438 0.84
5640 2834
5641 RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:2
5642 MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354
5643 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
5644 XCMS groupid (grpid): 390
5645 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
5646 PK$NUM_PEAK: 20
5647 PK$PEAK: m/z int. rel.int.
5648 112.037353515625 76872.484375 23.39
5649 122.226097106934 2590.57788085938 0.79
5650 136.075698852539 2975.9716796875 0.91
5651 140.068496704102 13813.8818359375 4.2
5652 150.052734375 64153.66796875 19.52
5653 150.443908691406 2979.03173828125 0.91
5654 152.053649902344 6134.9091796875 1.87
5655 161.502365112305 2828.345703125 0.86
5656 211.104782104492 17736.466796875 5.4
5657 221.125762939453 5041.767578125 1.53
5658 231.580581665039 2973.04028320312 0.9
5659 234.454711914062 2736.16625976562 0.83
5660 239.136474609375 120187.484375 36.57
5661 241.37614440918 3378.51806640625 1.03
5662 245.100341796875 3069.955078125 0.93
5663 250.42936706543 2767.24926757812 0.84
5664 283.275482177734 3348.0849609375 1.02
5665 292.165405273438 3616.77392578125 1.1
5666 310.173583984375 328608.09375 100
5667 332.187194824219 2774.29077148438 0.84
5668
5669 RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:1 2835 RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:1
5670 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208 2836 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208
5671 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 2837 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
5672 XCMS groupid (grpid): 391 2838 XCMS groupid (grpid): 391
5673 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 2839 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
5674 PK$NUM_PEAK: 44 2840 PK$NUM_PEAK: 44
5675 PK$PEAK: m/z int. rel.int. 2841 PK$PEAK: m/z int. rel.int.
5676 102.055362701416 51459.5166015625 4.37 2842 102.055362701416 51459.5166015625 4.37
5677 103.05436706543 7600.23388671875 0.65 2843 103.05436706543 7600.23388671875 0.65
5678 107.049392700195 12013.4572753906 1.02 2844 107.049392700195 12013.4572753906 1.02
5716 294.107330322266 3196.60620117188 0.27 2882 294.107330322266 3196.60620117188 0.27
5717 297.643768310547 3068.45141601562 0.26 2883 297.643768310547 3068.45141601562 0.26
5718 311.131652832031 58676.25390625 4.98 2884 311.131652832031 58676.25390625 4.98
5719 311.13720703125 3376.45483398438 0.29 2885 311.13720703125 3376.45483398438 0.29
5720 2886
5721 RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:1
5722 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208
5723 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
5724 XCMS groupid (grpid): 391
5725 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
5726 PK$NUM_PEAK: 44
5727 PK$PEAK: m/z int. rel.int.
5728 102.055362701416 51459.5166015625 4.37
5729 103.05436706543 7600.23388671875 0.65
5730 107.049392700195 12013.4572753906 1.02
5731 109.065208435059 5418.91796875 0.46
5732 119.049427032471 215712.8203125 18.32
5733 120.052780151367 7634.90185546875 0.65
5734 121.065139770508 9486.77734375 0.81
5735 123.044288635254 363588.353515625 30.87
5736 125.070899963379 4262.61376953125 0.36
5737 130.0498046875 145157.779296875 12.33
5738 131.053817749023 35711.140625 3.03
5739 136.075729370117 1177616.46875 100
5740 137.061065673828 4383.38623046875 0.37
5741 137.079177856445 113667.5234375 9.65
5742 147.043998718262 180806.435546875 15.35
5743 147.076293945312 62146.0859375 5.28
5744 148.047470092773 6516.5263671875 0.55
5745 148.060165405273 5060.16064453125 0.43
5746 148.080047607422 35857.18359375 3.04
5747 148.084915161133 2965.43701171875 0.25
5748 151.880661010742 4251.25390625 0.36
5749 153.065856933594 15198.3740234375 1.29
5750 159.057067871094 2885.26391601562 0.25
5751 165.054618835449 766630.6171875 65.1
5752 166.294631958008 4826.2314453125 0.41
5753 182.081176757812 412447.921875 35.02
5754 192.803115844727 2815.35791015625 0.24
5755 202.086036682129 148282.361328125 12.59
5756 202.100662231445 5722.71240234375 0.49
5757 208.105499267578 5755.10595703125 0.49
5758 212.064331054688 61784.80859375 5.25
5759 247.107452392578 215120.8125 18.27
5760 248.091522216797 136433.484375 11.59
5761 248.334350585938 4942.72265625 0.42
5762 250.001190185547 4457.26806640625 0.38
5763 261.415008544922 3475.93676757812 0.3
5764 275.164428710938 4258.0537109375 0.36
5765 290.621398925781 4374.6171875 0.37
5766 293.112396240234 32461.78125 2.76
5767 294.096374511719 93190.0859375 7.91
5768 294.107330322266 3196.60620117188 0.27
5769 297.643768310547 3068.45141601562 0.26
5770 311.131652832031 58676.25390625 4.98
5771 311.13720703125 3376.45483398438 0.29
5772
5773 RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:2 2887 RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:2
5774 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208 2888 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208
5775 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 2889 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
5776 XCMS groupid (grpid): 391 2890 XCMS groupid (grpid): 391
5777 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 2891 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
5778 PK$NUM_PEAK: 44 2892 PK$NUM_PEAK: 44
5779 PK$PEAK: m/z int. rel.int. 2893 PK$PEAK: m/z int. rel.int.
5780 102.048942565918 4303.8115234375 0.57 2894 102.048942565918 4303.8115234375 0.57
5781 102.055355072021 46740.2626953125 6.19 2895 102.055355072021 46740.2626953125 6.19
5782 107.049228668213 11606.0541992188 1.54 2896 107.049228668213 11606.0541992188 1.54
5820 311.13134765625 28442.384765625 3.77 2934 311.13134765625 28442.384765625 3.77
5821 311.138702392578 3576.6796875 0.47 2935 311.138702392578 3576.6796875 0.47
5822 313.788848876953 3409.77734375 0.45 2936 313.788848876953 3409.77734375 0.45
5823 320.026641845703 3267.57104492188 0.43 2937 320.026641845703 3267.57104492188 0.43
5824 2938
5825 RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:2
5826 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208
5827 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
5828 XCMS groupid (grpid): 391
5829 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
5830 PK$NUM_PEAK: 44
5831 PK$PEAK: m/z int. rel.int.
5832 102.048942565918 4303.8115234375 0.57
5833 102.055355072021 46740.2626953125 6.19
5834 107.049228668213 11606.0541992188 1.54
5835 114.61727142334 2876.46118164062 0.38
5836 119.049373626709 143069.1875 18.95
5837 119.307312011719 3252.21557617188 0.43
5838 120.052795410156 13018.21875 1.72
5839 121.065002441406 12987.8896484375 1.72
5840 123.044254302979 208349.65625 27.6
5841 125.071250915527 6366.970703125 0.84
5842 130.050018310547 172159.390625 22.81
5843 131.053527832031 22450.779296875 2.97
5844 134.996307373047 3666.89208984375 0.49
5845 136.075721740723 754809.5625 100
5846 137.060455322266 3380.46362304688 0.45
5847 137.079238891602 73919.7890625 9.79
5848 147.043998718262 116102.9453125 15.38
5849 147.076248168945 30451.986328125 4.03
5850 148.079696655273 18641.900390625 2.47
5851 153.065795898438 16919.931640625 2.24
5852 155.041900634766 2950.26489257812 0.39
5853 165.040451049805 6191.5 0.82
5854 165.054618835449 464759.328125 61.57
5855 173.486709594727 3112.88696289062 0.41
5856 176.294235229492 3482.40258789062 0.46
5857 182.081199645996 293733.625 38.91
5858 202.086235046387 92862.9609375 12.3
5859 208.10578918457 6299.55322265625 0.83
5860 212.064117431641 20118.21875 2.67
5861 212.546920776367 3294.35961914062 0.44
5862 215.030548095703 2844.96044921875 0.38
5863 219.112503051758 3053.4462890625 0.4
5864 220.097061157227 4142.263671875 0.55
5865 225.296691894531 3369.232421875 0.45
5866 246.04460144043 4092.14892578125 0.54
5867 247.107719421387 105158.956542969 13.93
5868 248.091094970703 87041.5234375 11.53
5869 266.758697509766 3608.98876953125 0.48
5870 293.114105224609 29779.12890625 3.95
5871 294.096649169922 58689.56640625 7.78
5872 311.13134765625 28442.384765625 3.77
5873 311.138702392578 3576.6796875 0.47
5874 313.788848876953 3409.77734375 0.45
5875 320.026641845703 3267.57104492188 0.43
5876
5877 RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:1 2939 RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:1
5878 MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203 2940 MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203
5879 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 2941 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
5880 XCMS groupid (grpid): 397 2942 XCMS groupid (grpid): 397
5881 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 2943 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
5882 PK$NUM_PEAK: 12 2944 PK$NUM_PEAK: 12
5883 PK$PEAK: m/z int. rel.int. 2945 PK$PEAK: m/z int. rel.int.
5884 101.695213317871 3385.59912109375 42.51 2946 101.695213317871 3385.59912109375 42.51
5885 123.04426574707 3538.955078125 44.44 2947 123.04426574707 3538.955078125 44.44
5886 126.253456115723 3662.13037109375 45.98 2948 126.253456115723 3662.13037109375 45.98
5892 190.214126586914 3634.75854492188 45.64 2954 190.214126586914 3634.75854492188 45.64
5893 275.897308349609 4505.84912109375 56.58 2955 275.897308349609 4505.84912109375 56.58
5894 313.157958984375 4618.80029296875 58 2956 313.157958984375 4618.80029296875 58
5895 324.759063720703 3623.89794921875 45.5 2957 324.759063720703 3623.89794921875 45.5
5896 2958
5897 RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:1
5898 MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203
5899 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
5900 XCMS groupid (grpid): 397
5901 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
5902 PK$NUM_PEAK: 12
5903 PK$PEAK: m/z int. rel.int.
5904 101.695213317871 3385.59912109375 42.51
5905 123.04426574707 3538.955078125 44.44
5906 126.253456115723 3662.13037109375 45.98
5907 136.07536315918 5355.38623046875 67.25
5908 145.595932006836 3384.28491210938 42.5
5909 165.05485534668 7963.8818359375 100
5910 182.080932617188 4217.93798828125 52.96
5911 183.308929443359 3979.28833007812 49.97
5912 190.214126586914 3634.75854492188 45.64
5913 275.897308349609 4505.84912109375 56.58
5914 313.157958984375 4618.80029296875 58
5915 324.759063720703 3623.89794921875 45.5
5916
5917 RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:2 2959 RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:2
5918 MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203 2960 MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203
5919 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 2961 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
5920 XCMS groupid (grpid): 397 2962 XCMS groupid (grpid): 397
5921 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 2963 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
5922 PK$NUM_PEAK: 11 2964 PK$NUM_PEAK: 11
5923 PK$PEAK: m/z int. rel.int. 2965 PK$PEAK: m/z int. rel.int.
5924 101.525428771973 4244.95068359375 26.63 2966 101.525428771973 4244.95068359375 26.63
5925 119.048828125 4152.005859375 26.04 2967 119.048828125 4152.005859375 26.04
5926 123.043998718262 4032.08984375 25.29 2968 123.043998718262 4032.08984375 25.29
5931 165.054809570312 15942.01171875 100 2973 165.054809570312 15942.01171875 100
5932 285.324310302734 4988.541015625 31.29 2974 285.324310302734 4988.541015625 31.29
5933 313.157501220703 6084.83349609375 38.17 2975 313.157501220703 6084.83349609375 38.17
5934 329.386474609375 3902.72241210938 24.48 2976 329.386474609375 3902.72241210938 24.48
5935 2977
5936 RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:2
5937 MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203
5938 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
5939 XCMS groupid (grpid): 397
5940 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
5941 PK$NUM_PEAK: 11
5942 PK$PEAK: m/z int. rel.int.
5943 101.525428771973 4244.95068359375 26.63
5944 119.048828125 4152.005859375 26.04
5945 123.043998718262 4032.08984375 25.29
5946 124.907073974609 4038.091796875 25.33
5947 130.359146118164 3944.45581054688 24.74
5948 136.075454711914 9064.216796875 56.86
5949 150.716735839844 4027.36254882812 25.26
5950 165.054809570312 15942.01171875 100
5951 285.324310302734 4988.541015625 31.29
5952 313.157501220703 6084.83349609375 38.17
5953 329.386474609375 3902.72241210938 24.48
5954
5955 RECORD_TITLE: MZ:317.1788 | RT:69.2 | grpid:407 | file:2 2978 RECORD_TITLE: MZ:317.1788 | RT:69.2 | grpid:407 | file:2
5956 MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594 2979 MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594
5957 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026 2980 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026
5958 XCMS groupid (grpid): 407 2981 XCMS groupid (grpid): 407
5959 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 2982 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
5960 PK$NUM_PEAK: 59 2983 PK$NUM_PEAK: 59
5961 PK$PEAK: m/z int. rel.int. 2984 PK$PEAK: m/z int. rel.int.
5962 100.000617980957 2764.93823242188 1.39 2985 100.000617980957 2764.93823242188 1.39
5963 101.071342468262 52776.33203125 26.46 2986 101.071342468262 52776.33203125 26.46
5964 110.060340881348 24591.759765625 12.33 2987 110.060340881348 24591.759765625 12.33
6017 255.133773803711 6747.7666015625 3.38 3040 255.133773803711 6747.7666015625 3.38
6018 272.159423828125 10641.6845703125 5.33 3041 272.159423828125 10641.6845703125 5.33
6019 299.171508789062 68947.8515625 34.56 3042 299.171508789062 68947.8515625 34.56
6020 317.116455078125 4209.64306640625 2.11 3043 317.116455078125 4209.64306640625 2.11
6021 3044
6022 RECORD_TITLE: MZ:317.1788 | RT:69.2 | grpid:407 | file:2
6023 MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594
6024 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026
6025 XCMS groupid (grpid): 407
6026 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
6027 PK$NUM_PEAK: 59
6028 PK$PEAK: m/z int. rel.int.
6029 100.000617980957 2764.93823242188 1.39
6030 101.071342468262 52776.33203125 26.46
6031 110.060340881348 24591.759765625 12.33
6032 111.924682617188 2987.87060546875 1.5
6033 113.071136474609 3521.54345703125 1.77
6034 113.107749938965 4745.8115234375 2.38
6035 116.03458404541 7157.07080078125 3.59
6036 118.086532592773 152523.0625 76.46
6037 124.039489746094 95420.796875 47.83
6038 124.0751953125 5830.203125 2.92
6039 125.355590820312 2952.05908203125 1.48
6040 127.08674621582 14919.6650390625 7.48
6041 129.065933227539 16939.873046875 8.49
6042 129.102073669434 5174.90893554688 2.59
6043 129.56950378418 3229.58862304688 1.62
6044 131.118225097656 17803.7077636719 8.92
6045 133.050811767578 7192.8984375 3.61
6046 133.060806274414 179811.671875 90.14
6047 138.091178894043 11768.0251464844 5.9
6048 141.065505981445 5540.62353515625 2.78
6049 141.102127075195 18097.263671875 9.07
6050 141.112274169922 3000.49243164062 1.5
6051 143.117965698242 4690.75146484375 2.35
6052 145.060546875 39804.20703125 19.95
6053 154.09748840332 199481.4375 100
6054 154.110397338867 6653.892578125 3.34
6055 155.015762329102 4930.830078125 2.47
6056 155.081466674805 134560.96875 67.46
6057 155.117683410645 9135.45166015625 4.58
6058 155.152099609375 3026.45239257812 1.52
6059 157.133438110352 94024.890625 47.13
6060 158.092193603516 6244.7109375 3.13
6061 169.060424804688 5067.861328125 2.54
6062 170.044631958008 96956.9140625 48.6
6063 172.10791015625 36266.9609375 18.18
6064 178.415512084961 2798.56494140625 1.4
6065 182.092483520508 98820.796875 49.54
6066 182.128387451172 56813.08203125 28.48
6067 183.076568603516 32172.50390625 16.13
6068 183.112602233887 49895.705078125 25.01
6069 185.128265380859 24880.546875 12.47
6070 186.08716583252 24211.0078125 12.14
6071 187.071311950684 88360.20703125 44.29
6072 189.123641967773 17734.556640625 8.89
6073 196.948913574219 2996.55834960938 1.5
6074 200.103057861328 19847.759765625 9.95
6075 200.139114379883 16344.5825195312 8.19
6076 201.124221801758 4613.8994140625 2.31
6077 204.097801208496 76574.49609375 38.39
6078 208.096878051758 5119.6318359375 2.57
6079 210.124572753906 14695.6591796875 7.37
6080 211.107757568359 18789.5859375 9.42
6081 225.123199462891 4797.7587890625 2.41
6082 228.134841918945 26519.537109375 13.29
6083 245.35807800293 3679.95971679688 1.84
6084 255.133773803711 6747.7666015625 3.38
6085 272.159423828125 10641.6845703125 5.33
6086 299.171508789062 68947.8515625 34.56
6087 317.116455078125 4209.64306640625 2.11
6088
6089 RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:1 3045 RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:1
6090 MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627 3046 MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627
6091 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 3047 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
6092 XCMS groupid (grpid): 415 3048 XCMS groupid (grpid): 415
6093 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 3049 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
6094 PK$NUM_PEAK: 57 3050 PK$NUM_PEAK: 57
6095 PK$PEAK: m/z int. rel.int. 3051 PK$PEAK: m/z int. rel.int.
6096 101.07137298584 142424.026367188 20.63 3052 101.07137298584 142424.026367188 20.63
6097 101.206703186035 3570.3681640625 0.52 3053 101.206703186035 3570.3681640625 0.52
6098 102.055252075195 27374.044921875 3.96 3054 102.055252075195 27374.044921875 3.96
6149 304.179077148438 2929.642578125 0.42 3105 304.179077148438 2929.642578125 0.42
6150 307.448608398438 2918.53735351562 0.42 3106 307.448608398438 2918.53735351562 0.42
6151 320.157135009766 5962.02001953125 0.86 3107 320.157135009766 5962.02001953125 0.86
6152 343.174377441406 4363.37353515625 0.63 3108 343.174377441406 4363.37353515625 0.63
6153 3109
6154 RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:1
6155 MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627
6156 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
6157 XCMS groupid (grpid): 415
6158 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
6159 PK$NUM_PEAK: 57
6160 PK$PEAK: m/z int. rel.int.
6161 101.07137298584 142424.026367188 20.63
6162 101.206703186035 3570.3681640625 0.52
6163 102.055252075195 27374.044921875 3.96
6164 108.080657958984 4892.19140625 0.71
6165 110.071418762207 3555.12036132812 0.51
6166 110.096794128418 54158.46875 7.84
6167 110.366577148438 3414.05200195312 0.49
6168 112.07600402832 36202.1142578125 5.24
6169 112.1123046875 27374.921875 3.96
6170 113.071319580078 5805.10498046875 0.84
6171 118.08650970459 23935.267578125 3.47
6172 120.065795898438 58136.41796875 8.42
6173 122.827262878418 3484.9326171875 0.5
6174 128.107086181641 210197.671875 30.44
6175 129.102355957031 82072.0234375 11.89
6176 130.049896240234 16937.451171875 2.45
6177 130.086380004883 199416.578125 28.88
6178 138.091171264648 7357.27392578125 1.07
6179 140.070541381836 5268.96630859375 0.76
6180 141.065765380859 4294.599609375 0.62
6181 142.122650146484 7350.7763671875 1.06
6182 144.101974487305 3663.02099609375 0.53
6183 145.727447509766 2849.14697265625 0.41
6184 155.117385864258 29359.177734375 4.25
6185 155.1181640625 6593.67626953125 0.95
6186 155.306137084961 2754.38598632812 0.4
6187 156.077651977539 3957.36669921875 0.57
6188 157.097229003906 26848.1309814453 3.89
6189 159.076278686523 6903.923828125 1
6190 165.269470214844 2941.64770507812 0.43
6191 173.128372192383 690476.158203125 100
6192 175.107727050781 91529.421875 13.26
6193 183.112777709961 4876.37744140625 0.71
6194 185.092567443848 10005.0098876953 1.45
6195 187.14387512207 13825.490234375 2
6196 189.085006713867 4207.75341796875 0.61
6197 196.677001953125 3836.27905273438 0.56
6198 201.123428344727 73593.9106445312 10.66
6199 201.141998291016 4870.205078125 0.71
6200 203.102630615234 43762.265625 6.34
6201 206.069625854492 3313.53002929688 0.48
6202 207.098205566406 13862.3974609375 2.01
6203 212.083724975586 2866.78637695312 0.42
6204 219.133544921875 27715.28515625 4.01
6205 221.113983154297 5093.689453125 0.74
6206 224.081085205078 4853.96435546875 0.7
6207 229.116897583008 2883.51318359375 0.42
6208 237.601058959961 2892.41748046875 0.42
6209 241.118682861328 6213.60546875 0.9
6210 258.146148681641 25527.23828125 3.7
6211 259.129089355469 6648.86767578125 0.96
6212 263.309234619141 3296.20361328125 0.48
6213 302.170257568359 15380.2099609375 2.23
6214 304.179077148438 2929.642578125 0.42
6215 307.448608398438 2918.53735351562 0.42
6216 320.157135009766 5962.02001953125 0.86
6217 343.174377441406 4363.37353515625 0.63
6218
6219 RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:2 3110 RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:2
6220 MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627 3111 MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627
6221 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 3112 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
6222 XCMS groupid (grpid): 415 3113 XCMS groupid (grpid): 415
6223 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 3114 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
6224 PK$NUM_PEAK: 54 3115 PK$NUM_PEAK: 54
6225 PK$PEAK: m/z int. rel.int. 3116 PK$PEAK: m/z int. rel.int.
6226 100.63224029541 2963.869140625 0.38 3117 100.63224029541 2963.869140625 0.38
6227 101.071418762207 155925.477294922 19.93 3118 101.071418762207 155925.477294922 19.93
6228 102.055290222168 22224.041015625 2.84 3119 102.055290222168 22224.041015625 2.84
6276 279.226867675781 3227.61767578125 0.41 3167 279.226867675781 3227.61767578125 0.41
6277 291.824340820312 2872.27758789062 0.37 3168 291.824340820312 2872.27758789062 0.37
6278 302.171600341797 14686.783203125 1.88 3169 302.171600341797 14686.783203125 1.88
6279 342.055236816406 3642.53344726562 0.47 3170 342.055236816406 3642.53344726562 0.47
6280 3171
6281 RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:2
6282 MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627
6283 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
6284 XCMS groupid (grpid): 415
6285 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
6286 PK$NUM_PEAK: 54
6287 PK$PEAK: m/z int. rel.int.
6288 100.63224029541 2963.869140625 0.38
6289 101.071418762207 155925.477294922 19.93
6290 102.055290222168 22224.041015625 2.84
6291 108.081634521484 10953.9453125 1.4
6292 110.07160949707 5812.294921875 0.74
6293 110.096832275391 50952.4140625 6.51
6294 112.075973510742 33902.9326171875 4.33
6295 112.112701416016 25964.544921875 3.32
6296 112.67554473877 3376.37451171875 0.43
6297 113.071075439453 3899.54760742188 0.5
6298 118.086494445801 18225.576171875 2.33
6299 120.065811157227 55594.7109375 7.11
6300 128.10710144043 230023.0625 29.4
6301 128.354934692383 3170.56494140625 0.41
6302 129.102340698242 105016.234375 13.42
6303 130.050064086914 9219.92553710938 1.18
6304 130.086288452148 215253.265625 27.51
6305 131.081161499023 3706.05786132812 0.47
6306 136.075912475586 3415.15625 0.44
6307 138.090942382812 13147.5576171875 1.68
6308 141.066040039062 5142.6689453125 0.66
6309 142.122909545898 6801.337890625 0.87
6310 144.102233886719 3282.51245117188 0.42
6311 146.079727172852 3270.75537109375 0.42
6312 155.116928100586 3101.03540039062 0.4
6313 155.118057250977 32112.998046875 4.1
6314 156.076416015625 4794.39697265625 0.61
6315 156.100448608398 3721.38208007812 0.48
6316 157.097007751465 24775.6148681641 3.17
6317 159.07682800293 12444.0556640625 1.59
6318 169.59992980957 2906.36572265625 0.37
6319 171.077926635742 3279.56762695312 0.42
6320 173.128379821777 782328.752929688 100
6321 175.107559204102 105894.828125 13.54
6322 183.112289428711 5501.28271484375 0.7
6323 185.092109680176 7670.46264648438 0.98
6324 185.542449951172 2855.73461914062 0.37
6325 185.871612548828 3396.39013671875 0.43
6326 187.072006225586 5646.04931640625 0.72
6327 187.14453125 13237.7275390625 1.69
6328 201.123558044434 90016.916015625 11.51
6329 203.103271484375 37406.94921875 4.78
6330 206.911346435547 3781.48364257812 0.48
6331 207.097763061523 12926.41796875 1.65
6332 219.134170532227 27957.478515625 3.57
6333 224.080871582031 4288.7607421875 0.55
6334 258.145782470703 27850.513671875 3.56
6335 259.127563476562 6199.59521484375 0.79
6336 265.652374267578 3211.76806640625 0.41
6337 276.698638916016 3204.525390625 0.41
6338 279.226867675781 3227.61767578125 0.41
6339 291.824340820312 2872.27758789062 0.37
6340 302.171600341797 14686.783203125 1.88
6341 342.055236816406 3642.53344726562 0.47
6342
6343 RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:1 3172 RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:1
6344 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119 3173 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119
6345 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 3174 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
6346 XCMS groupid (grpid): 423 3175 XCMS groupid (grpid): 423
6347 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 3176 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
6348 PK$NUM_PEAK: 4 3177 PK$NUM_PEAK: 4
6349 PK$PEAK: m/z int. rel.int. 3178 PK$PEAK: m/z int. rel.int.
6350 129.365707397461 3141.83325195312 52.63 3179 129.365707397461 3141.83325195312 52.63
6351 155.72932434082 2785.9228515625 46.67 3180 155.72932434082 2785.9228515625 46.67
6352 190.997634887695 3309.103515625 55.44 3181 190.997634887695 3309.103515625 55.44
6353 323.039398193359 5969.2158203125 100 3182 323.039398193359 5969.2158203125 100
6354 3183
6355 RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:1
6356 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119
6357 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
6358 XCMS groupid (grpid): 423
6359 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
6360 PK$NUM_PEAK: 4
6361 PK$PEAK: m/z int. rel.int.
6362 129.365707397461 3141.83325195312 52.63
6363 155.72932434082 2785.9228515625 46.67
6364 190.997634887695 3309.103515625 55.44
6365 323.039398193359 5969.2158203125 100
6366
6367 RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:2 3184 RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:2
6368 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119 3185 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119
6369 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 3186 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
6370 XCMS groupid (grpid): 423 3187 XCMS groupid (grpid): 423
6371 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 3188 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
6372 PK$NUM_PEAK: 16 3189 PK$NUM_PEAK: 16
6373 PK$PEAK: m/z int. rel.int. 3190 PK$PEAK: m/z int. rel.int.
6374 106.13370513916 3051.279296875 23.05 3191 106.13370513916 3051.279296875 23.05
6375 128.50553894043 3386.35693359375 25.58 3192 128.50553894043 3386.35693359375 25.58
6376 137.635299682617 2781.98217773438 21.02 3193 137.635299682617 2781.98217773438 21.02
6386 305.012542724609 5284.28857421875 39.92 3203 305.012542724609 5284.28857421875 39.92
6387 323.039276123047 13236.58203125 100 3204 323.039276123047 13236.58203125 100
6388 344.520050048828 3327.75537109375 25.14 3205 344.520050048828 3327.75537109375 25.14
6389 348.558624267578 3066.99365234375 23.17 3206 348.558624267578 3066.99365234375 23.17
6390 3207
6391 RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:2
6392 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119
6393 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
6394 XCMS groupid (grpid): 423
6395 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
6396 PK$NUM_PEAK: 16
6397 PK$PEAK: m/z int. rel.int.
6398 106.13370513916 3051.279296875 23.05
6399 128.50553894043 3386.35693359375 25.58
6400 137.635299682617 2781.98217773438 21.02
6401 144.017776489258 2624.34545898438 19.83
6402 153.065856933594 2935.0458984375 22.17
6403 174.750671386719 2664.54467773438 20.13
6404 179.621505737305 2628.43286132812 19.86
6405 190.996322631836 6637.37841796875 50.14
6406 211.282440185547 2709.78198242188 20.47
6407 212.091339111328 2775.75756835938 20.97
6408 222.567947387695 2769.4775390625 20.92
6409 256.982543945312 3841.45336914062 29.02
6410 305.012542724609 5284.28857421875 39.92
6411 323.039276123047 13236.58203125 100
6412 344.520050048828 3327.75537109375 25.14
6413 348.558624267578 3066.99365234375 23.17
6414
6415 RECORD_TITLE: MZ:326.1474 | RT:97.7 | grpid:429 | file:2 3208 RECORD_TITLE: MZ:326.1474 | RT:97.7 | grpid:429 | file:2
6416 MS$FOCUSED_ION: PRECURSOR_M/Z 326.147406045903 3209 MS$FOCUSED_ION: PRECURSOR_M/Z 326.147406045903
6417 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058 3210 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058
6418 XCMS groupid (grpid): 429 3211 XCMS groupid (grpid): 429
6419 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 3212 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
6420 PK$NUM_PEAK: 8 3213 PK$NUM_PEAK: 8
6421 PK$PEAK: m/z int. rel.int. 3214 PK$PEAK: m/z int. rel.int.
6422 110.071594238281 18136.025390625 100 3215 110.071594238281 18136.025390625 100
6423 111.771446228027 2785.8037109375 15.36 3216 111.771446228027 2785.8037109375 15.36
6424 117.990272521973 2784.25244140625 15.35 3217 117.990272521973 2784.25244140625 15.35
6426 165.825180053711 2898.11499023438 15.98 3219 165.825180053711 2898.11499023438 15.98
6427 202.852157592773 3820.03295898438 21.06 3220 202.852157592773 3820.03295898438 21.06
6428 255.132080078125 4374.06005859375 24.12 3221 255.132080078125 4374.06005859375 24.12
6429 309.125244140625 6484.82861328125 35.76 3222 309.125244140625 6484.82861328125 35.76
6430 3223
6431 RECORD_TITLE: MZ:326.1474 | RT:97.7 | grpid:429 | file:2
6432 MS$FOCUSED_ION: PRECURSOR_M/Z 326.147406045903
6433 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058
6434 XCMS groupid (grpid): 429
6435 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
6436 PK$NUM_PEAK: 8
6437 PK$PEAK: m/z int. rel.int.
6438 110.071594238281 18136.025390625 100
6439 111.771446228027 2785.8037109375 15.36
6440 117.990272521973 2784.25244140625 15.35
6441 156.076690673828 14272.5439453125 78.7
6442 165.825180053711 2898.11499023438 15.98
6443 202.852157592773 3820.03295898438 21.06
6444 255.132080078125 4374.06005859375 24.12
6445 309.125244140625 6484.82861328125 35.76
6446
6447 RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:1 3224 RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:1
6448 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007 3225 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007
6449 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288 3226 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
6450 XCMS groupid (grpid): 443 3227 XCMS groupid (grpid): 443
6451 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 3228 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
6452 PK$NUM_PEAK: 6 3229 PK$NUM_PEAK: 6
6453 PK$PEAK: m/z int. rel.int. 3230 PK$PEAK: m/z int. rel.int.
6454 102.05542755127 26123.17578125 43.2 3231 102.05542755127 26123.17578125 43.2
6455 109.076393127441 4476.58837890625 7.4 3232 109.076393127441 4476.58837890625 7.4
6456 157.133689880371 51649.9677734375 85.42 3233 157.133689880371 51649.9677734375 85.42
6457 201.086990356445 60467.7214355469 100 3234 201.086990356445 60467.7214355469 100
6458 219.097457885742 39047.7158203125 64.58 3235 219.097457885742 39047.7158203125 64.58
6459 233.113204956055 43104.4912109375 71.29 3236 233.113204956055 43104.4912109375 71.29
6460 3237
6461 RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:1
6462 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007
6463 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
6464 XCMS groupid (grpid): 443
6465 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
6466 PK$NUM_PEAK: 6
6467 PK$PEAK: m/z int. rel.int.
6468 102.05542755127 26123.17578125 43.2
6469 109.076393127441 4476.58837890625 7.4
6470 157.133689880371 51649.9677734375 85.42
6471 201.086990356445 60467.7214355469 100
6472 219.097457885742 39047.7158203125 64.58
6473 233.113204956055 43104.4912109375 71.29
6474
6475 RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:2 3238 RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:2
6476 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007 3239 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007
6477 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288 3240 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
6478 XCMS groupid (grpid): 443 3241 XCMS groupid (grpid): 443
6479 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 3242 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
6480 PK$NUM_PEAK: 4 3243 PK$NUM_PEAK: 4
6481 PK$PEAK: m/z int. rel.int. 3244 PK$PEAK: m/z int. rel.int.
6482 102.055435180664 27922.4780273438 36.54 3245 102.055435180664 27922.4780273438 36.54
6483 130.049758911133 24178.3735351562 31.64 3246 130.049758911133 24178.3735351562 31.64
6484 157.133659362793 76408.0869140625 100 3247 157.133659362793 76408.0869140625 100
6485 233.113571166992 44630.1259765625 58.41 3248 233.113571166992 44630.1259765625 58.41
6486 3249
6487 RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:2
6488 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007
6489 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
6490 XCMS groupid (grpid): 443
6491 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
6492 PK$NUM_PEAK: 4
6493 PK$PEAK: m/z int. rel.int.
6494 102.055435180664 27922.4780273438 36.54
6495 130.049758911133 24178.3735351562 31.64
6496 157.133659362793 76408.0869140625 100
6497 233.113571166992 44630.1259765625 58.41
6498
6499 RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:1 3250 RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:1
6500 MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283 3251 MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283
6501 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708 3252 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
6502 XCMS groupid (grpid): 450 3253 XCMS groupid (grpid): 450
6503 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 3254 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
6504 PK$NUM_PEAK: 40 3255 PK$NUM_PEAK: 40
6505 PK$PEAK: m/z int. rel.int. 3256 PK$PEAK: m/z int. rel.int.
6506 102.055374145508 34924.125 11.94 3257 102.055374145508 34924.125 11.94
6507 105.638916015625 2670.29809570312 0.91 3258 105.638916015625 2670.29809570312 0.91
6508 115.054656982422 6235.50390625 2.13 3259 115.054656982422 6235.50390625 2.13
6542 319.119873046875 3982.1943359375 1.36 3293 319.119873046875 3982.1943359375 1.36
6543 326.211242675781 3113.96240234375 1.06 3294 326.211242675781 3113.96240234375 1.06
6544 341.972106933594 3192.58032226562 1.09 3295 341.972106933594 3192.58032226562 1.09
6545 347.064605712891 3606.46557617188 1.23 3296 347.064605712891 3606.46557617188 1.23
6546 3297
6547 RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:1
6548 MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283
6549 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
6550 XCMS groupid (grpid): 450
6551 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
6552 PK$NUM_PEAK: 40
6553 PK$PEAK: m/z int. rel.int.
6554 102.055374145508 34924.125 11.94
6555 105.638916015625 2670.29809570312 0.91
6556 115.054656982422 6235.50390625 2.13
6557 117.057525634766 7535.74072265625 2.58
6558 117.070014953613 3981.421875 1.36
6559 118.06526184082 3313.49340820312 1.13
6560 130.050109863281 5298.71533203125 1.81
6561 130.065170288086 154406.5 52.78
6562 130.162689208984 3056.7685546875 1.04
6563 132.071838378906 3012.13842773438 1.03
6564 132.081115722656 124344.254394531 42.51
6565 132.654556274414 3404.462890625 1.16
6566 142.065338134766 21583.1640625 7.38
6567 144.081016540527 114671.080444336 39.2
6568 146.03205871582 3363.439453125 1.15
6569 148.061050415039 5300.45068359375 1.81
6570 159.091682434082 292531.884277344 100
6571 160.075546264648 34526.1875 11.8
6572 160.095016479492 10559.4853515625 3.61
6573 161.097595214844 4805.8994140625 1.64
6574 170.059982299805 211147.203125 72.18
6575 170.158843994141 3004.7626953125 1.03
6576 172.07551574707 4901.2236328125 1.68
6577 182.887130737305 3075.35620117188 1.05
6578 185.055389404297 3717.88793945312 1.27
6579 187.143936157227 3376.67846679688 1.15
6580 188.070907592773 6617.0166015625 2.26
6581 194.829803466797 3063.95654296875 1.05
6582 200.221343994141 3180.76538085938 1.09
6583 237.655975341797 2828.33325195312 0.97
6584 271.107147216797 3924.17333984375 1.34
6585 278.594848632812 3003.77319335938 1.03
6586 290.107299804688 6318.23876953125 2.16
6587 292.225799560547 2910.02954101562 0.99
6588 299.102294921875 15727.2548828125 5.38
6589 317.113159179688 89027.9609375 30.43
6590 319.119873046875 3982.1943359375 1.36
6591 326.211242675781 3113.96240234375 1.06
6592 341.972106933594 3192.58032226562 1.09
6593 347.064605712891 3606.46557617188 1.23
6594
6595 RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:2 3298 RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:2
6596 MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283 3299 MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283
6597 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708 3300 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
6598 XCMS groupid (grpid): 450 3301 XCMS groupid (grpid): 450
6599 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 3302 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
6600 PK$NUM_PEAK: 30 3303 PK$NUM_PEAK: 30
6601 PK$PEAK: m/z int. rel.int. 3304 PK$PEAK: m/z int. rel.int.
6602 102.039459228516 3126.5771484375 1.66 3305 102.039459228516 3126.5771484375 1.66
6603 102.05541229248 22925.572265625 12.18 3306 102.05541229248 22925.572265625 12.18
6604 115.054595947266 4878.6552734375 2.59 3307 115.054595947266 4878.6552734375 2.59
6628 290.108581542969 7415.12744140625 3.94 3331 290.108581542969 7415.12744140625 3.94
6629 299.102355957031 15771.7763671875 8.38 3332 299.102355957031 15771.7763671875 8.38
6630 317.112731933594 53765.765625 28.57 3333 317.112731933594 53765.765625 28.57
6631 331.68310546875 3073.66259765625 1.63 3334 331.68310546875 3073.66259765625 1.63
6632 3335
6633 RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:2
6634 MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283
6635 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
6636 XCMS groupid (grpid): 450
6637 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
6638 PK$NUM_PEAK: 30
6639 PK$PEAK: m/z int. rel.int.
6640 102.039459228516 3126.5771484375 1.66
6641 102.05541229248 22925.572265625 12.18
6642 115.054595947266 4878.6552734375 2.59
6643 117.05744934082 4621.91650390625 2.46
6644 130.050003051758 4437.884765625 2.36
6645 130.065055847168 50121.8770751953 26.63
6646 132.080993652344 80571.0190429688 42.81
6647 134.146469116211 3342.78857421875 1.78
6648 142.065338134766 25176.822265625 13.38
6649 142.121871948242 2997.10668945312 1.59
6650 144.080917358398 76872.9123535156 40.85
6651 156.029846191406 3091.78295898438 1.64
6652 159.091720581055 188204.9296875 100
6653 160.075439453125 19693.373046875 10.46
6654 160.094833374023 12418.2783203125 6.6
6655 170.059867858887 65065.7559814453 34.57
6656 171.062759399414 3257.57153320312 1.73
6657 175.081741333008 3287.94970703125 1.75
6658 185.056060791016 4413.828125 2.35
6659 187.143753051758 3404.30590820312 1.81
6660 188.07096862793 4698.71533203125 2.5
6661 211.62971496582 2979.23071289062 1.58
6662 237.822662353516 3933.26025390625 2.09
6663 243.971221923828 3058.2705078125 1.62
6664 267.561004638672 3180.29345703125 1.69
6665 275.105682373047 4434.3291015625 2.36
6666 290.108581542969 7415.12744140625 3.94
6667 299.102355957031 15771.7763671875 8.38
6668 317.112731933594 53765.765625 28.57
6669 331.68310546875 3073.66259765625 1.63
6670
6671 RECORD_TITLE: MZ:335.0717 | RT:37.1 | grpid:451 | file:1 3336 RECORD_TITLE: MZ:335.0717 | RT:37.1 | grpid:451 | file:1
6672 MS$FOCUSED_ION: PRECURSOR_M/Z 335.071702758472 3337 MS$FOCUSED_ION: PRECURSOR_M/Z 335.071702758472
6673 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878 3338 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878
6674 XCMS groupid (grpid): 451 3339 XCMS groupid (grpid): 451
6675 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 3340 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
6676 PK$NUM_PEAK: 23 3341 PK$NUM_PEAK: 23
6677 PK$PEAK: m/z int. rel.int. 3342 PK$PEAK: m/z int. rel.int.
6678 109.028854370117 77211.3671875 100 3343 109.028854370117 77211.3671875 100
6679 112.417579650879 2861.51879882812 3.71 3344 112.417579650879 2861.51879882812 3.71
6680 116.994819641113 14928.2919921875 19.33 3345 116.994819641113 14928.2919921875 19.33
6697 273.154998779297 3246.16064453125 4.2 3362 273.154998779297 3246.16064453125 4.2
6698 276.924835205078 5296.65771484375 6.86 3363 276.924835205078 5296.65771484375 6.86
6699 316.950531005859 7445.36279296875 9.64 3364 316.950531005859 7445.36279296875 9.64
6700 335.071899414062 3603.01391601562 4.67 3365 335.071899414062 3603.01391601562 4.67
6701 3366
6702 RECORD_TITLE: MZ:335.0717 | RT:37.1 | grpid:451 | file:1
6703 MS$FOCUSED_ION: PRECURSOR_M/Z 335.071702758472
6704 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878
6705 XCMS groupid (grpid): 451
6706 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
6707 PK$NUM_PEAK: 23
6708 PK$PEAK: m/z int. rel.int.
6709 109.028854370117 77211.3671875 100
6710 112.417579650879 2861.51879882812 3.71
6711 116.994819641113 14928.2919921875 19.33
6712 120.833572387695 2670.53662109375 3.46
6713 124.93717956543 4491.90380859375 5.82
6714 127.038955688477 18605.169921875 24.1
6715 140.010711669922 17025.10546875 22.05
6716 142.948211669922 6705.46044921875 8.68
6717 145.049789428711 6557.4921875 8.49
6718 162.45671081543 3080.2978515625 3.99
6719 163.060287475586 22311.455078125 28.9
6720 164.930374145508 42782.25390625 55.41
6721 173.020812988281 63736.734375 82.55
6722 178.944793701172 22036.150390625 28.54
6723 215.009567260742 14709.431640625 19.05
6724 218.967132568359 51529.28515625 66.74
6725 236.957992553711 29484.544921875 38.19
6726 244.980163574219 4468.62158203125 5.79
6727 261.036590576172 47865.4765625 61.99
6728 273.154998779297 3246.16064453125 4.2
6729 276.924835205078 5296.65771484375 6.86
6730 316.950531005859 7445.36279296875 9.64
6731 335.071899414062 3603.01391601562 4.67
6732
6733 RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:1 3367 RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:1
6734 MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949 3368 MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949
6735 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046 3369 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
6736 XCMS groupid (grpid): 479 3370 XCMS groupid (grpid): 479
6737 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 3371 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
6738 PK$NUM_PEAK: 36 3372 PK$NUM_PEAK: 36
6739 PK$PEAK: m/z int. rel.int. 3373 PK$PEAK: m/z int. rel.int.
6740 101.071441650391 38855.85546875 15.57 3374 101.071441650391 38855.85546875 15.57
6741 102.055362701416 15487.4990234375 6.2 3375 102.055362701416 15487.4990234375 6.2
6742 106.050285339355 66337.3125 26.57 3376 106.050285339355 66337.3125 26.57
6772 234.108215332031 17959.0493164062 7.19 3406 234.108215332031 17959.0493164062 7.19
6773 242.15062713623 17147.7495117188 6.87 3407 242.15062713623 17147.7495117188 6.87
6774 329.181610107422 16518.06640625 6.62 3408 329.181610107422 16518.06640625 6.62
6775 347.136184692383 4085.76953125 1.64 3409 347.136184692383 4085.76953125 1.64
6776 3410
6777 RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:1
6778 MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949
6779 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
6780 XCMS groupid (grpid): 479
6781 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
6782 PK$NUM_PEAK: 36
6783 PK$PEAK: m/z int. rel.int.
6784 101.071441650391 38855.85546875 15.57
6785 102.055362701416 15487.4990234375 6.2
6786 106.050285339355 66337.3125 26.57
6787 120.065902709961 29009.529296875 11.62
6788 129.066116333008 60496.7890625 24.23
6789 129.102470397949 10048.8530273438 4.03
6790 130.050033569336 20780.3076171875 8.32
6791 131.117866516113 46905.7756347656 18.79
6792 133.060775756836 12427.3515625 4.98
6793 136.061645507812 90744.3984375 36.35
6794 138.091415405273 14158.41796875 5.67
6795 147.076156616211 5174.88916015625 2.07
6796 154.049865722656 16886.4985351562 6.76
6797 157.061103820801 11410.8273925781 4.57
6798 169.133522033691 34432.833984375 13.79
6799 171.075454711914 14816.5717773438 5.94
6800 173.128326416016 10818.0096435547 4.33
6801 183.113021850586 27507.544921875 11.02
6802 187.144248962402 44250.6684570312 17.73
6803 196.144470214844 249633.48046875 100
6804 197.128448486328 104142.390625 41.72
6805 199.071197509766 12615.224609375 5.05
6806 200.05534362793 19542.0102539062 7.83
6807 200.139198303223 16877.7907714844 6.76
6808 211.107528686523 22957.8161621094 9.2
6809 214.154998779297 81418.5380859375 32.62
6810 216.097595214844 94867.9609375 38
6811 217.081878662109 45287.48046875 18.14
6812 224.139167785645 42035.3784179688 16.84
6813 225.123306274414 20626.63671875 8.26
6814 228.134223937988 7684.0546875 3.08
6815 230.113746643066 16533.8125 6.62
6816 234.108215332031 17959.0493164062 7.19
6817 242.15062713623 17147.7495117188 6.87
6818 329.181610107422 16518.06640625 6.62
6819 347.136184692383 4085.76953125 1.64
6820
6821 RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:2 3411 RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:2
6822 MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949 3412 MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949
6823 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046 3413 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
6824 XCMS groupid (grpid): 479 3414 XCMS groupid (grpid): 479
6825 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 3415 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
6826 PK$NUM_PEAK: 34 3416 PK$NUM_PEAK: 34
6827 PK$PEAK: m/z int. rel.int. 3417 PK$PEAK: m/z int. rel.int.
6828 101.071472167969 45171.87890625 15.13 3418 101.071472167969 45171.87890625 15.13
6829 102.055507659912 11715.1706542969 3.92 3419 102.055507659912 11715.1706542969 3.92
6830 106.050277709961 94428.2109375 31.63 3420 106.050277709961 94428.2109375 31.63
6858 228.13459777832 7211.38134765625 2.42 3448 228.13459777832 7211.38134765625 2.42
6859 234.108520507812 27310.677734375 9.15 3449 234.108520507812 27310.677734375 9.15
6860 242.149490356445 26381.802734375 8.84 3450 242.149490356445 26381.802734375 8.84
6861 329.181365966797 6031.48583984375 2.02 3451 329.181365966797 6031.48583984375 2.02
6862 3452
6863 RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:2
6864 MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949
6865 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
6866 XCMS groupid (grpid): 479
6867 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
6868 PK$NUM_PEAK: 34
6869 PK$PEAK: m/z int. rel.int.
6870 101.071472167969 45171.87890625 15.13
6871 102.055507659912 11715.1706542969 3.92
6872 106.050277709961 94428.2109375 31.63
6873 119.081886291504 20982.5908203125 7.03
6874 120.065902709961 44412.1796875 14.88
6875 129.065979003906 17099.861328125 5.73
6876 129.10262298584 6296.30126953125 2.11
6877 130.049995422363 43451.9609375 14.55
6878 131.117980957031 70131.5363769531 23.49
6879 133.060958862305 7111.97705078125 2.38
6880 136.061737060547 77739.6875 26.04
6881 138.091125488281 20410.3193359375 6.84
6882 142.123107910156 4127.76293945312 1.38
6883 147.076416015625 37106.916015625 12.43
6884 155.117904663086 11958.1408691406 4.01
6885 169.133430480957 38866.642578125 13.02
6886 171.076217651367 17129.9819335938 5.74
6887 173.128471374512 27745.3078613281 9.29
6888 183.112846374512 22428.4895019531 7.51
6889 187.144104003906 26486.3369140625 8.87
6890 195.076560974121 4683.19836425781 1.57
6891 196.144493103027 298536.97265625 100
6892 197.127998352051 244996.711914062 82.07
6893 199.071243286133 31779.052734375 10.64
6894 200.139312744141 21929.404296875 7.35
6895 211.108215332031 27270.3000488281 9.13
6896 214.154899597168 117050.339355469 39.21
6897 216.097808837891 64064.9287109375 21.46
6898 217.081855773926 51523.7978515625 17.26
6899 225.123397827148 34381.244140625 11.52
6900 228.13459777832 7211.38134765625 2.42
6901 234.108520507812 27310.677734375 9.15
6902 242.149490356445 26381.802734375 8.84
6903 329.181365966797 6031.48583984375 2.02
6904
6905 RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:1 3453 RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:1
6906 MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513 3454 MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513
6907 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 3455 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
6908 XCMS groupid (grpid): 488 3456 XCMS groupid (grpid): 488
6909 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 3457 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
6910 PK$NUM_PEAK: 19 3458 PK$NUM_PEAK: 19
6911 PK$PEAK: m/z int. rel.int. 3459 PK$PEAK: m/z int. rel.int.
6912 105.000904083252 16339.5595703125 2.95 3460 105.000904083252 16339.5595703125 2.95
6913 105.978302001953 16388.6499023438 2.96 3461 105.978302001953 16388.6499023438 2.96
6914 117.996154785156 6805.88110351562 1.23 3462 117.996154785156 6805.88110351562 1.23
6927 223.020401000977 77419.640625 13.98 3475 223.020401000977 77419.640625 13.98
6928 231.043319702148 218621.484375 39.48 3476 231.043319702148 218621.484375 39.48
6929 289.030120849609 19431.6870117188 3.51 3477 289.030120849609 19431.6870117188 3.51
6930 335.035934448242 6131.04125976562 1.11 3478 335.035934448242 6131.04125976562 1.11
6931 3479
6932 RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:1
6933 MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513
6934 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
6935 XCMS groupid (grpid): 488
6936 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
6937 PK$NUM_PEAK: 19
6938 PK$PEAK: m/z int. rel.int.
6939 105.000904083252 16339.5595703125 2.95
6940 105.978302001953 16388.6499023438 2.96
6941 117.996154785156 6805.88110351562 1.23
6942 120.081001281738 12795.6015625 2.31
6943 122.027229309082 553689.875 100
6944 130.049987792969 83805.9453125 15.14
6945 131.993957519531 7682.41979980469 1.39
6946 153.065650939941 19282.65625 3.48
6947 155.081192016602 14691.1552734375 2.65
6948 177.999130249023 88241.15625 15.94
6949 181.060745239258 13317.8837890625 2.41
6950 185.037841796875 56057.61328125 10.12
6951 195.025650024414 155284.953125 28.05
6952 199.071708679199 22317.4033203125 4.03
6953 205.994300842285 15936.7641601562 2.88
6954 223.020401000977 77419.640625 13.98
6955 231.043319702148 218621.484375 39.48
6956 289.030120849609 19431.6870117188 3.51
6957 335.035934448242 6131.04125976562 1.11
6958
6959 RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:2 3480 RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:2
6960 MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513 3481 MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513
6961 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 3482 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
6962 XCMS groupid (grpid): 488 3483 XCMS groupid (grpid): 488
6963 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 3484 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
6964 PK$NUM_PEAK: 21 3485 PK$NUM_PEAK: 21
6965 PK$PEAK: m/z int. rel.int. 3486 PK$PEAK: m/z int. rel.int.
6966 102.055809020996 3488.69775390625 0.63 3487 102.055809020996 3488.69775390625 0.63
6967 105.00089263916 16334.1181640625 2.96 3488 105.00089263916 16334.1181640625 2.96
6968 105.978260040283 15315.5444335938 2.77 3489 105.978260040283 15315.5444335938 2.77
6983 223.020645141602 73948.546875 13.38 3504 223.020645141602 73948.546875 13.38
6984 231.04328918457 206556.171875 37.38 3505 231.04328918457 206556.171875 37.38
6985 289.031402587891 22851.3984375 4.14 3506 289.031402587891 22851.3984375 4.14
6986 335.03662109375 9595.59008789062 1.74 3507 335.03662109375 9595.59008789062 1.74
6987 3508
6988 RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:2
6989 MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513
6990 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
6991 XCMS groupid (grpid): 488
6992 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
6993 PK$NUM_PEAK: 21
6994 PK$PEAK: m/z int. rel.int.
6995 102.055809020996 3488.69775390625 0.63
6996 105.00089263916 16334.1181640625 2.96
6997 105.978260040283 15315.5444335938 2.77
6998 114.001266479492 4553.93688964844 0.82
6999 117.995872497559 6745.97436523438 1.22
7000 120.081207275391 13251.1450195312 2.4
7001 122.027244567871 552551.75 100
7002 130.050048828125 89298.3984375 16.16
7003 153.065902709961 21011.271484375 3.8
7004 155.081451416016 13185.5791015625 2.39
7005 159.021842956543 3775.62109375 0.68
7006 177.998962402344 79399.4765625 14.37
7007 181.061080932617 6710.4765625 1.21
7008 185.03791809082 60947.17578125 11.03
7009 195.025588989258 165717.125 29.99
7010 199.071365356445 30928.1953125 5.6
7011 205.993774414062 10139.4860839844 1.84
7012 223.020645141602 73948.546875 13.38
7013 231.04328918457 206556.171875 37.38
7014 289.031402587891 22851.3984375 4.14
7015 335.03662109375 9595.59008789062 1.74
7016
7017 RECORD_TITLE: MZ:361.1381 | RT:70.6 | grpid:513 | file:2 3509 RECORD_TITLE: MZ:361.1381 | RT:70.6 | grpid:513 | file:2
7018 MS$FOCUSED_ION: PRECURSOR_M/Z 361.138129803043 3510 MS$FOCUSED_ION: PRECURSOR_M/Z 361.138129803043
7019 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 3511 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
7020 XCMS groupid (grpid): 513 3512 XCMS groupid (grpid): 513
7021 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 3513 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
7022 PK$NUM_PEAK: 85 3514 PK$NUM_PEAK: 85
7023 PK$PEAK: m/z int. rel.int. 3515 PK$PEAK: m/z int. rel.int.
7024 100.039588928223 12111.5087890625 4.67 3516 100.039588928223 12111.5087890625 4.67
7025 107.049629211426 4299.3486328125 1.66 3517 107.049629211426 4299.3486328125 1.66
7026 110.023170471191 3329.40161132812 1.28 3518 110.023170471191 3329.40161132812 1.28
7105 327.087799072266 5716.10888671875 2.2 3597 327.087799072266 5716.10888671875 2.2
7106 343.513671875 4175.29833984375 1.61 3598 343.513671875 4175.29833984375 1.61
7107 344.113220214844 18831.517578125 7.26 3599 344.113220214844 18831.517578125 7.26
7108 361.139190673828 34313.515625 13.22 3600 361.139190673828 34313.515625 13.22
7109 3601
7110 RECORD_TITLE: MZ:361.1381 | RT:70.6 | grpid:513 | file:2
7111 MS$FOCUSED_ION: PRECURSOR_M/Z 361.138129803043
7112 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
7113 XCMS groupid (grpid): 513
7114 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
7115 PK$NUM_PEAK: 85
7116 PK$PEAK: m/z int. rel.int.
7117 100.039588928223 12111.5087890625 4.67
7118 107.049629211426 4299.3486328125 1.66
7119 110.023170471191 3329.40161132812 1.28
7120 113.107704162598 4920.34716796875 1.9
7121 116.034530639648 7970.45849609375 3.07
7122 116.070457458496 3458.05126953125 1.33
7123 116.985847473145 13577.693359375 5.23
7124 119.073257446289 52893.6640625 20.38
7125 130.049957275391 20132.3671875 7.76
7126 133.060897827148 144405.171875 55.65
7127 134.060043334961 17994.07421875 6.93
7128 134.981506347656 5619.01708984375 2.17
7129 135.068466186523 23966.64453125 9.24
7130 138.09162902832 13969.5419921875 5.38
7131 141.102188110352 37979.31640625 14.64
7132 143.118011474609 7567.67626953125 2.92
7133 147.076568603516 19166.4921875 7.39
7134 155.117233276367 6305.6201171875 2.43
7135 156.102005004883 36974.96875 14.25
7136 158.013305664062 4057.98681640625 1.56
7137 165.070190429688 5099.9306640625 1.97
7138 171.112991333008 4143.97216796875 1.6
7139 173.092239379883 15757.16796875 6.07
7140 179.085739135742 7024.31640625 2.71
7141 181.064788818359 5268.21240234375 2.03
7142 181.101837158203 5614.2802734375 2.16
7143 183.080139160156 12282.3447265625 4.73
7144 183.113555908203 29961.744140625 11.55
7145 184.096923828125 12666.150390625 4.88
7146 187.075881958008 4133.361328125 1.59
7147 187.142852783203 3805.51293945312 1.47
7148 188.072265625 11006.3916015625 4.24
7149 189.04345703125 4672.9296875 1.8
7150 191.085342407227 22742.767578125 8.76
7151 194.072357177734 13341.189453125 5.14
7152 195.080490112305 19792.763671875 7.63
7153 201.123229980469 259482.203125 100
7154 207.079467773438 39465.890625 15.21
7155 209.096343994141 56589.96875 21.81
7156 210.067993164062 4406.3505859375 1.7
7157 211.075164794922 20023.044921875 7.72
7158 213.090377807617 18122.58984375 6.98
7159 215.072402954102 3484.60229492188 1.34
7160 219.079452514648 26361.6953125 10.16
7161 221.060852050781 4412.328125 1.7
7162 222.067459106445 3540.63134765625 1.36
7163 223.074951171875 7758.408203125 2.99
7164 224.080169677734 7972.9208984375 3.07
7165 225.090362548828 25800.498046875 9.94
7166 229.083251953125 3768.3662109375 1.45
7167 229.118225097656 12735.6953125 4.91
7168 230.070190429688 5364.15283203125 2.07
7169 235.075057983398 126146.1484375 48.61
7170 237.090667724609 160906.78125 62.01
7171 239.069213867188 14495.7060546875 5.59
7172 240.101486206055 4774.25439453125 1.84
7173 241.085800170898 46825.71484375 18.05
7174 242.118072509766 7847.2568359375 3.02
7175 248.07975769043 6978.37646484375 2.69
7176 248.124008178711 5452.91552734375 2.1
7177 252.101409912109 75927.4921875 29.26
7178 253.086029052734 26955.53515625 10.39
7179 254.117233276367 172187.140625 66.36
7180 256.095886230469 16094.89453125 6.2
7181 256.129821777344 3579.3505859375 1.38
7182 257.084869384766 6229.66748046875 2.4
7183 263.070037841797 17579.080078125 6.77
7184 265.084991455078 22661.712890625 8.73
7185 269.128082275391 117529.4765625 45.29
7186 270.111968994141 75451.5546875 29.08
7187 271.095458984375 6631.2734375 2.56
7188 280.097412109375 8217.4287109375 3.17
7189 281.081176757812 37312.8984375 14.38
7190 281.109832763672 5784.72265625 2.23
7191 283.096374511719 65701.3984375 25.32
7192 298.107055664062 90345.890625 34.82
7193 299.091491699219 8044.08203125 3.1
7194 300.122497558594 13494.9658203125 5.2
7195 315.133636474609 233480.109375 89.98
7196 316.117401123047 35712.87890625 13.76
7197 319.153411865234 5623.4189453125 2.17
7198 327.087799072266 5716.10888671875 2.2
7199 343.513671875 4175.29833984375 1.61
7200 344.113220214844 18831.517578125 7.26
7201 361.139190673828 34313.515625 13.22
7202
7203 RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:1 3602 RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:1
7204 MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631 3603 MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631
7205 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 3604 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
7206 XCMS groupid (grpid): 515 3605 XCMS groupid (grpid): 515
7207 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 3606 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
7208 PK$NUM_PEAK: 22 3607 PK$NUM_PEAK: 22
7209 PK$PEAK: m/z int. rel.int. 3608 PK$PEAK: m/z int. rel.int.
7210 101.071388244629 21639.20703125 9.06 3609 101.071388244629 21639.20703125 9.06
7211 102.055397033691 133039.03125 55.68 3610 102.055397033691 133039.03125 55.68
7212 116.071235656738 6828.22705078125 2.86 3611 116.071235656738 6828.22705078125 2.86
7228 231.143371582031 3239.9208984375 1.36 3627 231.143371582031 3239.9208984375 1.36
7229 242.328903198242 3181.13891601562 1.33 3628 242.328903198242 3181.13891601562 1.33
7230 243.133941650391 51009.54296875 21.35 3629 243.133941650391 51009.54296875 21.35
7231 249.107604980469 10863.931640625 4.55 3630 249.107604980469 10863.931640625 4.55
7232 3631
7233 RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:1
7234 MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631
7235 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
7236 XCMS groupid (grpid): 515
7237 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
7238 PK$NUM_PEAK: 22
7239 PK$PEAK: m/z int. rel.int.
7240 101.071388244629 21639.20703125 9.06
7241 102.055397033691 133039.03125 55.68
7242 116.071235656738 6828.22705078125 2.86
7243 120.065765380859 130987.234375 54.82
7244 130.049713134766 31560.658203125 13.21
7245 140.070526123047 15615.0712890625 6.53
7246 142.122497558594 13916.052734375 5.82
7247 143.118209838867 4314.509765625 1.81
7248 148.060516357422 5441.0029296875 2.28
7249 152.107116699219 3751.466796875 1.57
7250 170.118240356445 7807.0615234375 3.27
7251 185.091690063477 8135.95751953125 3.4
7252 187.144073486328 89444.8828125 37.43
7253 197.12907409668 16842.912109375 7.05
7254 213.086547851562 81395.3359375 34.06
7255 215.138931274414 238945.421875 100
7256 231.097518920898 133114.140625 55.71
7257 231.119110107422 6252.3779296875 2.62
7258 231.143371582031 3239.9208984375 1.36
7259 242.328903198242 3181.13891601562 1.33
7260 243.133941650391 51009.54296875 21.35
7261 249.107604980469 10863.931640625 4.55
7262
7263 RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:2 3632 RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:2
7264 MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631 3633 MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631
7265 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 3634 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
7266 XCMS groupid (grpid): 515 3635 XCMS groupid (grpid): 515
7267 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 3636 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
7268 PK$NUM_PEAK: 23 3637 PK$NUM_PEAK: 23
7269 PK$PEAK: m/z int. rel.int. 3638 PK$PEAK: m/z int. rel.int.
7270 101.071533203125 23256.37109375 10.65 3639 101.071533203125 23256.37109375 10.65
7271 102.055381774902 115666.3125 52.95 3640 102.055381774902 115666.3125 52.95
7272 102.202476501465 3083.99609375 1.41 3641 102.202476501465 3083.99609375 1.41
7289 231.097671508789 138937.828125 63.6 3658 231.097671508789 138937.828125 63.6
7290 238.79475402832 3672.62524414062 1.68 3659 238.79475402832 3672.62524414062 1.68
7291 243.133636474609 43720.54296875 20.01 3660 243.133636474609 43720.54296875 20.01
7292 249.107650756836 5705.5341796875 2.61 3661 249.107650756836 5705.5341796875 2.61
7293 3662
7294 RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:2
7295 MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631
7296 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
7297 XCMS groupid (grpid): 515
7298 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
7299 PK$NUM_PEAK: 23
7300 PK$PEAK: m/z int. rel.int.
7301 101.071533203125 23256.37109375 10.65
7302 102.055381774902 115666.3125 52.95
7303 102.202476501465 3083.99609375 1.41
7304 112.222114562988 3042.80590820312 1.39
7305 120.065734863281 114522.625 52.43
7306 130.049789428711 26518.72265625 12.14
7307 140.070571899414 7451.79248046875 3.41
7308 142.122940063477 7232.68798828125 3.31
7309 143.118148803711 3675.23364257812 1.68
7310 148.061187744141 3808.60888671875 1.74
7311 154.849838256836 3004.14819335938 1.38
7312 169.06022644043 4621.54443359375 2.12
7313 170.11799621582 7611.681640625 3.48
7314 185.09260559082 14651.4423828125 6.71
7315 187.144119262695 120661.4453125 55.24
7316 197.129119873047 4198.2587890625 1.92
7317 202.127166748047 4503.88134765625 2.06
7318 213.087188720703 76450.1328125 35
7319 215.139007568359 218449.890625 100
7320 231.097671508789 138937.828125 63.6
7321 238.79475402832 3672.62524414062 1.68
7322 243.133636474609 43720.54296875 20.01
7323 249.107650756836 5705.5341796875 2.61
7324
7325 RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:1 3663 RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:1
7326 MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281 3664 MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281
7327 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042 3665 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
7328 XCMS groupid (grpid): 518 3666 XCMS groupid (grpid): 518
7329 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 3667 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
7330 PK$NUM_PEAK: 16 3668 PK$NUM_PEAK: 16
7331 PK$PEAK: m/z int. rel.int. 3669 PK$PEAK: m/z int. rel.int.
7332 100.313407897949 6955.587890625 2.46 3670 100.313407897949 6955.587890625 2.46
7333 103.620452880859 5906.43359375 2.09 3671 103.620452880859 5906.43359375 2.09
7334 119.049507141113 64195.64453125 22.75 3672 119.049507141113 64195.64453125 22.75
7344 216.112915039062 12873.7197265625 4.56 3682 216.112915039062 12873.7197265625 4.56
7345 216.143112182617 8893.7724609375 3.15 3683 216.143112182617 8893.7724609375 3.15
7346 351.907806396484 7833.08203125 2.78 3684 351.907806396484 7833.08203125 2.78
7347 362.615264892578 7317.9599609375 2.59 3685 362.615264892578 7317.9599609375 2.59
7348 3686
7349 RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:1
7350 MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281
7351 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
7352 XCMS groupid (grpid): 518
7353 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
7354 PK$NUM_PEAK: 16
7355 PK$PEAK: m/z int. rel.int.
7356 100.313407897949 6955.587890625 2.46
7357 103.620452880859 5906.43359375 2.09
7358 119.049507141113 64195.64453125 22.75
7359 120.495223999023 7355.00341796875 2.61
7360 123.044242858887 108771.984375 38.55
7361 124.589881896973 6751.685546875 2.39
7362 136.07568359375 282181.375 100
7363 147.044326782227 42011.515625 14.89
7364 152.85009765625 7171.017578125 2.54
7365 165.054473876953 226403.40625 80.23
7366 182.081146240234 131745.671875 46.69
7367 215.139312744141 8024.45361328125 2.84
7368 216.112915039062 12873.7197265625 4.56
7369 216.143112182617 8893.7724609375 3.15
7370 351.907806396484 7833.08203125 2.78
7371 362.615264892578 7317.9599609375 2.59
7372
7373 RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:2 3687 RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:2
7374 MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281 3688 MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281
7375 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042 3689 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
7376 XCMS groupid (grpid): 518 3690 XCMS groupid (grpid): 518
7377 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 3691 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
7378 PK$NUM_PEAK: 11 3692 PK$NUM_PEAK: 11
7379 PK$PEAK: m/z int. rel.int. 3693 PK$PEAK: m/z int. rel.int.
7380 119.049301147461 70843.5703125 21.06 3694 119.049301147461 70843.5703125 21.06
7381 123.044204711914 107581.75 31.98 3695 123.044204711914 107581.75 31.98
7382 136.075729370117 336374.71875 100 3696 136.075729370117 336374.71875 100
7387 216.112899780273 12982.91015625 3.86 3701 216.112899780273 12982.91015625 3.86
7388 246.316207885742 5869.61962890625 1.74 3702 246.316207885742 5869.61962890625 1.74
7389 253.381652832031 6271.06396484375 1.86 3703 253.381652832031 6271.06396484375 1.86
7390 353.493469238281 6891.98046875 2.05 3704 353.493469238281 6891.98046875 2.05
7391 3705
7392 RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:2
7393 MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281
7394 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
7395 XCMS groupid (grpid): 518
7396 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
7397 PK$NUM_PEAK: 11
7398 PK$PEAK: m/z int. rel.int.
7399 119.049301147461 70843.5703125 21.06
7400 123.044204711914 107581.75 31.98
7401 136.075729370117 336374.71875 100
7402 147.043792724609 58860.91015625 17.5
7403 160.325393676758 6112.95458984375 1.82
7404 165.054580688477 253447.875 75.35
7405 182.081176757812 139566.4375 41.49
7406 216.112899780273 12982.91015625 3.86
7407 246.316207885742 5869.61962890625 1.74
7408 253.381652832031 6271.06396484375 1.86
7409 353.493469238281 6891.98046875 2.05
7410
7411 RECORD_TITLE: MZ:369.1509 | RT:118.6 | grpid:537 | file:2 3706 RECORD_TITLE: MZ:369.1509 | RT:118.6 | grpid:537 | file:2
7412 MS$FOCUSED_ION: PRECURSOR_M/Z 369.150928816373 3707 MS$FOCUSED_ION: PRECURSOR_M/Z 369.150928816373
7413 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076 3708 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076
7414 XCMS groupid (grpid): 537 3709 XCMS groupid (grpid): 537
7415 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 3710 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
7416 PK$NUM_PEAK: 5 3711 PK$NUM_PEAK: 5
7417 PK$PEAK: m/z int. rel.int. 3712 PK$PEAK: m/z int. rel.int.
7418 113.532424926758 3462.68896484375 100 3713 113.532424926758 3462.68896484375 100
7419 117.139762878418 3111.56518554688 89.86 3714 117.139762878418 3111.56518554688 89.86
7420 141.411041259766 2775.10424804688 80.14 3715 141.411041259766 2775.10424804688 80.14
7421 159.579620361328 2853.40112304688 82.4 3716 159.579620361328 2853.40112304688 82.4
7422 165.934677124023 2729.99926757812 78.84 3717 165.934677124023 2729.99926757812 78.84
7423 3718
7424 RECORD_TITLE: MZ:369.1509 | RT:118.6 | grpid:537 | file:2
7425 MS$FOCUSED_ION: PRECURSOR_M/Z 369.150928816373
7426 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076
7427 XCMS groupid (grpid): 537
7428 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
7429 PK$NUM_PEAK: 5
7430 PK$PEAK: m/z int. rel.int.
7431 113.532424926758 3462.68896484375 100
7432 117.139762878418 3111.56518554688 89.86
7433 141.411041259766 2775.10424804688 80.14
7434 159.579620361328 2853.40112304688 82.4
7435 165.934677124023 2729.99926757812 78.84
7436
7437 RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:1 3719 RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:1
7438 MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947 3720 MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947
7439 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 3721 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
7440 XCMS groupid (grpid): 551 3722 XCMS groupid (grpid): 551
7441 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 3723 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
7442 PK$NUM_PEAK: 21 3724 PK$NUM_PEAK: 21
7443 PK$PEAK: m/z int. rel.int. 3725 PK$PEAK: m/z int. rel.int.
7444 101.071388244629 10320.2995605469 12.87 3726 101.071388244629 10320.2995605469 12.87
7445 102.055366516113 13112.5480957031 16.36 3727 102.055366516113 13112.5480957031 16.36
7446 116.034637451172 3510.90710449219 4.38 3728 116.034637451172 3510.90710449219 4.38
7461 200.139434814453 7096.67138671875 8.85 3743 200.139434814453 7096.67138671875 8.85
7462 201.123291015625 49165.94921875 61.33 3744 201.123291015625 49165.94921875 61.33
7463 215.139579772949 31059.5698242188 38.74 3745 215.139579772949 31059.5698242188 38.74
7464 229.11856842041 7129.09887695312 8.89 3746 229.11856842041 7129.09887695312 8.89
7465 3747
7466 RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:1
7467 MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947
7468 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
7469 XCMS groupid (grpid): 551
7470 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
7471 PK$NUM_PEAK: 21
7472 PK$PEAK: m/z int. rel.int.
7473 101.071388244629 10320.2995605469 12.87
7474 102.055366516113 13112.5480957031 16.36
7475 116.034637451172 3510.90710449219 4.38
7476 129.066009521484 15192.037109375 18.95
7477 129.102279663086 13733.3583984375 17.13
7478 130.049987792969 80171.9140625 100
7479 130.086296081543 5697.1201171875 7.11
7480 133.060890197754 13363.5390625 16.67
7481 134.044990539551 19081.3818359375 23.8
7482 138.091339111328 3703.9326171875 4.62
7483 141.102409362793 13339.2260742188 16.64
7484 147.076431274414 57417.9453125 71.62
7485 148.060569763184 4422.49047851562 5.52
7486 183.113189697266 5971.2109375 7.45
7487 187.107246398926 36474.6630859375 45.5
7488 196.144485473633 13343.3974609375 16.64
7489 197.128677368164 16694.6728515625 20.82
7490 200.139434814453 7096.67138671875 8.85
7491 201.123291015625 49165.94921875 61.33
7492 215.139579772949 31059.5698242188 38.74
7493 229.11856842041 7129.09887695312 8.89
7494
7495 RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:2 3748 RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:2
7496 MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947 3749 MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947
7497 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 3750 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
7498 XCMS groupid (grpid): 551 3751 XCMS groupid (grpid): 551
7499 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 3752 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
7500 PK$NUM_PEAK: 21 3753 PK$NUM_PEAK: 21
7501 PK$PEAK: m/z int. rel.int. 3754 PK$PEAK: m/z int. rel.int.
7502 101.071418762207 15644.1923828125 37.42 3755 101.071418762207 15644.1923828125 37.42
7503 102.055549621582 26777.037109375 64.04 3756 102.055549621582 26777.037109375 64.04
7504 129.066070556641 6207.2783203125 14.85 3757 129.066070556641 6207.2783203125 14.85
7519 201.123519897461 21752.84765625 52.03 3772 201.123519897461 21752.84765625 52.03
7520 215.13939666748 15364.1811523438 36.75 3773 215.13939666748 15364.1811523438 36.75
7521 229.117965698242 6342.74047851562 15.17 3774 229.117965698242 6342.74047851562 15.17
7522 244.092918395996 9322.70654296875 22.3 3775 244.092918395996 9322.70654296875 22.3
7523 3776
7524 RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:2
7525 MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947
7526 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
7527 XCMS groupid (grpid): 551
7528 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
7529 PK$NUM_PEAK: 21
7530 PK$PEAK: m/z int. rel.int.
7531 101.071418762207 15644.1923828125 37.42
7532 102.055549621582 26777.037109375 64.04
7533 129.066070556641 6207.2783203125 14.85
7534 129.10237121582 12822.3798828125 30.67
7535 130.049926757812 37559.9716796875 89.83
7536 133.060806274414 14907.283203125 35.65
7537 134.044662475586 5043.2861328125 12.06
7538 138.091209411621 4456.18994140625 10.66
7539 141.102203369141 10635.4230957031 25.44
7540 147.076293945312 41811.7578125 100
7541 148.060348510742 4282.16796875 10.24
7542 155.117980957031 10163.3474121094 24.31
7543 183.113204956055 16438.5219726562 39.32
7544 187.107887268066 23889.115234375 57.13
7545 196.144416809082 17163.5512695312 41.05
7546 197.128570556641 21672.10546875 51.83
7547 200.139213562012 24325.0087890625 58.18
7548 201.123519897461 21752.84765625 52.03
7549 215.13939666748 15364.1811523438 36.75
7550 229.117965698242 6342.74047851562 15.17
7551 244.092918395996 9322.70654296875 22.3
7552
7553 RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:1 3777 RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:1
7554 MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203 3778 MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203
7555 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 3779 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
7556 XCMS groupid (grpid): 596 3780 XCMS groupid (grpid): 596
7557 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 3781 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
7558 PK$NUM_PEAK: 17 3782 PK$NUM_PEAK: 17
7559 PK$PEAK: m/z int. rel.int. 3783 PK$PEAK: m/z int. rel.int.
7560 102.766708374023 3929.609375 7.41 3784 102.766708374023 3929.609375 7.41
7561 117.806762695312 3366.19604492188 6.35 3785 117.806762695312 3366.19604492188 6.35
7562 118.686012268066 3622.3388671875 6.83 3786 118.686012268066 3622.3388671875 6.83
7573 213.08674621582 5382.7021484375 10.15 3797 213.08674621582 5382.7021484375 10.15
7574 279.134704589844 22566.8359375 42.54 3798 279.134704589844 22566.8359375 42.54
7575 317.111999511719 7535.61669921875 14.21 3799 317.111999511719 7535.61669921875 14.21
7576 359.123138427734 5193.3125 9.79 3800 359.123138427734 5193.3125 9.79
7577 3801
7578 RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:1
7579 MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203
7580 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
7581 XCMS groupid (grpid): 596
7582 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
7583 PK$NUM_PEAK: 17
7584 PK$PEAK: m/z int. rel.int.
7585 102.766708374023 3929.609375 7.41
7586 117.806762695312 3366.19604492188 6.35
7587 118.686012268066 3622.3388671875 6.83
7588 123.743171691895 3217.89379882812 6.07
7589 125.071006774902 5570.35595703125 10.5
7590 128.317962646484 2899.56469726562 5.47
7591 136.075881958008 20010.845703125 37.73
7592 155.045272827148 3647.17114257812 6.88
7593 165.054244995117 5754.60986328125 10.85
7594 167.081008911133 6179.26220703125 11.65
7595 175.066543579102 3524.22631835938 6.64
7596 185.092147827148 53042.44140625 100
7597 196.061447143555 4606.38916015625 8.68
7598 213.08674621582 5382.7021484375 10.15
7599 279.134704589844 22566.8359375 42.54
7600 317.111999511719 7535.61669921875 14.21
7601 359.123138427734 5193.3125 9.79
7602
7603 RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:2 3802 RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:2
7604 MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203 3803 MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203
7605 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 3804 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
7606 XCMS groupid (grpid): 596 3805 XCMS groupid (grpid): 596
7607 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 3806 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
7608 PK$NUM_PEAK: 17 3807 PK$NUM_PEAK: 17
7609 PK$PEAK: m/z int. rel.int. 3808 PK$PEAK: m/z int. rel.int.
7610 125.071266174316 18474.486328125 35.71 3809 125.071266174316 18474.486328125 35.71
7611 136.07585144043 26903.927734375 52 3810 136.07585144043 26903.927734375 52
7612 142.836349487305 3245.5166015625 6.27 3811 142.836349487305 3245.5166015625 6.27
7623 279.133819580078 18169.6484375 35.12 3822 279.133819580078 18169.6484375 35.12
7624 317.114227294922 13560.7890625 26.21 3823 317.114227294922 13560.7890625 26.21
7625 359.126098632812 3799.70556640625 7.34 3824 359.126098632812 3799.70556640625 7.34
7626 394.346771240234 3509.42309570312 6.78 3825 394.346771240234 3509.42309570312 6.78
7627 3826
7628 RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:2
7629 MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203
7630 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
7631 XCMS groupid (grpid): 596
7632 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
7633 PK$NUM_PEAK: 17
7634 PK$PEAK: m/z int. rel.int.
7635 125.071266174316 18474.486328125 35.71
7636 136.07585144043 26903.927734375 52
7637 142.836349487305 3245.5166015625 6.27
7638 147.454162597656 3399.47290039062 6.57
7639 151.377349853516 3015.4287109375 5.83
7640 167.082138061523 5944.7177734375 11.49
7641 182.081329345703 4438.41357421875 8.58
7642 185.091857910156 51733.65234375 100
7643 196.059860229492 4624.06640625 8.94
7644 211.785034179688 3312.98022460938 6.4
7645 213.087020874023 7644.798828125 14.78
7646 243.112808227539 6943.72216796875 13.42
7647 243.903228759766 3231.54345703125 6.25
7648 279.133819580078 18169.6484375 35.12
7649 317.114227294922 13560.7890625 26.21
7650 359.126098632812 3799.70556640625 7.34
7651 394.346771240234 3509.42309570312 6.78
7652
7653 RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:1 3827 RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:1
7654 MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436 3828 MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436
7655 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 3829 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
7656 XCMS groupid (grpid): 612 3830 XCMS groupid (grpid): 612
7657 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 3831 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
7658 PK$NUM_PEAK: 33 3832 PK$NUM_PEAK: 33
7659 PK$PEAK: m/z int. rel.int. 3833 PK$PEAK: m/z int. rel.int.
7660 100.988975524902 47076.8515625 1.12 3834 100.988975524902 47076.8515625 1.12
7661 108.061096191406 3763.66381835938 0.09 3835 108.061096191406 3763.66381835938 0.09
7662 109.599235534668 2997.06420898438 0.07 3836 109.599235534668 2997.06420898438 0.07
7689 291.002990722656 192032.71875 4.57 3863 291.002990722656 192032.71875 4.57
7690 309.012908935547 35465.66796875 0.84 3864 309.012908935547 35465.66796875 0.84
7691 311.400085449219 10430.2568359375 0.25 3865 311.400085449219 10430.2568359375 0.25
7692 376.881713867188 8704.376953125 0.21 3866 376.881713867188 8704.376953125 0.21
7693 3867
7694 RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:1
7695 MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436
7696 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
7697 XCMS groupid (grpid): 612
7698 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
7699 PK$NUM_PEAK: 33
7700 PK$PEAK: m/z int. rel.int.
7701 100.988975524902 47076.8515625 1.12
7702 108.061096191406 3763.66381835938 0.09
7703 109.599235534668 2997.06420898438 0.07
7704 116.995063781738 70216.3365478516 1.67
7705 124.999984741211 42946.36328125 1.02
7706 136.999877929688 238328.71875 5.67
7707 140.010681152344 93211.8828125 2.22
7708 140.528503417969 8499.00390625 0.2
7709 155.01033782959 4202327.1796875 100
7710 156.014068603516 18942.033203125 0.45
7711 157.014785766602 85852.5703125 2.04
7712 159.085784912109 3452.07983398438 0.08
7713 169.349212646484 3243.4013671875 0.08
7714 173.02074432373 342223.037841797 8.14
7715 173.036026000977 18195.396484375 0.43
7716 173.584411621094 3040.2529296875 0.07
7717 175.025650024414 7430.17431640625 0.18
7718 178.950942993164 31425.779296875 0.75
7719 193.485229492188 3269.10034179688 0.08
7720 196.037170410156 44366.0078125 1.06
7721 201.402801513672 7493.45556640625 0.18
7722 211.036468505859 265549.441650391 6.32
7723 213.640502929688 9425.62890625 0.22
7724 216.965560913086 144223.203125 3.43
7725 229.04704284668 521291.78125 12.4
7726 231.051712036133 6051.41162109375 0.14
7727 234.976585388184 311908.163330078 7.42
7728 236.98127746582 5809.45556640625 0.14
7729 247.057693481445 135150.9375 3.22
7730 291.002990722656 192032.71875 4.57
7731 309.012908935547 35465.66796875 0.84
7732 311.400085449219 10430.2568359375 0.25
7733 376.881713867188 8704.376953125 0.21
7734
7735 RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:2 3868 RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:2
7736 MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436 3869 MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436
7737 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 3870 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
7738 XCMS groupid (grpid): 612 3871 XCMS groupid (grpid): 612
7739 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 3872 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
7740 PK$NUM_PEAK: 34 3873 PK$NUM_PEAK: 34
7741 PK$PEAK: m/z int. rel.int. 3874 PK$PEAK: m/z int. rel.int.
7742 100.988807678223 40817.30859375 0.95 3875 100.988807678223 40817.30859375 0.95
7743 101.309761047363 3056.51245117188 0.07 3876 101.309761047363 3056.51245117188 0.07
7744 116.995010375977 152569.53125 3.57 3877 116.995010375977 152569.53125 3.57
7772 309.01318359375 13654.2666015625 0.32 3905 309.01318359375 13654.2666015625 0.32
7773 364.542114257812 7702.04541015625 0.18 3906 364.542114257812 7702.04541015625 0.18
7774 373.381866455078 3680.00122070312 0.09 3907 373.381866455078 3680.00122070312 0.09
7775 404.745391845703 7731.3017578125 0.18 3908 404.745391845703 7731.3017578125 0.18
7776 3909
7777 RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:2
7778 MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436
7779 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
7780 XCMS groupid (grpid): 612
7781 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
7782 PK$NUM_PEAK: 34
7783 PK$PEAK: m/z int. rel.int.
7784 100.988807678223 40817.30859375 0.95
7785 101.309761047363 3056.51245117188 0.07
7786 116.995010375977 152569.53125 3.57
7787 123.777450561523 8107.2958984375 0.19
7788 124.999740600586 60736.56640625 1.42
7789 136.999847412109 264684 6.19
7790 140.010818481445 98667.4140625 2.31
7791 140.450241088867 8842.6044921875 0.21
7792 141.789901733398 3405.86743164062 0.08
7793 155.010330200195 4279122.8828125 100
7794 156.01383972168 16251.8291015625 0.38
7795 157.014694213867 89120.7421875 2.08
7796 173.020904541016 363787.670166016 8.5
7797 175.025650024414 12913.28515625 0.3
7798 178.950073242188 34890.97265625 0.82
7799 195.501876831055 7862.93017578125 0.18
7800 196.036972045898 55461.46484375 1.3
7801 211.036682128906 265916.063476562 6.21
7802 213.039443969727 4484.9384765625 0.1
7803 216.965789794922 140906.8125 3.29
7804 222.872299194336 7800.2646484375 0.18
7805 229.047004699707 251942.129150391 5.89
7806 229.070068359375 19001.33984375 0.44
7807 231.051651000977 4658.02783203125 0.11
7808 234.976547241211 646214.5 15.1
7809 236.980819702148 4265.56103515625 0.1
7810 247.057281494141 127103.421875 2.97
7811 254.277374267578 4000.4482421875 0.09
7812 257.992340087891 16358.1513671875 0.38
7813 291.002960205078 215600.65625 5.04
7814 309.01318359375 13654.2666015625 0.32
7815 364.542114257812 7702.04541015625 0.18
7816 373.381866455078 3680.00122070312 0.09
7817 404.745391845703 7731.3017578125 0.18
7818
7819 RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:1 3910 RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:1
7820 MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703 3911 MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703
7821 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204 3912 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204
7822 XCMS groupid (grpid): 618 3913 XCMS groupid (grpid): 618
7823 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 3914 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
7824 PK$NUM_PEAK: 8 3915 PK$NUM_PEAK: 8
7825 PK$PEAK: m/z int. rel.int. 3916 PK$PEAK: m/z int. rel.int.
7826 136.051010131836 4214.84375 1.66 3917 136.051010131836 4214.84375 1.66
7827 136.061798095703 154229.46875 60.57 3918 136.061798095703 154229.46875 60.57
7828 137.045776367188 254645.9375 100 3919 137.045776367188 254645.9375 100
7830 176.857574462891 3244.943359375 1.27 3921 176.857574462891 3244.943359375 1.27
7831 191.558868408203 3635.75805664062 1.43 3922 191.558868408203 3635.75805664062 1.43
7832 215.409362792969 3903.9443359375 1.53 3923 215.409362792969 3903.9443359375 1.53
7833 254.295944213867 4236.8359375 1.66 3924 254.295944213867 4236.8359375 1.66
7834 3925
7835 RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:1
7836 MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703
7837 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204
7838 XCMS groupid (grpid): 618
7839 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
7840 PK$NUM_PEAK: 8
7841 PK$PEAK: m/z int. rel.int.
7842 136.051010131836 4214.84375 1.66
7843 136.061798095703 154229.46875 60.57
7844 137.045776367188 254645.9375 100
7845 152.028915405273 3706.61962890625 1.46
7846 176.857574462891 3244.943359375 1.27
7847 191.558868408203 3635.75805664062 1.43
7848 215.409362792969 3903.9443359375 1.53
7849 254.295944213867 4236.8359375 1.66
7850
7851 RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:2 3926 RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:2
7852 MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703 3927 MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703
7853 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204 3928 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204
7854 XCMS groupid (grpid): 618 3929 XCMS groupid (grpid): 618
7855 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 3930 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
7856 PK$NUM_PEAK: 6 3931 PK$NUM_PEAK: 6
7857 PK$PEAK: m/z int. rel.int. 3932 PK$PEAK: m/z int. rel.int.
7858 136.061737060547 186923.140625 67.72 3933 136.061737060547 186923.140625 67.72
7859 137.045791625977 276035.78125 100 3934 137.045791625977 276035.78125 100
7860 149.350723266602 2960.25122070312 1.07 3935 149.350723266602 2960.25122070312 1.07
7861 155.559341430664 3138.55590820312 1.14 3936 155.559341430664 3138.55590820312 1.14
7862 207.745498657227 2866.4462890625 1.04 3937 207.745498657227 2866.4462890625 1.04
7863 305.455352783203 3670.34033203125 1.33 3938 305.455352783203 3670.34033203125 1.33
7864 3939
7865 RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:2
7866 MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703
7867 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204
7868 XCMS groupid (grpid): 618
7869 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
7870 PK$NUM_PEAK: 6
7871 PK$PEAK: m/z int. rel.int.
7872 136.061737060547 186923.140625 67.72
7873 137.045791625977 276035.78125 100
7874 149.350723266602 2960.25122070312 1.07
7875 155.559341430664 3138.55590820312 1.14
7876 207.745498657227 2866.4462890625 1.04
7877 305.455352783203 3670.34033203125 1.33
7878
7879 RECORD_TITLE: MZ:407.2046 | RT:72.2 | grpid:625 | file:2 3940 RECORD_TITLE: MZ:407.2046 | RT:72.2 | grpid:625 | file:2
7880 MS$FOCUSED_ION: PRECURSOR_M/Z 407.204554471595 3941 MS$FOCUSED_ION: PRECURSOR_M/Z 407.204554471595
7881 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 3942 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
7882 XCMS groupid (grpid): 625 3943 XCMS groupid (grpid): 625
7883 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 3944 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
7884 PK$NUM_PEAK: 31 3945 PK$NUM_PEAK: 31
7885 PK$PEAK: m/z int. rel.int. 3946 PK$PEAK: m/z int. rel.int.
7886 102.055419921875 29241.109375 5.9 3947 102.055419921875 29241.109375 5.9
7887 104.053215026855 36839.7578125 7.44 3948 104.053215026855 36839.7578125 7.44
7888 109.02864074707 18452.52734375 3.72 3949 109.02864074707 18452.52734375 3.72
7913 276.108459472656 36373.86328125 7.34 3974 276.108459472656 36373.86328125 7.34
7914 293.534423828125 3759.82836914062 0.76 3975 293.534423828125 3759.82836914062 0.76
7915 302.942840576172 3783.8955078125 0.76 3976 302.942840576172 3783.8955078125 0.76
7916 344.885498046875 3337.09936523438 0.67 3977 344.885498046875 3337.09936523438 0.67
7917 3978
7918 RECORD_TITLE: MZ:407.2046 | RT:72.2 | grpid:625 | file:2
7919 MS$FOCUSED_ION: PRECURSOR_M/Z 407.204554471595
7920 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
7921 XCMS groupid (grpid): 625
7922 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
7923 PK$NUM_PEAK: 31
7924 PK$PEAK: m/z int. rel.int.
7925 102.055419921875 29241.109375 5.9
7926 104.053215026855 36839.7578125 7.44
7927 109.02864074707 18452.52734375 3.72
7928 111.270988464355 3561.50805664062 0.72
7929 116.052536010742 3233.939453125 0.65
7930 116.070777893066 13699.947265625 2.77
7931 126.055152893066 96099.703125 19.4
7932 127.451728820801 3604.42553710938 0.73
7933 130.050262451172 4331.92431640625 0.87
7934 132.102096557617 40127.29296875 8.1
7935 138.054977416992 495429.3125 100
7936 143.08235168457 5169.75390625 1.04
7937 144.0654296875 110722.25 22.35
7938 144.076126098633 5807.7001953125 1.17
7939 159.075912475586 12614.484375 2.55
7940 161.074722290039 4780.4208984375 0.96
7941 163.027908325195 3617.16259765625 0.73
7942 168.065414428711 104829.1171875 21.16
7943 171.076583862305 7918.15283203125 1.6
7944 173.12809753418 6250.19384765625 1.26
7945 179.168167114258 3541.37573242188 0.71
7946 186.075805664062 92374.96875 18.65
7947 187.071105957031 19836.36328125 4
7948 189.06901550293 20552.5390625 4.15
7949 189.086181640625 6041.65234375 1.22
7950 201.086990356445 23055.71875 4.65
7951 270.140502929688 3485.42749023438 0.7
7952 276.108459472656 36373.86328125 7.34
7953 293.534423828125 3759.82836914062 0.76
7954 302.942840576172 3783.8955078125 0.76
7955 344.885498046875 3337.09936523438 0.67
7956
7957 RECORD_TITLE: MZ:414.2346 | RT:113.6 | grpid:641 | file:1 3979 RECORD_TITLE: MZ:414.2346 | RT:113.6 | grpid:641 | file:1
7958 MS$FOCUSED_ION: PRECURSOR_M/Z 414.234577223874 3980 MS$FOCUSED_ION: PRECURSOR_M/Z 414.234577223874
7959 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 3981 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
7960 XCMS groupid (grpid): 641 3982 XCMS groupid (grpid): 641
7961 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 3983 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
7962 PK$NUM_PEAK: 11 3984 PK$NUM_PEAK: 11
7963 PK$PEAK: m/z int. rel.int. 3985 PK$PEAK: m/z int. rel.int.
7964 101.072120666504 3460.662109375 2.89 3986 101.072120666504 3460.662109375 2.89
7965 130.050003051758 23700.412109375 19.76 3987 130.050003051758 23700.412109375 19.76
7966 143.118316650391 6467.0634765625 5.39 3988 143.118316650391 6467.0634765625 5.39
7971 227.102462768555 13762.5078125 11.47 3993 227.102462768555 13762.5078125 11.47
7972 244.129257202148 119940.1875 100 3994 244.129257202148 119940.1875 100
7973 291.886047363281 3740.046875 3.12 3995 291.886047363281 3740.046875 3.12
7974 299.767974853516 4064.77465820312 3.39 3996 299.767974853516 4064.77465820312 3.39
7975 3997
7976 RECORD_TITLE: MZ:414.2346 | RT:113.6 | grpid:641 | file:1
7977 MS$FOCUSED_ION: PRECURSOR_M/Z 414.234577223874
7978 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
7979 XCMS groupid (grpid): 641
7980 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
7981 PK$NUM_PEAK: 11
7982 PK$PEAK: m/z int. rel.int.
7983 101.072120666504 3460.662109375 2.89
7984 130.050003051758 23700.412109375 19.76
7985 143.118316650391 6467.0634765625 5.39
7986 147.076400756836 57435.73046875 47.89
7987 171.114654541016 3607.89379882812 3.01
7988 187.107620239258 12488.6435546875 10.41
7989 212.347091674805 2953.01245117188 2.46
7990 227.102462768555 13762.5078125 11.47
7991 244.129257202148 119940.1875 100
7992 291.886047363281 3740.046875 3.12
7993 299.767974853516 4064.77465820312 3.39
7994
7995 RECORD_TITLE: MZ:417.2097 | RT:77.5 | grpid:651 | file:2 3998 RECORD_TITLE: MZ:417.2097 | RT:77.5 | grpid:651 | file:2
7996 MS$FOCUSED_ION: PRECURSOR_M/Z 417.20974572592 3999 MS$FOCUSED_ION: PRECURSOR_M/Z 417.20974572592
7997 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424 4000 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
7998 XCMS groupid (grpid): 651 4001 XCMS groupid (grpid): 651
7999 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 4002 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
8000 PK$NUM_PEAK: 50 4003 PK$NUM_PEAK: 50
8001 PK$PEAK: m/z int. rel.int. 4004 PK$PEAK: m/z int. rel.int.
8002 101.071632385254 21183.01171875 8.79 4005 101.071632385254 21183.01171875 8.79
8003 110.024345397949 4356.50732421875 1.81 4006 110.024345397949 4356.50732421875 1.81
8004 115.050491333008 95092.8828125 39.44 4007 115.050491333008 95092.8828125 39.44
8048 325.152770996094 6104.4619140625 2.53 4051 325.152770996094 6104.4619140625 2.53
8049 342.175933837891 6313.189453125 2.62 4052 342.175933837891 6313.189453125 2.62
8050 372.336669921875 3619.55493164062 1.5 4053 372.336669921875 3619.55493164062 1.5
8051 382.172210693359 4940.5458984375 2.05 4054 382.172210693359 4940.5458984375 2.05
8052 4055
8053 RECORD_TITLE: MZ:417.2097 | RT:77.5 | grpid:651 | file:2
8054 MS$FOCUSED_ION: PRECURSOR_M/Z 417.20974572592
8055 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
8056 XCMS groupid (grpid): 651
8057 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
8058 PK$NUM_PEAK: 50
8059 PK$PEAK: m/z int. rel.int.
8060 101.071632385254 21183.01171875 8.79
8061 110.024345397949 4356.50732421875 1.81
8062 115.050491333008 95092.8828125 39.44
8063 115.058029174805 5113.0302734375 2.12
8064 125.035163879395 3798.44970703125 1.58
8065 128.03466796875 7057.6240234375 2.93
8066 129.066192626953 14344.888671875 5.95
8067 132.076797485352 241117.15625 100
8068 136.039596557617 19952.20703125 8.27
8069 138.091293334961 7483.42236328125 3.1
8070 139.050628662109 14222.2255859375 5.9
8071 139.131530761719 3395.9853515625 1.41
8072 153.06575012207 6803.0126953125 2.82
8073 156.076614379883 6305.38037109375 2.62
8074 164.034301757812 8484.1953125 3.52
8075 167.044952392578 8397.5390625 3.48
8076 170.983276367188 3608.68090820312 1.5
8077 181.060546875 27577.30859375 11.44
8078 182.129257202148 23290.46875 9.66
8079 183.112838745117 27057.6171875 11.22
8080 183.282043457031 3755.23095703125 1.56
8081 184.071365356445 23913.513671875 9.92
8082 185.092208862305 13970.9443359375 5.79
8083 198.087966918945 5590.96142578125 2.32
8084 201.086441040039 5095.77099609375 2.11
8085 209.055572509766 59876.9453125 24.83
8086 211.107772827148 12975.3623046875 5.38
8087 213.087799072266 5400.66064453125 2.24
8088 215.114074707031 5145.68017578125 2.13
8089 220.108795166016 14700.2373046875 6.1
8090 221.093078613281 4728.6259765625 1.96
8091 226.082061767578 96564.5859375 40.05
8092 226.604354858398 3716.79638671875 1.54
8093 237.134994506836 4390.27392578125 1.82
8094 238.118011474609 13940.3623046875 5.78
8095 243.108535766602 103141.328125 42.78
8096 263.102355957031 24783.052734375 10.28
8097 266.114227294922 19456.26953125 8.07
8098 279.144805908203 32799.67578125 13.6
8099 280.128326416016 29510.955078125 12.24
8100 283.140472412109 6341.9501953125 2.63
8101 285.156372070312 5746.60009765625 2.38
8102 303.174591064453 3790.90161132812 1.57
8103 304.180053710938 17383.96875 7.21
8104 308.125305175781 15675.556640625 6.5
8105 324.118499755859 8504.177734375 3.53
8106 325.152770996094 6104.4619140625 2.53
8107 342.175933837891 6313.189453125 2.62
8108 372.336669921875 3619.55493164062 1.5
8109 382.172210693359 4940.5458984375 2.05
8110
8111 RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:1 4056 RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:1
8112 MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018 4057 MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018
8113 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322 4058 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
8114 XCMS groupid (grpid): 661 4059 XCMS groupid (grpid): 661
8115 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 4060 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
8116 PK$NUM_PEAK: 11 4061 PK$NUM_PEAK: 11
8117 PK$PEAK: m/z int. rel.int. 4062 PK$PEAK: m/z int. rel.int.
8118 102.055618286133 3558.69995117188 20.47 4063 102.055618286133 3558.69995117188 20.47
8119 120.081420898438 3910.62768554688 22.49 4064 120.081420898438 3910.62768554688 22.49
8120 132.10188293457 4685.72998046875 26.95 4065 132.10188293457 4685.72998046875 26.95
8125 241.255187988281 3994.02172851562 22.97 4070 241.255187988281 3994.02172851562 22.97
8126 243.135986328125 4222.09765625 24.28 4071 243.135986328125 4222.09765625 24.28
8127 339.154357910156 17388.83984375 100 4072 339.154357910156 17388.83984375 100
8128 387.176788330078 4423.681640625 25.44 4073 387.176788330078 4423.681640625 25.44
8129 4074
8130 RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:1
8131 MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018
8132 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
8133 XCMS groupid (grpid): 661
8134 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
8135 PK$NUM_PEAK: 11
8136 PK$PEAK: m/z int. rel.int.
8137 102.055618286133 3558.69995117188 20.47
8138 120.081420898438 3910.62768554688 22.49
8139 132.10188293457 4685.72998046875 26.95
8140 139.996002197266 3161.169921875 18.18
8141 164.107666015625 5133.0185546875 29.52
8142 169.504211425781 3314.57250976562 19.06
8143 230.140182495117 3358.00244140625 19.31
8144 241.255187988281 3994.02172851562 22.97
8145 243.135986328125 4222.09765625 24.28
8146 339.154357910156 17388.83984375 100
8147 387.176788330078 4423.681640625 25.44
8148
8149 RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:2 4075 RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:2
8150 MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018 4076 MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018
8151 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322 4077 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
8152 XCMS groupid (grpid): 661 4078 XCMS groupid (grpid): 661
8153 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 4079 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
8154 PK$NUM_PEAK: 12 4080 PK$NUM_PEAK: 12
8155 PK$PEAK: m/z int. rel.int. 4081 PK$PEAK: m/z int. rel.int.
8156 120.080558776855 4530.3798828125 17.86 4082 120.080558776855 4530.3798828125 17.86
8157 132.1025390625 3071.50122070312 12.11 4083 132.1025390625 3071.50122070312 12.11
8158 152.552886962891 3656.74609375 14.41 4084 152.552886962891 3656.74609375 14.41
8164 339.155120849609 25369.70703125 100 4090 339.155120849609 25369.70703125 100
8165 404.268035888672 3815.27880859375 15.04 4091 404.268035888672 3815.27880859375 15.04
8166 438.548736572266 3631.70874023438 14.32 4092 438.548736572266 3631.70874023438 14.32
8167 442.898986816406 3885.36962890625 15.31 4093 442.898986816406 3885.36962890625 15.31
8168 4094
8169 RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:2
8170 MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018
8171 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
8172 XCMS groupid (grpid): 661
8173 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
8174 PK$NUM_PEAK: 12
8175 PK$PEAK: m/z int. rel.int.
8176 120.080558776855 4530.3798828125 17.86
8177 132.1025390625 3071.50122070312 12.11
8178 152.552886962891 3656.74609375 14.41
8179 164.107437133789 5435.71533203125 21.43
8180 174.759521484375 3360.31762695312 13.25
8181 243.135345458984 3760.61889648438 14.82
8182 244.20588684082 3930.2548828125 15.49
8183 267.45654296875 4267.03759765625 16.82
8184 339.155120849609 25369.70703125 100
8185 404.268035888672 3815.27880859375 15.04
8186 438.548736572266 3631.70874023438 14.32
8187 442.898986816406 3885.36962890625 15.31
8188
8189 RECORD_TITLE: MZ:423.1908 | RT:84.2 | grpid:664 | file:1 4095 RECORD_TITLE: MZ:423.1908 | RT:84.2 | grpid:664 | file:1
8190 MS$FOCUSED_ION: PRECURSOR_M/Z 423.190755443941 4096 MS$FOCUSED_ION: PRECURSOR_M/Z 423.190755443941
8191 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 4097 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
8192 XCMS groupid (grpid): 664 4098 XCMS groupid (grpid): 664
8193 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 4099 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
8194 PK$NUM_PEAK: 25 4100 PK$NUM_PEAK: 25
8195 PK$PEAK: m/z int. rel.int. 4101 PK$PEAK: m/z int. rel.int.
8196 101.071411132812 46732.83203125 5.16 4102 101.071411132812 46732.83203125 5.16
8197 102.055374145508 88983.625 9.83 4103 102.055374145508 88983.625 9.83
8198 103.054443359375 24983.80859375 2.76 4104 103.054443359375 24983.80859375 2.76
8217 258.108184814453 74684.1171875 8.25 4123 258.108184814453 74684.1171875 8.25
8218 276.116180419922 4201.1201171875 0.46 4124 276.116180419922 4201.1201171875 0.46
8219 277.118377685547 22414.9140625 2.48 4125 277.118377685547 22414.9140625 2.48
8220 410.809265136719 3803.65478515625 0.42 4126 410.809265136719 3803.65478515625 0.42
8221 4127
8222 RECORD_TITLE: MZ:423.1908 | RT:84.2 | grpid:664 | file:1
8223 MS$FOCUSED_ION: PRECURSOR_M/Z 423.190755443941
8224 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
8225 XCMS groupid (grpid): 664
8226 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
8227 PK$NUM_PEAK: 25
8228 PK$PEAK: m/z int. rel.int.
8229 101.071411132812 46732.83203125 5.16
8230 102.055374145508 88983.625 9.83
8231 103.054443359375 24983.80859375 2.76
8232 105.530052185059 3419.52978515625 0.38
8233 110.183616638184 3628.88647460938 0.4
8234 120.081016540527 905217.25 100
8235 129.066268920898 31941.962890625 3.53
8236 130.049987792969 396376.3125 43.79
8237 131.049407958984 5914.91162109375 0.65
8238 147.076416015625 280807.375 31.02
8239 172.265274047852 3955.26342773438 0.44
8240 186.091079711914 48435.109375 5.35
8241 195.076812744141 14915.5986328125 1.65
8242 204.101287841797 5574.19091796875 0.62
8243 206.006805419922 3512.30712890625 0.39
8244 213.086929321289 7143.0380859375 0.79
8245 223.071517944336 24099.07421875 2.66
8246 231.111724853516 4500.54296875 0.5
8247 240.097366333008 25176.005859375 2.78
8248 241.081497192383 67114.1484375 7.41
8249 249.123306274414 153377.234375 16.94
8250 258.108184814453 74684.1171875 8.25
8251 276.116180419922 4201.1201171875 0.46
8252 277.118377685547 22414.9140625 2.48
8253 410.809265136719 3803.65478515625 0.42
8254
8255 RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:1 4128 RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:1
8256 MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444 4129 MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444
8257 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434 4130 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434
8258 XCMS groupid (grpid): 678 4131 XCMS groupid (grpid): 678
8259 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 4132 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
8260 PK$NUM_PEAK: 43 4133 PK$NUM_PEAK: 43
8261 PK$PEAK: m/z int. rel.int. 4134 PK$PEAK: m/z int. rel.int.
8262 100.719017028809 3763.74951171875 0.57 4135 100.719017028809 3763.74951171875 0.57
8263 109.076595306396 20442.921875 3.11 4136 109.076595306396 20442.921875 3.11
8264 110.071876525879 18479.02734375 2.81 4137 110.071876525879 18479.02734375 2.81
8301 328.149810791016 4235.30517578125 0.64 4174 328.149810791016 4235.30517578125 0.64
8302 429.13703918457 48336.736328125 7.35 4175 429.13703918457 48336.736328125 7.35
8303 429.189208984375 7144.87353515625 1.09 4176 429.189208984375 7144.87353515625 1.09
8304 443.335296630859 3914.4736328125 0.6 4177 443.335296630859 3914.4736328125 0.6
8305 4178
8306 RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:1
8307 MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444
8308 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434
8309 XCMS groupid (grpid): 678
8310 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
8311 PK$NUM_PEAK: 43
8312 PK$PEAK: m/z int. rel.int.
8313 100.719017028809 3763.74951171875 0.57
8314 109.076595306396 20442.921875 3.11
8315 110.071876525879 18479.02734375 2.81
8316 112.021877288818 72387.22265625 11.01
8317 114.025039672852 16686.34765625 2.54
8318 114.037719726562 11003.4890136719 1.67
8319 122.071762084961 6811.41235351562 1.04
8320 126.549896240234 3256.05395507812 0.5
8321 127.032592773438 448684.75 68.27
8322 128.040390014648 657266.875 100
8323 129.048179626465 55547.58203125 8.45
8324 136.077117919922 5078.5029296875 0.77
8325 136.087356567383 18493.7109375 2.81
8326 137.094940185547 28210.2763671875 4.29
8327 138.102676391602 25823.4453125 3.93
8328 139.032333374023 74346.296875 11.31
8329 140.147064208984 3347.60473632812 0.51
8330 141.048072814941 133764.0234375 20.35
8331 145.079452514648 3976.85620117188 0.61
8332 155.081420898438 31612.9091796875 4.81
8333 156.059188842773 3926.3798828125 0.6
8334 160.03018951416 27253.384765625 4.15
8335 164.081840515137 6521.48608398438 0.99
8336 167.02758026123 7541.39672851562 1.15
8337 168.059814453125 8062.05712890625 1.23
8338 169.067504882812 5221.84265136719 0.79
8339 170.074600219727 141300.9453125 21.5
8340 182.092414855957 361618.75 55.02
8341 184.108306884766 20098.4853515625 3.06
8342 185.037666320801 78874.28125 12
8343 200.7451171875 3717.48681640625 0.57
8344 208.914321899414 3762.73291015625 0.57
8345 212.58805847168 3808.69091796875 0.58
8346 214.06436920166 39215.94140625 5.97
8347 215.071594238281 30723.140625 4.67
8348 215.073211669922 13744.177734375 2.09
8349 216.080017089844 236565.921875 35.99
8350 217.347595214844 4307.0146484375 0.66
8351 220.97737121582 4221.736328125 0.64
8352 328.149810791016 4235.30517578125 0.64
8353 429.13703918457 48336.736328125 7.35
8354 429.189208984375 7144.87353515625 1.09
8355 443.335296630859 3914.4736328125 0.6
8356
8357 RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:2 4179 RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:2
8358 MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444 4180 MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444
8359 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434 4181 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434
8360 XCMS groupid (grpid): 678 4182 XCMS groupid (grpid): 678
8361 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 4183 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
8362 PK$NUM_PEAK: 45 4184 PK$NUM_PEAK: 45
8363 PK$PEAK: m/z int. rel.int. 4185 PK$PEAK: m/z int. rel.int.
8364 100.022125244141 4625.44140625 0.61 4186 100.022125244141 4625.44140625 0.61
8365 107.576271057129 4735.4990234375 0.62 4187 107.576271057129 4735.4990234375 0.62
8366 109.076454162598 20519.05859375 2.68 4188 109.076454162598 20519.05859375 2.68
8405 215.072593688965 25522.125 3.34 4227 215.072593688965 25522.125 3.34
8406 216.080032348633 244054.8359375 31.93 4228 216.080032348633 244054.8359375 31.93
8407 429.137741088867 48286.349609375 6.32 4229 429.137741088867 48286.349609375 6.32
8408 429.190673828125 6378.42626953125 0.83 4230 429.190673828125 6378.42626953125 0.83
8409 4231
8410 RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:2
8411 MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444
8412 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434
8413 XCMS groupid (grpid): 678
8414 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
8415 PK$NUM_PEAK: 45
8416 PK$PEAK: m/z int. rel.int.
8417 100.022125244141 4625.44140625 0.61
8418 107.576271057129 4735.4990234375 0.62
8419 109.076454162598 20519.05859375 2.68
8420 110.071571350098 11008.3984375 1.44
8421 110.401245117188 3418.24340820312 0.45
8422 112.021862030029 87604.24609375 11.46
8423 113.366981506348 3165.77563476562 0.41
8424 114.024726867676 6157.892578125 0.81
8425 114.03742980957 12645.9365234375 1.65
8426 115.541198730469 3385.00244140625 0.44
8427 121.469749450684 3152.97924804688 0.41
8428 122.071521759033 6221.669921875 0.81
8429 126.233474731445 3327.49194335938 0.44
8430 127.032573699951 493592.96875 64.58
8431 128.040382385254 764253.75 100
8432 129.048187255859 59057.240234375 7.73
8433 129.066558837891 4622.013671875 0.6
8434 131.77490234375 3932.56909179688 0.51
8435 136.077026367188 5215.736328125 0.68
8436 136.086791992188 24540.8828125 3.21
8437 137.094818115234 36608.92578125 4.79
8438 138.102523803711 30790.3271484375 4.03
8439 139.032440185547 79956.83984375 10.46
8440 140.118263244629 5251.27661132812 0.69
8441 141.048011779785 153528.84375 20.09
8442 142.019592285156 3923.31298828125 0.51
8443 155.081085205078 37450.2578125 4.9
8444 155.081878662109 42803.56640625 5.6
8445 156.059112548828 3953.724609375 0.52
8446 158.311553955078 3326.94677734375 0.44
8447 160.02978515625 27990.0966796875 3.66
8448 160.364395141602 3934.6845703125 0.51
8449 164.081848144531 7248.45434570312 0.95
8450 167.027755737305 11118.9333496094 1.45
8451 168.05908203125 4920.30078125 0.64
8452 170.074562072754 167438.1875 21.91
8453 182.092376708984 389782 51
8454 184.107955932617 24972.748046875 3.27
8455 185.037872314453 87189.30859375 11.41
8456 192.237030029297 4258.80029296875 0.56
8457 214.063896179199 41023.2734375 5.37
8458 215.072593688965 25522.125 3.34
8459 216.080032348633 244054.8359375 31.93
8460 429.137741088867 48286.349609375 6.32
8461 429.190673828125 6378.42626953125 0.83
8462
8463 RECORD_TITLE: MZ:436.215 | RT:113.6 | grpid:699 | file:1 4232 RECORD_TITLE: MZ:436.215 | RT:113.6 | grpid:699 | file:1
8464 MS$FOCUSED_ION: PRECURSOR_M/Z 436.215002909334 4233 MS$FOCUSED_ION: PRECURSOR_M/Z 436.215002909334
8465 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 4234 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
8466 XCMS groupid (grpid): 699 4235 XCMS groupid (grpid): 699
8467 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 4236 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
8468 PK$NUM_PEAK: 10 4237 PK$NUM_PEAK: 10
8469 PK$PEAK: m/z int. rel.int. 4238 PK$PEAK: m/z int. rel.int.
8470 114.550689697266 3498.04321289062 3.12 4239 114.550689697266 3498.04321289062 3.12
8471 126.055046081543 4136.9013671875 3.69 4240 126.055046081543 4136.9013671875 3.69
8472 198.05632019043 3261.10668945312 2.91 4241 198.05632019043 3261.10668945312 2.91
8476 308.725555419922 3355.22119140625 3 4245 308.725555419922 3355.22119140625 3
8477 391.194641113281 36035.12109375 32.18 4246 391.194641113281 36035.12109375 32.18
8478 419.187896728516 22114.62890625 19.75 4247 419.187896728516 22114.62890625 19.75
8479 436.216918945312 111983.46875 100 4248 436.216918945312 111983.46875 100
8480 4249
8481 RECORD_TITLE: MZ:436.215 | RT:113.6 | grpid:699 | file:1
8482 MS$FOCUSED_ION: PRECURSOR_M/Z 436.215002909334
8483 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
8484 XCMS groupid (grpid): 699
8485 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
8486 PK$NUM_PEAK: 10
8487 PK$PEAK: m/z int. rel.int.
8488 114.550689697266 3498.04321289062 3.12
8489 126.055046081543 4136.9013671875 3.69
8490 198.05632019043 3261.10668945312 2.91
8491 211.105438232422 20831.2734375 18.6
8492 238.933578491211 3566.369140625 3.18
8493 308.157409667969 49625.7265625 44.32
8494 308.725555419922 3355.22119140625 3
8495 391.194641113281 36035.12109375 32.18
8496 419.187896728516 22114.62890625 19.75
8497 436.216918945312 111983.46875 100
8498
8499 RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:1 4250 RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:1
8500 MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482 4251 MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482
8501 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066 4252 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066
8502 XCMS groupid (grpid): 705 4253 XCMS groupid (grpid): 705
8503 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 4254 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
8504 PK$NUM_PEAK: 10 4255 PK$NUM_PEAK: 10
8505 PK$PEAK: m/z int. rel.int. 4256 PK$PEAK: m/z int. rel.int.
8506 132.101959228516 26250.365234375 82.02 4257 132.101959228516 26250.365234375 82.02
8507 147.764419555664 3555.626953125 11.11 4258 147.764419555664 3555.626953125 11.11
8508 173.128616333008 14910.4609375 46.59 4259 173.128616333008 14910.4609375 46.59
8512 272.117065429688 3352.75439453125 10.48 4263 272.117065429688 3352.75439453125 10.48
8513 338.132080078125 19161.25 59.87 4264 338.132080078125 19161.25 59.87
8514 434.605041503906 3691.54809570312 11.53 4265 434.605041503906 3691.54809570312 11.53
8515 437.200073242188 32005.328125 100 4266 437.200073242188 32005.328125 100
8516 4267
8517 RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:1
8518 MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482
8519 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066
8520 XCMS groupid (grpid): 705
8521 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
8522 PK$NUM_PEAK: 10
8523 PK$PEAK: m/z int. rel.int.
8524 132.101959228516 26250.365234375 82.02
8525 147.764419555664 3555.626953125 11.11
8526 173.128616333008 14910.4609375 46.59
8527 219.134216308594 19101.32421875 59.68
8528 237.121032714844 7274.22998046875 22.73
8529 241.079193115234 6411.599609375 20.03
8530 272.117065429688 3352.75439453125 10.48
8531 338.132080078125 19161.25 59.87
8532 434.605041503906 3691.54809570312 11.53
8533 437.200073242188 32005.328125 100
8534
8535 RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:2 4268 RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:2
8536 MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482 4269 MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482
8537 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066 4270 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066
8538 XCMS groupid (grpid): 705 4271 XCMS groupid (grpid): 705
8539 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 4272 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
8540 PK$NUM_PEAK: 17 4273 PK$NUM_PEAK: 17
8541 PK$PEAK: m/z int. rel.int. 4274 PK$PEAK: m/z int. rel.int.
8542 101.581962585449 3264.87109375 10.21 4275 101.581962585449 3264.87109375 10.21
8543 116.071166992188 3482.65063476562 10.89 4276 116.071166992188 3482.65063476562 10.89
8544 132.102020263672 19473.271484375 60.91 4277 132.102020263672 19473.271484375 60.91
8555 319.409149169922 3631.1552734375 11.36 4288 319.409149169922 3631.1552734375 11.36
8556 328.813140869141 3904.8525390625 12.21 4289 328.813140869141 3904.8525390625 12.21
8557 338.132141113281 23234.115234375 72.68 4290 338.132141113281 23234.115234375 72.68
8558 437.202575683594 31969.298828125 100 4291 437.202575683594 31969.298828125 100
8559 4292
8560 RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:2
8561 MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482
8562 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066
8563 XCMS groupid (grpid): 705
8564 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
8565 PK$NUM_PEAK: 17
8566 PK$PEAK: m/z int. rel.int.
8567 101.581962585449 3264.87109375 10.21
8568 116.071166992188 3482.65063476562 10.89
8569 132.102020263672 19473.271484375 60.91
8570 140.506622314453 3661.59790039062 11.45
8571 166.32194519043 3513.9169921875 10.99
8572 173.128753662109 15184.3408203125 47.5
8573 190.630355834961 3462.4130859375 10.83
8574 219.134170532227 18775.388671875 58.73
8575 223.021774291992 3237.18212890625 10.13
8576 237.121124267578 13793.3681640625 43.15
8577 241.079345703125 14506.5341796875 45.38
8578 272.986541748047 3474.1796875 10.87
8579 298.806793212891 3269.32861328125 10.23
8580 319.409149169922 3631.1552734375 11.36
8581 328.813140869141 3904.8525390625 12.21
8582 338.132141113281 23234.115234375 72.68
8583 437.202575683594 31969.298828125 100
8584
8585 RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:1 4293 RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:1
8586 MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994 4294 MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994
8587 AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446 4295 AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446
8588 XCMS groupid (grpid): 739 4296 XCMS groupid (grpid): 739
8589 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 4297 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
8590 PK$NUM_PEAK: 4 4298 PK$NUM_PEAK: 4
8591 PK$PEAK: m/z int. rel.int. 4299 PK$PEAK: m/z int. rel.int.
8592 173.128677368164 4687.68310546875 10.24 4300 173.128677368164 4687.68310546875 10.24
8593 242.185913085938 4649.87841796875 10.16 4301 242.185913085938 4649.87841796875 10.16
8594 431.172515869141 3883.38818359375 8.48 4302 431.172515869141 3883.38818359375 8.48
8595 452.188873291016 45768.69140625 100 4303 452.188873291016 45768.69140625 100
8596 4304
8597 RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:1
8598 MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994
8599 AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446
8600 XCMS groupid (grpid): 739
8601 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
8602 PK$NUM_PEAK: 4
8603 PK$PEAK: m/z int. rel.int.
8604 173.128677368164 4687.68310546875 10.24
8605 242.185913085938 4649.87841796875 10.16
8606 431.172515869141 3883.38818359375 8.48
8607 452.188873291016 45768.69140625 100
8608
8609 RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:2 4305 RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:2
8610 MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994 4306 MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994
8611 AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446 4307 AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446
8612 XCMS groupid (grpid): 739 4308 XCMS groupid (grpid): 739
8613 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 4309 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
8614 PK$NUM_PEAK: 7 4310 PK$NUM_PEAK: 7
8615 PK$PEAK: m/z int. rel.int. 4311 PK$PEAK: m/z int. rel.int.
8616 102.97029876709 3784.47021484375 9.16 4312 102.97029876709 3784.47021484375 9.16
8617 104.049896240234 3122.90185546875 7.56 4313 104.049896240234 3122.90185546875 7.56
8618 116.335182189941 3076.12817382812 7.45 4314 116.335182189941 3076.12817382812 7.45
8619 116.576026916504 2942.82885742188 7.12 4315 116.576026916504 2942.82885742188 7.12
8620 173.128372192383 19179.625 46.43 4316 173.128372192383 19179.625 46.43
8621 183.460662841797 3233.1337890625 7.83 4317 183.460662841797 3233.1337890625 7.83
8622 452.1904296875 41310.8359375 100 4318 452.1904296875 41310.8359375 100
8623 4319
8624 RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:2
8625 MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994
8626 AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446
8627 XCMS groupid (grpid): 739
8628 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
8629 PK$NUM_PEAK: 7
8630 PK$PEAK: m/z int. rel.int.
8631 102.97029876709 3784.47021484375 9.16
8632 104.049896240234 3122.90185546875 7.56
8633 116.335182189941 3076.12817382812 7.45
8634 116.576026916504 2942.82885742188 7.12
8635 173.128372192383 19179.625 46.43
8636 183.460662841797 3233.1337890625 7.83
8637 452.1904296875 41310.8359375 100
8638
8639 RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:1 4320 RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:1
8640 MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101 4321 MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101
8641 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 4322 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
8642 XCMS groupid (grpid): 757 4323 XCMS groupid (grpid): 757
8643 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 4324 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
8644 PK$NUM_PEAK: 6 4325 PK$NUM_PEAK: 6
8645 PK$PEAK: m/z int. rel.int. 4326 PK$PEAK: m/z int. rel.int.
8646 112.037246704102 77182.6015625 4.57 4327 112.037246704102 77182.6015625 4.57
8647 150.591278076172 5008.4482421875 0.3 4328 150.591278076172 5008.4482421875 0.3
8648 153.052520751953 54224.6796875 3.21 4329 153.052520751953 54224.6796875 3.21
8649 194.079025268555 6284.025390625 0.37 4330 194.079025268555 6284.025390625 0.37
8650 224.089447021484 78458.5234375 4.65 4331 224.089447021484 78458.5234375 4.65
8651 242.099761962891 1689058.875 100 4332 242.099761962891 1689058.875 100
8652 4333
8653 RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:1
8654 MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101
8655 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
8656 XCMS groupid (grpid): 757
8657 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
8658 PK$NUM_PEAK: 6
8659 PK$PEAK: m/z int. rel.int.
8660 112.037246704102 77182.6015625 4.57
8661 150.591278076172 5008.4482421875 0.3
8662 153.052520751953 54224.6796875 3.21
8663 194.079025268555 6284.025390625 0.37
8664 224.089447021484 78458.5234375 4.65
8665 242.099761962891 1689058.875 100
8666
8667 RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:2 4334 RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:2
8668 MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101 4335 MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101
8669 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 4336 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
8670 XCMS groupid (grpid): 757 4337 XCMS groupid (grpid): 757
8671 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 4338 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
8672 PK$NUM_PEAK: 9 4339 PK$NUM_PEAK: 9
8673 PK$PEAK: m/z int. rel.int. 4340 PK$PEAK: m/z int. rel.int.
8674 108.938446044922 3487.57153320312 0.29 4341 108.938446044922 3487.57153320312 0.29
8675 110.10814666748 3973.40063476562 0.33 4342 110.10814666748 3973.40063476562 0.33
8676 112.037155151367 50994.21484375 4.27 4343 112.037155151367 50994.21484375 4.27
8679 194.078918457031 4671.78271484375 0.39 4346 194.078918457031 4671.78271484375 0.39
8680 224.089462280273 48872.16015625 4.09 4347 224.089462280273 48872.16015625 4.09
8681 242.09977722168 1194436.5 100 4348 242.09977722168 1194436.5 100
8682 483.839416503906 4609.6552734375 0.39 4349 483.839416503906 4609.6552734375 0.39
8683 4350
8684 RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:2
8685 MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101
8686 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
8687 XCMS groupid (grpid): 757
8688 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
8689 PK$NUM_PEAK: 9
8690 PK$PEAK: m/z int. rel.int.
8691 108.938446044922 3487.57153320312 0.29
8692 110.10814666748 3973.40063476562 0.33
8693 112.037155151367 50994.21484375 4.27
8694 143.304336547852 4037.703125 0.34
8695 153.052108764648 29027.23828125 2.43
8696 194.078918457031 4671.78271484375 0.39
8697 224.089462280273 48872.16015625 4.09
8698 242.09977722168 1194436.5 100
8699 483.839416503906 4609.6552734375 0.39
8700
8701 RECORD_TITLE: MZ:462.2212 | RT:57.7 | grpid:759 | file:2 4351 RECORD_TITLE: MZ:462.2212 | RT:57.7 | grpid:759 | file:2
8702 MS$FOCUSED_ION: PRECURSOR_M/Z 462.22122959389 4352 MS$FOCUSED_ION: PRECURSOR_M/Z 462.22122959389
8703 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356 4353 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356
8704 XCMS groupid (grpid): 759 4354 XCMS groupid (grpid): 759
8705 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 4355 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
8706 PK$NUM_PEAK: 33 4356 PK$NUM_PEAK: 33
8707 PK$PEAK: m/z int. rel.int. 4357 PK$PEAK: m/z int. rel.int.
8708 102.055290222168 25408.091796875 7.69 4358 102.055290222168 25408.091796875 7.69
8709 114.073616027832 4833.80419921875 1.46 4359 114.073616027832 4833.80419921875 1.46
8710 115.087074279785 4629.81689453125 1.4 4360 115.087074279785 4629.81689453125 1.4
8737 272.124145507812 107939.2109375 32.66 4387 272.124145507812 107939.2109375 32.66
8738 274.102722167969 5811.99951171875 1.76 4388 274.102722167969 5811.99951171875 1.76
8739 288.119079589844 46286.41015625 14.01 4389 288.119079589844 46286.41015625 14.01
8740 359.028900146484 14643.9267578125 4.43 4390 359.028900146484 14643.9267578125 4.43
8741 4391
8742 RECORD_TITLE: MZ:462.2212 | RT:57.7 | grpid:759 | file:2
8743 MS$FOCUSED_ION: PRECURSOR_M/Z 462.22122959389
8744 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356
8745 XCMS groupid (grpid): 759
8746 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
8747 PK$NUM_PEAK: 33
8748 PK$PEAK: m/z int. rel.int.
8749 102.055290222168 25408.091796875 7.69
8750 114.073616027832 4833.80419921875 1.46
8751 115.087074279785 4629.81689453125 1.4
8752 116.070701599121 7154.1357421875 2.16
8753 118.086708068848 16256.9169921875 4.92
8754 120.065902709961 45274.0078125 13.7
8755 127.086898803711 6351.52294921875 1.92
8756 129.102325439453 330451.9375 100
8757 130.050109863281 20902.541015625 6.33
8758 139.086563110352 4282.58251953125 1.3
8759 141.065887451172 19794.552734375 5.99
8760 143.081634521484 4180.470703125 1.27
8761 145.060836791992 12183.693359375 3.69
8762 155.082183837891 6239.6240234375 1.89
8763 155.117782592773 16064.8671875 4.86
8764 157.097106933594 126526.3125 38.29
8765 159.076431274414 88771.7109375 26.86
8766 169.824691772461 3394.9814453125 1.03
8767 173.09196472168 47060.4453125 14.24
8768 175.107482910156 14841.31640625 4.49
8769 183.076766967773 6105.44970703125 1.85
8770 183.113021850586 14382.08203125 4.35
8771 187.071426391602 43003.76171875 13.01
8772 187.107849121094 41273.53125 12.49
8773 191.102890014648 6334.61572265625 1.92
8774 215.102142333984 27825.716796875 8.42
8775 252.097564697266 4154.2255859375 1.26
8776 262.139984130859 4305.97509765625 1.3
8777 270.107604980469 18771.7109375 5.68
8778 272.124145507812 107939.2109375 32.66
8779 274.102722167969 5811.99951171875 1.76
8780 288.119079589844 46286.41015625 14.01
8781 359.028900146484 14643.9267578125 4.43
8782
8783 RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:1 4392 RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:1
8784 MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819 4393 MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819
8785 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 4394 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
8786 XCMS groupid (grpid): 787 4395 XCMS groupid (grpid): 787
8787 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 4396 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
8788 PK$NUM_PEAK: 25 4397 PK$NUM_PEAK: 25
8789 PK$PEAK: m/z int. rel.int. 4398 PK$PEAK: m/z int. rel.int.
8790 102.055404663086 20465.25 11.34 4399 102.055404663086 20465.25 11.34
8791 102.06177520752 3275.78784179688 1.82 4400 102.06177520752 3275.78784179688 1.82
8792 103.278198242188 3364.96044921875 1.86 4401 103.278198242188 3364.96044921875 1.86
8811 276.075775146484 5057.33740234375 2.8 4420 276.075775146484 5057.33740234375 2.8
8812 292.791442871094 3937.0400390625 2.18 4421 292.791442871094 3937.0400390625 2.18
8813 302.142669677734 24162.619140625 13.39 4422 302.142669677734 24162.619140625 13.39
8814 396.660095214844 3955.03051757812 2.19 4423 396.660095214844 3955.03051757812 2.19
8815 4424
8816 RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:1
8817 MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819
8818 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
8819 XCMS groupid (grpid): 787
8820 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
8821 PK$NUM_PEAK: 25
8822 PK$PEAK: m/z int. rel.int.
8823 102.055404663086 20465.25 11.34
8824 102.06177520752 3275.78784179688 1.82
8825 103.278198242188 3364.96044921875 1.86
8826 112.885681152344 3330.005859375 1.85
8827 116.070892333984 18159.37890625 10.06
8828 126.054763793945 43490.20703125 24.1
8829 127.058601379395 15861.7431640625 8.79
8830 130.049987792969 19434.638671875 10.77
8831 131.052932739258 3582.9775390625 1.99
8832 138.054931640625 180482.1875 100
8833 139.058502197266 99697.390625 55.24
8834 144.065490722656 49917.9921875 27.66
8835 145.068832397461 21013.943359375 11.64
8836 148.06037902832 60128.3203125 33.32
8837 149.063781738281 16193.435546875 8.97
8838 164.992126464844 3413.22827148438 1.89
8839 168.065734863281 34263.20703125 18.98
8840 169.069137573242 19527.5078125 10.82
8841 186.076034545898 28047.16015625 15.54
8842 187.079391479492 15926.552734375 8.82
8843 218.489898681641 3360.4560546875 1.86
8844 276.075775146484 5057.33740234375 2.8
8845 292.791442871094 3937.0400390625 2.18
8846 302.142669677734 24162.619140625 13.39
8847 396.660095214844 3955.03051757812 2.19
8848
8849 RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:2 4425 RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:2
8850 MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819 4426 MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819
8851 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 4427 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
8852 XCMS groupid (grpid): 787 4428 XCMS groupid (grpid): 787
8853 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 4429 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
8854 PK$NUM_PEAK: 27 4430 PK$NUM_PEAK: 27
8855 PK$PEAK: m/z int. rel.int. 4431 PK$PEAK: m/z int. rel.int.
8856 102.055328369141 21638.3720703125 9.68 4432 102.055328369141 21638.3720703125 9.68
8857 103.568260192871 3338.787109375 1.49 4433 103.568260192871 3338.787109375 1.49
8858 109.02855682373 5442.65234375 2.43 4434 109.02855682373 5442.65234375 2.43
8879 301.13948059082 13626.3889160156 6.09 4455 301.13948059082 13626.3889160156 6.09
8880 302.141830444336 26676.0341796875 11.93 4456 302.141830444336 26676.0341796875 11.93
8881 360.640808105469 4196.35400390625 1.88 4457 360.640808105469 4196.35400390625 1.88
8882 480.125091552734 3905.12133789062 1.75 4458 480.125091552734 3905.12133789062 1.75
8883 4459
8884 RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:2
8885 MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819
8886 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
8887 XCMS groupid (grpid): 787
8888 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
8889 PK$NUM_PEAK: 27
8890 PK$PEAK: m/z int. rel.int.
8891 102.055328369141 21638.3720703125 9.68
8892 103.568260192871 3338.787109375 1.49
8893 109.02855682373 5442.65234375 2.43
8894 116.070835113525 21049.765625 9.41
8895 117.074157714844 4382.4052734375 1.96
8896 126.055213928223 41902.8525390625 18.74
8897 127.058479309082 14950.4484863281 6.69
8898 130.050033569336 14948.8615722656 6.69
8899 138.054969787598 223585.640625 100
8900 139.058395385742 101133.3359375 45.23
8901 144.065582275391 54659.2109375 24.45
8902 145.068962097168 24206.9794921875 10.83
8903 148.060363769531 70912.591796875 31.72
8904 149.06404876709 22971.0654296875 10.27
8905 168.065612792969 34680.978515625 15.51
8906 169.069068908691 26441.759765625 11.83
8907 186.076217651367 28306.1328125 12.66
8908 187.079689025879 22004.34375 9.84
8909 199.405822753906 3979.18115234375 1.78
8910 241.122634887695 3873.60595703125 1.73
8911 259.666381835938 4058.85961914062 1.82
8912 267.132629394531 3835.806640625 1.72
8913 276.075805664062 5290.05908203125 2.37
8914 301.13948059082 13626.3889160156 6.09
8915 302.141830444336 26676.0341796875 11.93
8916 360.640808105469 4196.35400390625 1.88
8917 480.125091552734 3905.12133789062 1.75
8918
8919 RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:1 4460 RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:1
8920 MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989 4461 MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989
8921 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 4462 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
8922 XCMS groupid (grpid): 812 4463 XCMS groupid (grpid): 812
8923 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 4464 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
8924 PK$NUM_PEAK: 6 4465 PK$NUM_PEAK: 6
8925 PK$PEAK: m/z int. rel.int. 4466 PK$PEAK: m/z int. rel.int.
8926 103.690208435059 5716.66162109375 0.05 4467 103.690208435059 5716.66162109375 0.05
8927 112.050834655762 10987300 100 4468 112.050834655762 10987300 100
8928 174.621200561523 5244.80419921875 0.05 4469 174.621200561523 5244.80419921875 0.05
8929 200.266555786133 5990.37744140625 0.05 4470 200.266555786133 5990.37744140625 0.05
8930 244.092468261719 104115.34375 0.95 4471 244.092468261719 104115.34375 0.95
8931 448.8837890625 6051.86181640625 0.06 4472 448.8837890625 6051.86181640625 0.06
8932 4473
8933 RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:1
8934 MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989
8935 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
8936 XCMS groupid (grpid): 812
8937 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
8938 PK$NUM_PEAK: 6
8939 PK$PEAK: m/z int. rel.int.
8940 103.690208435059 5716.66162109375 0.05
8941 112.050834655762 10987300 100
8942 174.621200561523 5244.80419921875 0.05
8943 200.266555786133 5990.37744140625 0.05
8944 244.092468261719 104115.34375 0.95
8945 448.8837890625 6051.86181640625 0.06
8946
8947 RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:2 4474 RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:2
8948 MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989 4475 MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989
8949 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 4476 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
8950 XCMS groupid (grpid): 812 4477 XCMS groupid (grpid): 812
8951 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 4478 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
8952 PK$NUM_PEAK: 3
8953 PK$PEAK: m/z int. rel.int.
8954 112.050857543945 12582074 100
8955 244.092895507812 124155.421875 0.99
8956 294.906677246094 6473.75732421875 0.05
8957
8958 RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:2
8959 MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989
8960 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
8961 XCMS groupid (grpid): 812
8962 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
8963 PK$NUM_PEAK: 3 4479 PK$NUM_PEAK: 3
8964 PK$PEAK: m/z int. rel.int. 4480 PK$PEAK: m/z int. rel.int.
8965 112.050857543945 12582074 100 4481 112.050857543945 12582074 100
8966 244.092895507812 124155.421875 0.99 4482 244.092895507812 124155.421875 0.99
8967 294.906677246094 6473.75732421875 0.05 4483 294.906677246094 6473.75732421875 0.05
8968 4484
8969 RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:1 4485 RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:1
8970 MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669 4486 MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669
8971 AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528 4487 AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528
8972 XCMS groupid (grpid): 830 4488 XCMS groupid (grpid): 830
8973 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 4489 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
8974 PK$NUM_PEAK: 31 4490 PK$NUM_PEAK: 31
8975 PK$PEAK: m/z int. rel.int. 4491 PK$PEAK: m/z int. rel.int.
8976 102.055335998535 154721.296875 15 4492 102.055335998535 154721.296875 15
8977 102.392883300781 3496.21337890625 0.34 4493 102.392883300781 3496.21337890625 0.34
8978 108.04434967041 4591.63720703125 0.45 4494 108.04434967041 4591.63720703125 0.45
9003 301.138977050781 93043.8828125 9.02 4519 301.138977050781 93043.8828125 9.02
9004 319.864624023438 4290.947265625 0.42 4520 319.864624023438 4290.947265625 0.42
9005 329.134429931641 7357.294921875 0.71 4521 329.134429931641 7357.294921875 0.71
9006 426.685913085938 4104.65283203125 0.4 4522 426.685913085938 4104.65283203125 0.4
9007 4523
9008 RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:1
9009 MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669
9010 AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528
9011 XCMS groupid (grpid): 830
9012 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
9013 PK$NUM_PEAK: 31
9014 PK$PEAK: m/z int. rel.int.
9015 102.055335998535 154721.296875 15
9016 102.392883300781 3496.21337890625 0.34
9017 108.04434967041 4591.63720703125 0.45
9018 109.028770446777 37006.1171875 3.59
9019 112.050483703613 5202.08544921875 0.5
9020 114.055534362793 7487.91796875 0.73
9021 116.070945739746 152841.71875 14.82
9022 126.055137634277 384054.9375 37.24
9023 127.038932800293 16765.65234375 1.63
9024 130.049896240234 134547.890625 13.05
9025 131.064346313477 4367.2939453125 0.42
9026 133.538024902344 3557.1923828125 0.34
9027 134.355972290039 4310.93603515625 0.42
9028 138.054977416992 1031208.0625 100
9029 140.379119873047 4150.32763671875 0.4
9030 144.054061889648 6955.7412109375 0.67
9031 144.065582275391 279825.71875 27.14
9032 148.060394287109 517862.25 50.22
9033 168.051147460938 6748.05224609375 0.65
9034 168.065536499023 166781.046875 16.17
9035 186.076080322266 123645.5625 11.99
9036 219.097274780273 9423.3818359375 0.91
9037 230.102645874023 6362.16259765625 0.62
9038 258.096160888672 9424.5302734375 0.91
9039 285.323272705078 4496.87939453125 0.44
9040 291.116821289062 6737.97021484375 0.65
9041 301.107269287109 5462.4970703125 0.53
9042 301.138977050781 93043.8828125 9.02
9043 319.864624023438 4290.947265625 0.42
9044 329.134429931641 7357.294921875 0.71
9045 426.685913085938 4104.65283203125 0.4
9046
9047 RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:2 4524 RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:2
9048 MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669 4525 MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669
9049 AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528 4526 AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528
9050 XCMS groupid (grpid): 830 4527 XCMS groupid (grpid): 830
9051 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 4528 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
9052 PK$NUM_PEAK: 29 4529 PK$NUM_PEAK: 29
9053 PK$PEAK: m/z int. rel.int. 4530 PK$PEAK: m/z int. rel.int.
9054 101.02392578125 4665.49853515625 0.46 4531 101.02392578125 4665.49853515625 0.46
9055 102.05541229248 139830.640625 13.9 4532 102.05541229248 139830.640625 13.9
9056 108.044906616211 7338.142578125 0.73 4533 108.044906616211 7338.142578125 0.73
9079 329.133361816406 18578.4765625 1.85 4556 329.133361816406 18578.4765625 1.85
9080 332.25048828125 4750.3056640625 0.47 4557 332.25048828125 4750.3056640625 0.47
9081 342.581665039062 3982.03881835938 0.4 4558 342.581665039062 3982.03881835938 0.4
9082 376.824645996094 3809.353515625 0.38 4559 376.824645996094 3809.353515625 0.38
9083 4560
9084 RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:2
9085 MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669
9086 AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528
9087 XCMS groupid (grpid): 830
9088 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
9089 PK$NUM_PEAK: 29
9090 PK$PEAK: m/z int. rel.int.
9091 101.02392578125 4665.49853515625 0.46
9092 102.05541229248 139830.640625 13.9
9093 108.044906616211 7338.142578125 0.73
9094 109.028587341309 34949.8125 3.47
9095 110.060516357422 4515.4990234375 0.45
9096 114.055053710938 8607.400390625 0.86
9097 116.070930480957 143212.125 14.24
9098 126.055122375488 382392.125 38.01
9099 127.039169311523 22511.798828125 2.24
9100 130.049911499023 114702.28125 11.4
9101 136.169921875 4170.79638671875 0.41
9102 138.054992675781 1006045.75 100
9103 144.065567016602 271017.65625 26.94
9104 148.060394287109 530132.8125 52.69
9105 150.054046630859 3918.6318359375 0.39
9106 168.065612792969 182116.0625 18.1
9107 186.076141357422 123048.53125 12.23
9108 197.289779663086 4408.47607421875 0.44
9109 219.09797668457 7606.20068359375 0.76
9110 230.102798461914 9371.7431640625 0.93
9111 239.558517456055 4159.935546875 0.41
9112 258.096801757812 15609.2587890625 1.55
9113 291.118927001953 8675.626953125 0.86
9114 301.139556884766 84987.3046875 8.45
9115 302.220367431641 3734.84155273438 0.37
9116 329.133361816406 18578.4765625 1.85
9117 332.25048828125 4750.3056640625 0.47
9118 342.581665039062 3982.03881835938 0.4
9119 376.824645996094 3809.353515625 0.38
9120
9121 RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:1 4561 RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:1
9122 MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313 4562 MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313
9123 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 4563 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
9124 XCMS groupid (grpid): 840 4564 XCMS groupid (grpid): 840
9125 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 4565 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
9126 PK$NUM_PEAK: 27 4566 PK$NUM_PEAK: 27
9127 PK$PEAK: m/z int. rel.int. 4567 PK$PEAK: m/z int. rel.int.
9128 110.071174621582 19027.2734375 1.64 4568 110.071174621582 19027.2734375 1.64
9129 113.020904541016 9368.123046875 0.81 4569 113.020904541016 9368.123046875 0.81
9130 126.054611206055 5812.5556640625 0.5 4570 126.054611206055 5812.5556640625 0.5
9151 369.126556396484 840579.1875 72.63 4591 369.126556396484 840579.1875 72.63
9152 452.164520263672 46214.9140625 3.99 4592 452.164520263672 46214.9140625 3.99
9153 480.158355712891 21752.802734375 1.88 4593 480.158355712891 21752.802734375 1.88
9154 498.169158935547 1157278.375 100 4594 498.169158935547 1157278.375 100
9155 4595
9156 RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:1
9157 MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313
9158 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
9159 XCMS groupid (grpid): 840
9160 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
9161 PK$NUM_PEAK: 27
9162 PK$PEAK: m/z int. rel.int.
9163 110.071174621582 19027.2734375 1.64
9164 113.020904541016 9368.123046875 0.81
9165 126.054611206055 5812.5556640625 0.5
9166 127.031745910645 4190.18701171875 0.36
9167 136.075302124023 22934.310546875 1.98
9168 137.078796386719 9176.759765625 0.79
9169 138.054428100586 23509.2890625 2.03
9170 148.036193847656 6227.35693359375 0.54
9171 170.04133605957 5330.70458984375 0.46
9172 186.075622558594 4476.88330078125 0.39
9173 208.057647705078 61292.54296875 5.3
9174 210.997604370117 4414.2978515625 0.38
9175 214.955703735352 4026.87036132812 0.35
9176 226.068435668945 138242.484375 11.95
9177 236.147445678711 7551.0751953125 0.65
9178 241.538787841797 4289.0048828125 0.37
9179 279.094696044922 23287.87890625 2.01
9180 297.103424072266 4021.5634765625 0.35
9181 298.089477539062 604584.8125 52.24
9182 313.098754882812 4193.3427734375 0.36
9183 323.121063232422 447545.03125 38.67
9184 351.115936279297 177400.859375 15.33
9185 368.141418457031 7687.5947265625 0.66
9186 369.126556396484 840579.1875 72.63
9187 452.164520263672 46214.9140625 3.99
9188 480.158355712891 21752.802734375 1.88
9189 498.169158935547 1157278.375 100
9190
9191 RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:2 4596 RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:2
9192 MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313 4597 MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313
9193 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 4598 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
9194 XCMS groupid (grpid): 840 4599 XCMS groupid (grpid): 840
9195 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 4600 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
9196 PK$NUM_PEAK: 33 4601 PK$NUM_PEAK: 33
9197 PK$PEAK: m/z int. rel.int. 4602 PK$PEAK: m/z int. rel.int.
9198 101.778099060059 3795.03295898438 0.41 4603 101.778099060059 3795.03295898438 0.41
9199 106.049766540527 6611.89404296875 0.71 4604 106.049766540527 6611.89404296875 0.71
9200 109.610725402832 3484.1552734375 0.37 4605 109.610725402832 3484.1552734375 0.37
9227 369.126617431641 931572.6875 100 4632 369.126617431641 931572.6875 100
9228 452.164489746094 61435.125 6.59 4633 452.164489746094 61435.125 6.59
9229 480.157287597656 16194.7509765625 1.74 4634 480.157287597656 16194.7509765625 1.74
9230 498.169326782227 640386.810058594 68.74 4635 498.169326782227 640386.810058594 68.74
9231 4636
9232 RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:2
9233 MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313
9234 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
9235 XCMS groupid (grpid): 840
9236 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
9237 PK$NUM_PEAK: 33
9238 PK$PEAK: m/z int. rel.int.
9239 101.778099060059 3795.03295898438 0.41
9240 106.049766540527 6611.89404296875 0.71
9241 109.610725402832 3484.1552734375 0.37
9242 110.071022033691 19734.185546875 2.12
9243 113.020729064941 9306.251953125 1
9244 136.075790405273 30731.45703125 3.3
9245 138.054565429688 21605.92578125 2.32
9246 159.81298828125 3442.19995117188 0.37
9247 167.347625732422 4180.2548828125 0.45
9248 180.837631225586 3948.50952148438 0.42
9249 184.057907104492 8015.86474609375 0.86
9250 188.469665527344 3955.94091796875 0.42
9251 195.686859130859 3936.31909179688 0.42
9252 200.988327026367 3759.4541015625 0.4
9253 208.058547973633 55579.5703125 5.97
9254 226.046966552734 7511.52294921875 0.81
9255 226.068435668945 155661.140625 16.71
9256 236.14729309082 4748.50634765625 0.51
9257 244.78190612793 4454.5654296875 0.48
9258 276.721008300781 3612.77392578125 0.39
9259 279.094757080078 26303.89453125 2.82
9260 296.157531738281 4649.9521484375 0.5
9261 298.089416503906 625621.25 67.16
9262 308.5830078125 4018.92358398438 0.43
9263 311.841857910156 3540.38208007812 0.38
9264 323.121215820312 485592.5 52.13
9265 351.116119384766 216191.140625 23.21
9266 368.143646240234 8117.44580078125 0.87
9267 369.124267578125 5257.81591796875 0.56
9268 369.126617431641 931572.6875 100
9269 452.164489746094 61435.125 6.59
9270 480.157287597656 16194.7509765625 1.74
9271 498.169326782227 640386.810058594 68.74
9272
9273 RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:1 4637 RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:1
9274 MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464 4638 MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464
9275 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086 4639 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086
9276 XCMS groupid (grpid): 843 4640 XCMS groupid (grpid): 843
9277 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 4641 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
9278 PK$NUM_PEAK: 8 4642 PK$NUM_PEAK: 8
9279 PK$PEAK: m/z int. rel.int. 4643 PK$PEAK: m/z int. rel.int.
9280 118.086380004883 7052.74462890625 0.36 4644 118.086380004883 7052.74462890625 0.36
9281 119.035583496094 4770.26611328125 0.24 4645 119.035583496094 4770.26611328125 0.24
9282 137.045806884766 1959734 100 4646 137.045806884766 1959734 100
9284 185.164245605469 6015.66552734375 0.31 4648 185.164245605469 6015.66552734375 0.31
9285 188.177719116211 3627.47534179688 0.19 4649 188.177719116211 3627.47534179688 0.19
9286 231.17024230957 75057.1484375 3.83 4650 231.17024230957 75057.1484375 3.83
9287 473.909973144531 4030.2705078125 0.21 4651 473.909973144531 4030.2705078125 0.21
9288 4652
9289 RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:1
9290 MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464
9291 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086
9292 XCMS groupid (grpid): 843
9293 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
9294 PK$NUM_PEAK: 8
9295 PK$PEAK: m/z int. rel.int.
9296 118.086380004883 7052.74462890625 0.36
9297 119.035583496094 4770.26611328125 0.24
9298 137.045806884766 1959734 100
9299 143.80290222168 3752.88916015625 0.19
9300 185.164245605469 6015.66552734375 0.31
9301 188.177719116211 3627.47534179688 0.19
9302 231.17024230957 75057.1484375 3.83
9303 473.909973144531 4030.2705078125 0.21
9304
9305 RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:2 4653 RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:2
9306 MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464 4654 MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464
9307 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086 4655 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086
9308 XCMS groupid (grpid): 843 4656 XCMS groupid (grpid): 843
9309 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0 4657 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.1
9310 PK$NUM_PEAK: 4 4658 PK$NUM_PEAK: 4
9311 PK$PEAK: m/z int. rel.int. 4659 PK$PEAK: m/z int. rel.int.
9312 110.034912109375 5403.05908203125 0.28 4660 110.034912109375 5403.05908203125 0.28
9313 118.08659362793 4443.796875 0.23 4661 118.08659362793 4443.796875 0.23
9314 137.045791625977 1921419.375 100 4662 137.045791625977 1921419.375 100
9315 231.170379638672 79803.1953125 4.15 4663 231.170379638672 79803.1953125 4.15
9316 4664
9317 RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:2
9318 MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464
9319 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086
9320 XCMS groupid (grpid): 843
9321 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.11.0
9322 PK$NUM_PEAK: 4
9323 PK$PEAK: m/z int. rel.int.
9324 110.034912109375 5403.05908203125 0.28
9325 118.08659362793 4443.796875 0.23
9326 137.045791625977 1921419.375 100
9327 231.170379638672 79803.1953125 4.15
9328