Mercurial > repos > tomnl > mspurity_flagremove

comparison test-data/createMSP_output_av_inter.msp @ 1:a03407367135 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit e67cf7a95ce430d1d373c03992a615da2f3eeeb1
author tomnl
date Tue, 04 Jun 2019 10:48:33 -0400
parents ca0ac330f1a4
children 2c8b5a640a04
comparison
equal deleted inserted replaced
0:ca0ac330f1a4 1:a03407367135
1 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA 1 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA
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_inter' msPurity version:1.11.0 5 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
6 PK$NUM_PEAK: 2
7 PK$PEAK: m/z int. rel.int.
8 112.050884246826 502873.46875 100
9 126.53768157959 2499.31469726562 0.5
10
11 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA
12 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
13 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
14 XCMS groupid (grpid): 12
15 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
16 PK$NUM_PEAK: 2 6 PK$NUM_PEAK: 2
17 PK$PEAK: m/z int. rel.int. 7 PK$PEAK: m/z int. rel.int.
18 112.050884246826 502873.46875 100 8 112.050884246826 502873.46875 100
19 126.53768157959 2499.31469726562 0.5 9 126.53768157959 2499.31469726562 0.5
20 10
21 RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:NA 11 RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:NA
22 MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282 12 MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282
23 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 13 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
24 XCMS groupid (grpid): 14 14 XCMS groupid (grpid): 14
25 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 15 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
26 PK$NUM_PEAK: 2
27 PK$PEAK: m/z int. rel.int.
28 112.999992370605 67035.0703125 0.63
29 113.03479385376 10613844.25 100
30
31 RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:NA
32 MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282
33 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
34 XCMS groupid (grpid): 14
35 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
36 PK$NUM_PEAK: 2 16 PK$NUM_PEAK: 2
37 PK$PEAK: m/z int. rel.int. 17 PK$PEAK: m/z int. rel.int.
38 112.999992370605 67035.0703125 0.63 18 112.999992370605 67035.0703125 0.63
39 113.03479385376 10613844.25 100 19 113.03479385376 10613844.25 100
40 20
41 RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:NA 21 RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:NA
42 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099 22 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099
43 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 23 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
44 XCMS groupid (grpid): 17 24 XCMS groupid (grpid): 17
45 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 25 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
46 PK$NUM_PEAK: 3
47 PK$PEAK: m/z int. rel.int.
48 116.016647338867 4672.2880859375 2.97
49 116.070896148682 157547.453125 100
50 116.107257843018 6525.58282470703 4.14
51
52 RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:NA
53 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099
54 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
55 XCMS groupid (grpid): 17
56 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
57 PK$NUM_PEAK: 3 26 PK$NUM_PEAK: 3
58 PK$PEAK: m/z int. rel.int. 27 PK$PEAK: m/z int. rel.int.
59 116.016647338867 4672.2880859375 2.97 28 116.016647338867 4672.2880859375 2.97
60 116.070896148682 157547.453125 100 29 116.070896148682 157547.453125 100
61 116.107257843018 6525.58282470703 4.14 30 116.107257843018 6525.58282470703 4.14
62 31
63 RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:NA 32 RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:NA
64 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179 33 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179
65 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 34 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
66 XCMS groupid (grpid): 41 35 XCMS groupid (grpid): 41
67 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 36 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
68 PK$NUM_PEAK: 1
69 PK$PEAK: m/z int. rel.int.
70 132.102035522461 338114.46875 100
71
72 RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:NA
73 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179
74 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
75 XCMS groupid (grpid): 41
76 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
77 PK$NUM_PEAK: 1 37 PK$NUM_PEAK: 1
78 PK$PEAK: m/z int. rel.int. 38 PK$PEAK: m/z int. rel.int.
79 132.102035522461 338114.46875 100 39 132.102035522461 338114.46875 100
80 40
81 RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:NA 41 RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:NA
82 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527 42 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527
83 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 43 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
84 XCMS groupid (grpid): 47 44 XCMS groupid (grpid): 47
85 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 45 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
86 PK$NUM_PEAK: 17 46 PK$NUM_PEAK: 17
87 PK$PEAK: m/z int. rel.int. 47 PK$PEAK: m/z int. rel.int.
88 104.860054016113 30638.400390625 0.26 48 104.860054016113 30638.400390625 0.26
89 109.06566619873 2550.77392578125 0.02 49 109.06566619873 2550.77392578125 0.02
90 110.028198242188 67928.296875 0.58 50 110.028198242188 67928.296875 0.58
101 138.029312133789 2125.6455078125 0.02 61 138.029312133789 2125.6455078125 0.02
102 138.030548095703 43127.65234375 0.37 62 138.030548095703 43127.65234375 0.37
103 154.112442016602 2006.76232910156 0.02 63 154.112442016602 2006.76232910156 0.02
104 159.283874511719 2343.61376953125 0.02 64 159.283874511719 2343.61376953125 0.02
105 65
106 RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:NA
107 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527
108 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
109 XCMS groupid (grpid): 47
110 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
111 PK$NUM_PEAK: 17
112 PK$PEAK: m/z int. rel.int.
113 104.860054016113 30638.400390625 0.26
114 109.06566619873 2550.77392578125 0.02
115 110.028198242188 67928.296875 0.58
116 110.035272598267 511818.559082031 4.38
117 110.559509277344 33952.66015625 0.29
118 112.050750732422 24920.3304443359 0.21
119 119.020355224609 16488.48828125 0.14
120 119.035472869873 376451.501953125 3.22
121 127.993309020996 1960.09631347656 0.02
122 128.04508972168 18434.0234375 0.16
123 128.045852661133 75962.28125 0.65
124 136.124038696289 2269.25805664062 0.02
125 137.045829772949 11689172.5 100
126 138.029312133789 2125.6455078125 0.02
127 138.030548095703 43127.65234375 0.37
128 154.112442016602 2006.76232910156 0.02
129 159.283874511719 2343.61376953125 0.02
130
131 RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:NA 66 RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:NA
132 MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982 67 MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982
133 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 68 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
134 XCMS groupid (grpid): 48 69 XCMS groupid (grpid): 48
135 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 70 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
136 PK$NUM_PEAK: 3
137 PK$PEAK: m/z int. rel.int.
138 110.060352325439 34625.283203125 7.61
139 110.072189331055 8668.18530273438 1.9
140 138.054901123047 455046.234375 100
141
142 RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:NA
143 MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982
144 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
145 XCMS groupid (grpid): 48
146 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
147 PK$NUM_PEAK: 3 71 PK$NUM_PEAK: 3
148 PK$PEAK: m/z int. rel.int. 72 PK$PEAK: m/z int. rel.int.
149 110.060352325439 34625.283203125 7.61 73 110.060352325439 34625.283203125 7.61
150 110.072189331055 8668.18530273438 1.9 74 110.072189331055 8668.18530273438 1.9
151 138.054901123047 455046.234375 100 75 138.054901123047 455046.234375 100
152 76
153 RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:NA 77 RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:NA
154 MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006 78 MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006
155 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 79 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
156 XCMS groupid (grpid): 49 80 XCMS groupid (grpid): 49
157 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 81 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
158 PK$NUM_PEAK: 8 82 PK$NUM_PEAK: 8
159 PK$PEAK: m/z int. rel.int. 83 PK$PEAK: m/z int. rel.int.
160 110.035133361816 4197.11962890625 0.87 84 110.035133361816 4197.11962890625 0.87
161 111.032066345215 3606.22302246094 0.75 85 111.032066345215 3606.22302246094 0.75
162 111.038753509521 22056.884765625 4.56 86 111.038753509521 22056.884765625 4.56
164 120.038921356201 14920.083984375 3.08 88 120.038921356201 14920.083984375 3.08
165 131.267166137695 2650.74243164062 0.55 89 131.267166137695 2650.74243164062 0.55
166 137.396865844727 3584.59228515625 0.74 90 137.396865844727 3584.59228515625 0.74
167 138.050010681152 483746.53125 100 91 138.050010681152 483746.53125 100
168 92
169 RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:NA
170 MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006
171 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
172 XCMS groupid (grpid): 49
173 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
174 PK$NUM_PEAK: 8
175 PK$PEAK: m/z int. rel.int.
176 110.035133361816 4197.11962890625 0.87
177 111.032066345215 3606.22302246094 0.75
178 111.038753509521 22056.884765625 4.56
179 120.031585693359 3442.69409179688 0.71
180 120.038921356201 14920.083984375 3.08
181 131.267166137695 2650.74243164062 0.55
182 137.396865844727 3584.59228515625 0.74
183 138.050010681152 483746.53125 100
184
185 RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:NA 93 RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:NA
186 MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286 94 MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286
187 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 95 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
188 XCMS groupid (grpid): 51 96 XCMS groupid (grpid): 51
189 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 97 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
190 PK$NUM_PEAK: 4 98 PK$NUM_PEAK: 4
191 PK$PEAK: m/z int. rel.int. 99 PK$PEAK: m/z int. rel.int.
192 108.959754943848 2408.8056640625 0.05 100 108.959754943848 2408.8056640625 0.05
193 114.089179992676 568595.515625 10.75 101 114.089179992676 568595.515625 10.75
194 140.06812286377 5286829.375 100 102 140.06812286377 5286829.375 100
195 143.032638549805 2735.88037109375 0.05 103 143.032638549805 2735.88037109375 0.05
196 104
197 RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:NA
198 MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286
199 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
200 XCMS groupid (grpid): 51
201 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
202 PK$NUM_PEAK: 4
203 PK$PEAK: m/z int. rel.int.
204 108.959754943848 2408.8056640625 0.05
205 114.089179992676 568595.515625 10.75
206 140.06812286377 5286829.375 100
207 143.032638549805 2735.88037109375 0.05
208
209 RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:NA 105 RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:NA
210 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245 106 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245
211 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 107 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
212 XCMS groupid (grpid): 62 108 XCMS groupid (grpid): 62
213 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 109 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
214 PK$NUM_PEAK: 19 110 PK$NUM_PEAK: 19
215 PK$PEAK: m/z int. rel.int. 111 PK$PEAK: m/z int. rel.int.
216 100.021862030029 18680.7416992188 0.38 112 100.021862030029 18680.7416992188 0.38
217 101.070411682129 2306.69653320312 0.05 113 101.070411682129 2306.69653320312 0.05
218 102.055847167969 2466.92114257812 0.05 114 102.055847167969 2466.92114257812 0.05
231 146.059921264648 10817.2392578125 0.22 127 146.059921264648 10817.2392578125 0.22
232 146.117538452148 4981335.953125 100 128 146.117538452148 4981335.953125 100
233 147.075866699219 2905.49487304688 0.06 129 147.075866699219 2905.49487304688 0.06
234 150.785629272461 2500.5302734375 0.05 130 150.785629272461 2500.5302734375 0.05
235 131
236 RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:NA
237 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245
238 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
239 XCMS groupid (grpid): 62
240 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
241 PK$NUM_PEAK: 19
242 PK$PEAK: m/z int. rel.int.
243 100.021862030029 18680.7416992188 0.38
244 101.070411682129 2306.69653320312 0.05
245 102.055847167969 2466.92114257812 0.05
246 108.055778503418 11361.3504638672 0.23
247 112.465751647949 20960.951171875 0.42
248 114.566963195801 2266.10009765625 0.05
249 115.129852294922 2413.13818359375 0.05
250 118.065389633179 17228.7104492188 0.35
251 125.844314575195 2225.98388671875 0.04
252 128.070281982422 32862.80078125 0.66
253 128.070991516113 7382.12426757812 0.15
254 130.04967880249 12921.7691040039 0.26
255 130.086532592773 3415.60205078125 0.07
256 144.766357421875 23252.271484375 0.47
257 146.028373718262 7016.0517578125 0.14
258 146.059921264648 10817.2392578125 0.22
259 146.117538452148 4981335.953125 100
260 147.075866699219 2905.49487304688 0.06
261 150.785629272461 2500.5302734375 0.05
262
263 RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:NA 132 RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:NA
264 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061 133 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061
265 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 134 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
266 XCMS groupid (grpid): 63 135 XCMS groupid (grpid): 63
267 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 136 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
268 PK$NUM_PEAK: 24 137 PK$NUM_PEAK: 24
269 PK$PEAK: m/z int. rel.int. 138 PK$PEAK: m/z int. rel.int.
270 101.071350097656 3517.31768798828 0.11 139 101.071350097656 3517.31768798828 0.11
271 102.047164916992 3041.80541992188 0.09 140 102.047164916992 3041.80541992188 0.09
272 102.055267333984 4384.31787109375 0.13 141 102.055267333984 4384.31787109375 0.13
290 147.080383300781 14796.041015625 0.45 159 147.080383300781 14796.041015625 0.45
291 147.112648010254 9715.71276855469 0.3 160 147.112648010254 9715.71276855469 0.3
292 152.669158935547 2885.892578125 0.09 161 152.669158935547 2885.892578125 0.09
293 160.075782775879 5639.66687011719 0.17 162 160.075782775879 5639.66687011719 0.17
294 163
295 RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:NA
296 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061
297 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
298 XCMS groupid (grpid): 63
299 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
300 PK$NUM_PEAK: 24
301 PK$PEAK: m/z int. rel.int.
302 101.071350097656 3517.31768798828 0.11
303 102.047164916992 3041.80541992188 0.09
304 102.055267333984 4384.31787109375 0.13
305 103.048835754395 5009.00244140625 0.15
306 103.054626464844 208935.12890625 6.39
307 112.236755371094 2519.7568359375 0.08
308 119.049339294434 3269072.0625 100
309 120.011459350586 3004.84851074219 0.09
310 123.77320098877 3188.40380859375 0.1
311 124.979553222656 2343.61987304688 0.07
312 126.545722961426 2381.10522460938 0.07
313 129.07007598877 3479.66351318359 0.11
314 129.10237121582 3090.92822265625 0.09
315 130.05001449585 67457.0048828125 2.06
316 130.076995849609 5364.62841796875 0.16
317 130.086269378662 95221.994140625 2.91
318 131.550384521484 3396.27563476562 0.1
319 136.545654296875 2581.0390625 0.08
320 147.043979644775 923498.71875 28.25
321 147.079299926758 12881.609375 0.39
322 147.080383300781 14796.041015625 0.45
323 147.112648010254 9715.71276855469 0.3
324 152.669158935547 2885.892578125 0.09
325 160.075782775879 5639.66687011719 0.17
326
327 RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:NA 164 RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:NA
328 MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669 165 MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669
329 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 166 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
330 XCMS groupid (grpid): 66 167 XCMS groupid (grpid): 66
331 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 168 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
332 PK$NUM_PEAK: 19 169 PK$NUM_PEAK: 19
333 PK$PEAK: m/z int. rel.int. 170 PK$PEAK: m/z int. rel.int.
334 102.001239776611 494904.296875 28.13 171 102.001239776611 494904.296875 28.13
335 102.037693023682 32286.736328125 1.84 172 102.037693023682 32286.736328125 1.84
336 102.055305480957 25863.833984375 1.47 173 102.055305480957 25863.833984375 1.47
349 134.027465820312 5199.03125 0.3 186 134.027465820312 5199.03125 0.3
350 148.042625427246 1528721.5625 86.91 187 148.042625427246 1528721.5625 86.91
351 157.48600769043 2885.98486328125 0.16 188 157.48600769043 2885.98486328125 0.16
352 160.701766967773 2493.13793945312 0.14 189 160.701766967773 2493.13793945312 0.14
353 190
354 RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:NA
355 MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669
356 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
357 XCMS groupid (grpid): 66
358 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
359 PK$NUM_PEAK: 19
360 PK$PEAK: m/z int. rel.int.
361 102.001239776611 494904.296875 28.13
362 102.037693023682 32286.736328125 1.84
363 102.055305480957 25863.833984375 1.47
364 102.902954101562 2297.19018554688 0.13
365 103.082748413086 2655.95483398438 0.15
366 120.011615753174 1759045.5 100
367 122.01634979248 2559.43994140625 0.15
368 130.050086975098 16121.740234375 0.92
369 130.086097717285 5192.6826171875 0.3
370 131.052658081055 3329.10791015625 0.19
371 131.053466796875 4939.97802734375 0.28
372 131.089218139648 4804.13818359375 0.27
373 131.089935302734 3828.04296875 0.22
374 133.019264221191 32773.8134765625 1.86
375 134.02668762207 3603.13940429688 0.2
376 134.027465820312 5199.03125 0.3
377 148.042625427246 1528721.5625 86.91
378 157.48600769043 2885.98486328125 0.16
379 160.701766967773 2493.13793945312 0.14
380
381 RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:NA 191 RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:NA
382 MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704 192 MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704
383 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956 193 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
384 XCMS groupid (grpid): 67 194 XCMS groupid (grpid): 67
385 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 195 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
386 PK$NUM_PEAK: 25 196 PK$NUM_PEAK: 25
387 PK$PEAK: m/z int. rel.int. 197 PK$PEAK: m/z int. rel.int.
388 104.016593933105 35712.279296875 1.48 198 104.016593933105 35712.279296875 1.48
389 109.031856536865 23852.3662109375 0.99 199 109.031856536865 23852.3662109375 0.99
390 110.097152709961 2624.76928710938 0.11 200 110.097152709961 2624.76928710938 0.11
409 149.026321411133 1661629.9375 68.79 219 149.026321411133 1661629.9375 68.79
410 152.037406921387 23825.5322265625 0.99 220 152.037406921387 23825.5322265625 0.99
411 153.007194519043 11686.4731445312 0.48 221 153.007194519043 11686.4731445312 0.48
412 158.012702941895 18203.15625 0.75 222 158.012702941895 18203.15625 0.75
413 223
414 RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:NA
415 MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704
416 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
417 XCMS groupid (grpid): 67
418 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
419 PK$NUM_PEAK: 25
420 PK$PEAK: m/z int. rel.int.
421 104.016593933105 35712.279296875 1.48
422 109.031856536865 23852.3662109375 0.99
423 110.097152709961 2624.76928710938 0.11
424 111.011154174805 2415346 100
425 112.343109130859 2894.3193359375 0.12
426 113.01549911499 5338.9716796875 0.22
427 115.005714416504 3792.97241210938 0.16
428 116.986122131348 54931.22265625 2.27
429 120.011371612549 254724.15625 10.55
430 121.015331268311 3790.49938964844 0.16
431 121.028656005859 78045.68359375 3.23
432 121.038391113281 5323.67114257812 0.22
433 121.065780639648 3160.08813476562 0.13
434 125.026542663574 18349.87890625 0.76
435 129.021514892578 76939.79296875 3.19
436 131.049354553223 7661.98791503906 0.32
437 132.047546386719 5366.337890625 0.22
438 134.026878356934 154087.6953125 6.38
439 134.996475219727 54266.62109375 2.25
440 136.622482299805 2669.64990234375 0.11
441 140.001815795898 5908.6142578125 0.24
442 149.026321411133 1661629.9375 68.79
443 152.037406921387 23825.5322265625 0.99
444 153.007194519043 11686.4731445312 0.48
445 158.012702941895 18203.15625 0.75
446
447 RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:NA 224 RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:NA
448 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588 225 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588
449 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 226 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
450 XCMS groupid (grpid): 68 227 XCMS groupid (grpid): 68
451 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 228 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
452 PK$NUM_PEAK: 26 229 PK$NUM_PEAK: 26
453 PK$PEAK: m/z int. rel.int. 230 PK$PEAK: m/z int. rel.int.
454 101.579109191895 20766.212890625 0.27 231 101.579109191895 20766.212890625 0.27
455 102.05541229248 2220236.12402344 29.19 232 102.05541229248 2220236.12402344 29.19
456 103.99649810791 3555.7119140625 0.05 233 103.99649810791 3555.7119140625 0.05
476 150.112930297852 3834.1953125 0.05 253 150.112930297852 3834.1953125 0.05
477 150.127395629883 4024.62670898438 0.05 254 150.127395629883 4024.62670898438 0.05
478 150.128646850586 2830.20849609375 0.04 255 150.128646850586 2830.20849609375 0.04
479 155.097625732422 22783.2734375 0.3 256 155.097625732422 22783.2734375 0.3
480 257
481 RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:NA
482 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588
483 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
484 XCMS groupid (grpid): 68
485 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
486 PK$NUM_PEAK: 26
487 PK$PEAK: m/z int. rel.int.
488 101.579109191895 20766.212890625 0.27
489 102.05541229248 2220236.12402344 29.19
490 103.99649810791 3555.7119140625 0.05
491 103.997314453125 2148.16162109375 0.03
492 104.053255081177 7605108.34375 100
493 105.000953674316 163845.359375 2.15
494 105.037208557129 269623.984375 3.55
495 106.336433410645 2694.6591796875 0.04
496 115.794555664062 2042.23522949219 0.03
497 117.98902130127 2109.99584960938 0.03
498 122.007400512695 14145.4965820312 0.19
499 122.059936523438 4208.95556640625 0.06
500 124.446136474609 1894.35131835938 0.02
501 133.03186416626 5109359 67.18
502 137.41633605957 30549.828125 0.4
503 143.242492675781 2529.74877929688 0.03
504 150.027221679688 17690.6416015625 0.23
505 150.03832244873 33152.48828125 0.44
506 150.058116912842 925014.542236328 12.16
507 150.090744018555 4340.6669921875 0.06
508 150.09162902832 3476.15454101562 0.05
509 150.112060546875 5071.3125 0.07
510 150.112930297852 3834.1953125 0.05
511 150.127395629883 4024.62670898438 0.05
512 150.128646850586 2830.20849609375 0.04
513 155.097625732422 22783.2734375 0.3
514
515 RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:NA 258 RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:NA
516 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011 259 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011
517 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 260 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
518 XCMS groupid (grpid): 72 261 XCMS groupid (grpid): 72
519 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 262 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
520 PK$NUM_PEAK: 32 263 PK$NUM_PEAK: 32
521 PK$PEAK: m/z int. rel.int. 264 PK$PEAK: m/z int. rel.int.
522 100.120269775391 2219.037109375 0.07 265 100.120269775391 2219.037109375 0.07
523 107.08572769165 9638.64379882812 0.29 266 107.08572769165 9638.64379882812 0.29
524 108.01940536499 11101.5715332031 0.33 267 108.01940536499 11101.5715332031 0.33
550 153.127330780029 12183.8775634766 0.36 293 153.127330780029 12183.8775634766 0.36
551 154.02466583252 1512312.21875 45 294 154.02466583252 1512312.21875 45
552 158.011642456055 3504.88745117188 0.1 295 158.011642456055 3504.88745117188 0.1
553 168.04069519043 26535.353515625 0.79 296 168.04069519043 26535.353515625 0.79
554 297
555 RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:NA
556 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011
557 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
558 XCMS groupid (grpid): 72
559 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
560 PK$NUM_PEAK: 32
561 PK$PEAK: m/z int. rel.int.
562 100.120269775391 2219.037109375 0.07
563 107.08572769165 9638.64379882812 0.29
564 108.01940536499 11101.5715332031 0.33
565 108.443885803223 2329.408203125 0.07
566 109.10099029541 3362.6435546875 0.1
567 110.03524017334 1040448.5625 30.96
568 111.044418334961 11947.40625 0.36
569 111.080368041992 2874.97290039062 0.09
570 113.00806427002 19917.9453125 0.59
571 114.882606506348 2383.2900390625 0.07
572 115.012451171875 20400.2109375 0.61
573 116.986112594604 7131.04992675781 0.21
574 121.812217712402 11519.919921875 0.34
575 125.060371398926 3947.40478515625 0.12
576 125.071716308594 3712.6376953125 0.11
577 128.045635223389 210977.275390625 6.28
578 134.996379852295 8052.63696289062 0.24
579 135.030235290527 26238.5684204102 0.78
580 135.080642700195 3373.82641601562 0.1
581 135.117233276367 3593.927734375 0.11
582 135.805206298828 11823.5634765625 0.35
583 136.014175415039 1276133.3359375 37.97
584 137.058334350586 2331.7724609375 0.07
585 140.413299560547 2165.29467773438 0.06
586 146.555084228516 2194.45166015625 0.07
587 148.740234375 2312.7158203125 0.07
588 153.040702819824 3360667.8125 100
589 153.090744018555 15144.04296875 0.45
590 153.127330780029 12183.8775634766 0.36
591 154.02466583252 1512312.21875 45
592 158.011642456055 3504.88745117188 0.1
593 168.04069519043 26535.353515625 0.79
594
595 RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:NA 298 RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:NA
596 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314 299 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314
597 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 300 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
598 XCMS groupid (grpid): 75 301 XCMS groupid (grpid): 75
599 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 302 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
600 PK$NUM_PEAK: 9 303 PK$NUM_PEAK: 9
601 PK$PEAK: m/z int. rel.int. 304 PK$PEAK: m/z int. rel.int.
602 110.071624755859 233266.3125 49.12 305 110.071624755859 233266.3125 49.12
603 111.068424224854 75318.78125 15.86 306 111.068424224854 75318.78125 15.86
604 111.074996948242 474849.578125 100 307 111.074996948242 474849.578125 100
607 139.086585998535 11337.1794433594 2.39 310 139.086585998535 11337.1794433594 2.39
608 139.111877441406 3248.52099609375 0.68 311 139.111877441406 3248.52099609375 0.68
609 157.080718994141 80493.08203125 16.95 312 157.080718994141 80493.08203125 16.95
610 157.097686767578 8786.46240234375 1.85 313 157.097686767578 8786.46240234375 1.85
611 314
612 RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:NA
613 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314
614 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
615 XCMS groupid (grpid): 75
616 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
617 PK$NUM_PEAK: 9
618 PK$PEAK: m/z int. rel.int.
619 110.071624755859 233266.3125 49.12
620 111.068424224854 75318.78125 15.86
621 111.074996948242 474849.578125 100
622 121.10139465332 2579.52172851562 0.54
623 130.062957763672 212641.395141602 44.78
624 139.086585998535 11337.1794433594 2.39
625 139.111877441406 3248.52099609375 0.68
626 157.080718994141 80493.08203125 16.95
627 157.097686767578 8786.46240234375 1.85
628
629 RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:NA 315 RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:NA
630 MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484 316 MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484
631 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 317 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
632 XCMS groupid (grpid): 77 318 XCMS groupid (grpid): 77
633 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 319 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
634 PK$NUM_PEAK: 16 320 PK$NUM_PEAK: 16
635 PK$PEAK: m/z int. rel.int. 321 PK$PEAK: m/z int. rel.int.
636 102.091789245605 36397.75 12.2 322 102.091789245605 36397.75 12.2
637 107.244758605957 2121.91967773438 0.71 323 107.244758605957 2121.91967773438 0.71
638 110.071487426758 4605.98937988281 1.54 324 110.071487426758 4605.98937988281 1.54
648 158.153930664062 75786.8203125 25.41 334 158.153930664062 75786.8203125 25.41
649 158.583435058594 2426.4375 0.81 335 158.583435058594 2426.4375 0.81
650 159.07698059082 3112.70642089844 1.04 336 159.07698059082 3112.70642089844 1.04
651 159.090621948242 2369.67138671875 0.79 337 159.090621948242 2369.67138671875 0.79
652 338
653 RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:NA
654 MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484
655 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
656 XCMS groupid (grpid): 77
657 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
658 PK$NUM_PEAK: 16
659 PK$PEAK: m/z int. rel.int.
660 102.091789245605 36397.75 12.2
661 107.244758605957 2121.91967773438 0.71
662 110.071487426758 4605.98937988281 1.54
663 112.079177856445 4014.5673828125 1.35
664 112.087253570557 135874.2734375 45.55
665 113.071388244629 4898.7001953125 1.64
666 115.08674621582 2881.50634765625 0.97
667 116.070934295654 40194.537109375 13.47
668 131.929992675781 2230.50756835938 0.75
669 141.065773010254 8455.18334960938 2.83
670 154.506774902344 2119.57861328125 0.71
671 158.092407226562 298314.3125 100
672 158.153930664062 75786.8203125 25.41
673 158.583435058594 2426.4375 0.81
674 159.07698059082 3112.70642089844 1.04
675 159.090621948242 2369.67138671875 0.79
676
677 RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:NA 339 RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:NA
678 MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987 340 MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987
679 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702 341 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702
680 XCMS groupid (grpid): 88 342 XCMS groupid (grpid): 88
681 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 343 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
682 PK$NUM_PEAK: 4 344 PK$NUM_PEAK: 4
683 PK$PEAK: m/z int. rel.int. 345 PK$PEAK: m/z int. rel.int.
684 113.554153442383 2184.888671875 0.2 346 113.554153442383 2184.888671875 0.2
685 140.266235351562 2726.23486328125 0.25 347 140.266235351562 2726.23486328125 0.25
686 164.930236816406 1078114.4375 100 348 164.930236816406 1078114.4375 100
687 165.09033203125 2780.28442382812 0.26 349 165.09033203125 2780.28442382812 0.26
688 350
689 RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:NA
690 MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987
691 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702
692 XCMS groupid (grpid): 88
693 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
694 PK$NUM_PEAK: 4
695 PK$PEAK: m/z int. rel.int.
696 113.554153442383 2184.888671875 0.2
697 140.266235351562 2726.23486328125 0.25
698 164.930236816406 1078114.4375 100
699 165.09033203125 2780.28442382812 0.26
700
701 RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:NA 351 RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:NA
702 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227 352 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227
703 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 353 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
704 XCMS groupid (grpid): 89 354 XCMS groupid (grpid): 89
705 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 355 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
706 PK$NUM_PEAK: 26 356 PK$NUM_PEAK: 26
707 PK$PEAK: m/z int. rel.int. 357 PK$PEAK: m/z int. rel.int.
708 100.539291381836 3935.75927734375 0.06 358 100.539291381836 3935.75927734375 0.06
709 103.047622680664 7486.65576171875 0.11 359 103.047622680664 7486.65576171875 0.11
710 103.054666519165 271154.845703125 4.11 360 103.054666519165 271154.845703125 4.11
730 160.074890136719 7089.93896484375 0.11 380 160.074890136719 7089.93896484375 0.11
731 164.0703125 23256.6977539062 0.35 381 164.0703125 23256.6977539062 0.35
732 165.05456161499 358915.645507812 5.44 382 165.05456161499 358915.645507812 5.44
733 165.091033935547 3725.4970703125 0.06 383 165.091033935547 3725.4970703125 0.06
734 384
735 RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:NA
736 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227
737 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
738 XCMS groupid (grpid): 89
739 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
740 PK$NUM_PEAK: 26
741 PK$PEAK: m/z int. rel.int.
742 100.539291381836 3935.75927734375 0.06
743 103.047622680664 7486.65576171875 0.11
744 103.054666519165 271154.845703125 4.11
745 105.04483795166 33739.1015625 0.51
746 107.049537658691 8096.30053710938 0.12
747 109.065114974976 204048.1640625 3.09
748 110.195671081543 2245.8408203125 0.03
749 112.572219848633 2393.64599609375 0.04
750 118.064872741699 5888.3603515625 0.09
751 119.049356460571 3022723.1640625 45.78
752 119.961051940918 2566.78955078125 0.04
753 120.056350708008 3493.94995117188 0.05
754 120.057350158691 6141.52197265625 0.09
755 120.808494567871 3175.38256835938 0.05
756 121.065013885498 158455.069091797 2.4
757 123.044193267822 6602083.125 100
758 135.623550415039 2902.09716796875 0.04
759 137.049652099609 5130.408203125 0.08
760 137.059581756592 146661.445068359 2.22
761 137.070190429688 8523.322265625 0.13
762 137.0966796875 2327.9169921875 0.04
763 147.043960571289 1275341.73632812 19.32
764 160.074890136719 7089.93896484375 0.11
765 164.0703125 23256.6977539062 0.35
766 165.05456161499 358915.645507812 5.44
767 165.091033935547 3725.4970703125 0.06
768
769 RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:NA 385 RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:NA
770 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268 386 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268
771 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 387 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
772 XCMS groupid (grpid): 97 388 XCMS groupid (grpid): 97
773 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 389 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
774 PK$NUM_PEAK: 10 390 PK$NUM_PEAK: 10
775 PK$PEAK: m/z int. rel.int. 391 PK$PEAK: m/z int. rel.int.
776 107.060688018799 14660.7255859375 0.26 392 107.060688018799 14660.7255859375 0.26
777 109.076358795166 926656.0625 16.67 393 109.076358795166 926656.0625 16.67
778 124.087062835693 5558419.25 100 394 124.087062835693 5558419.25 100
782 153.064628601074 7258.8037109375 0.13 398 153.064628601074 7258.8037109375 0.13
783 153.065475463867 16002.173828125 0.29 399 153.065475463867 16002.173828125 0.29
784 153.075119018555 9385.91162109375 0.17 400 153.075119018555 9385.91162109375 0.17
785 170.09236907959 1250927.875 22.51 401 170.09236907959 1250927.875 22.51
786 402
787 RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:NA
788 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268
789 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
790 XCMS groupid (grpid): 97
791 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
792 PK$NUM_PEAK: 10
793 PK$PEAK: m/z int. rel.int.
794 107.060688018799 14660.7255859375 0.26
795 109.076358795166 926656.0625 16.67
796 124.087062835693 5558419.25 100
797 125.071048736572 100587.65625 1.81
798 126.102569580078 26511.75390625 0.48
799 152.082084655762 6166.54272460938 0.11
800 153.064628601074 7258.8037109375 0.13
801 153.065475463867 16002.173828125 0.29
802 153.075119018555 9385.91162109375 0.17
803 170.09236907959 1250927.875 22.51
804
805 RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:NA 403 RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:NA
806 MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919 404 MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919
807 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 405 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
808 XCMS groupid (grpid): 106 406 XCMS groupid (grpid): 106
809 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 407 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
810 PK$NUM_PEAK: 11 408 PK$NUM_PEAK: 11
811 PK$PEAK: m/z int. rel.int. 409 PK$PEAK: m/z int. rel.int.
812 105.042713165283 16808.7358398438 1.11 410 105.042713165283 16808.7358398438 1.11
813 119.994201660156 3506.71118164062 0.23 411 119.994201660156 3506.71118164062 0.23
814 132.053298950195 6451.77587890625 0.43 412 132.053298950195 6451.77587890625 0.43
819 160.048583984375 23262.9453125 1.54 417 160.048583984375 23262.9453125 1.54
820 161.032402038574 5563.55102539062 0.37 418 161.032402038574 5563.55102539062 0.37
821 178.058639526367 1510599.6875 100 419 178.058639526367 1510599.6875 100
822 182.990447998047 3695.43188476562 0.24 420 182.990447998047 3695.43188476562 0.24
823 421
824 RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:NA
825 MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919
826 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
827 XCMS groupid (grpid): 106
828 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
829 PK$NUM_PEAK: 11
830 PK$PEAK: m/z int. rel.int.
831 105.042713165283 16808.7358398438 1.11
832 119.994201660156 3506.71118164062 0.23
833 132.053298950195 6451.77587890625 0.43
834 133.037307739258 324738.65625 21.5
835 134.069061279297 18188.61328125 1.2
836 139.946014404297 3551.38818359375 0.24
837 160.047637939453 14908.2802734375 0.99
838 160.048583984375 23262.9453125 1.54
839 161.032402038574 5563.55102539062 0.37
840 178.058639526367 1510599.6875 100
841 182.990447998047 3695.43188476562 0.24
842
843 RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:NA 422 RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:NA
844 MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609 423 MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609
845 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 424 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
846 XCMS groupid (grpid): 114 425 XCMS groupid (grpid): 114
847 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 426 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
848 PK$NUM_PEAK: 12 427 PK$NUM_PEAK: 12
849 PK$PEAK: m/z int. rel.int. 428 PK$PEAK: m/z int. rel.int.
850 103.054681777954 113428.3828125 1.71 429 103.054681777954 113428.3828125 1.71
851 107.049457550049 85312.125 1.28 430 107.049457550049 85312.125 1.28
852 109.065076828003 87073.6279296875 1.31 431 109.065076828003 87073.6279296875 1.31
858 137.059688568115 54420.5151367188 0.82 437 137.059688568115 54420.5151367188 0.82
859 147.043956756592 1662636.09375 25.03 438 147.043956756592 1662636.09375 25.03
860 165.054576873779 3262966.6875 49.12 439 165.054576873779 3262966.6875 49.12
861 182.081039428711 306476.10546875 4.61 440 182.081039428711 306476.10546875 4.61
862 441
863 RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:NA
864 MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609
865 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
866 XCMS groupid (grpid): 114
867 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
868 PK$NUM_PEAK: 12
869 PK$PEAK: m/z int. rel.int.
870 103.054681777954 113428.3828125 1.71
871 107.049457550049 85312.125 1.28
872 109.065076828003 87073.6279296875 1.31
873 118.065277099609 100104.348632812 1.51
874 119.049367904663 2614291.5625 39.36
875 121.06492805481 120164.5390625 1.81
876 123.044221878052 4717048.75 71.01
877 136.075645446777 6642431.25 100
878 137.059688568115 54420.5151367188 0.82
879 147.043956756592 1662636.09375 25.03
880 165.054576873779 3262966.6875 49.12
881 182.081039428711 306476.10546875 4.61
882
883 RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:NA 442 RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:NA
884 MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215 443 MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215
885 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402 444 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
886 XCMS groupid (grpid): 127 445 XCMS groupid (grpid): 127
887 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 446 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
888 PK$NUM_PEAK: 17 447 PK$NUM_PEAK: 17
889 PK$PEAK: m/z int. rel.int. 448 PK$PEAK: m/z int. rel.int.
890 115.086891174316 12369.7568359375 8.02 449 115.086891174316 12369.7568359375 8.02
891 116.070854187012 90257.0703125 58.5 450 116.070854187012 90257.0703125 58.5
892 118.086570739746 154277.84765625 100 451 118.086570739746 154277.84765625 100
903 189.135848999023 52375.484375 33.95 462 189.135848999023 52375.484375 33.95
904 189.136917114258 98533.8515625 63.87 463 189.136917114258 98533.8515625 63.87
905 189.159866333008 3757.07299804688 2.44 464 189.159866333008 3757.07299804688 2.44
906 207.453216552734 2729.31713867188 1.77 465 207.453216552734 2729.31713867188 1.77
907 466
908 RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:NA
909 MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215
910 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
911 XCMS groupid (grpid): 127
912 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
913 PK$NUM_PEAK: 17
914 PK$PEAK: m/z int. rel.int.
915 115.086891174316 12369.7568359375 8.02
916 116.070854187012 90257.0703125 58.5
917 118.086570739746 154277.84765625 100
918 129.102462768555 14589.509765625 9.46
919 130.086441040039 16181.8889160156 10.49
920 133.097732543945 11934.60546875 7.74
921 143.117973327637 42723.603515625 27.69
922 144.113090515137 38923.36328125 25.23
923 158.09294128418 10558.861328125 6.84
924 172.108360290527 9562.09716796875 6.2
925 183.845306396484 3709.67822265625 2.4
926 189.122100830078 29789.7734375 19.31
927 189.123382568359 82376.6484375 53.39
928 189.135848999023 52375.484375 33.95
929 189.136917114258 98533.8515625 63.87
930 189.159866333008 3757.07299804688 2.44
931 207.453216552734 2729.31713867188 1.77
932
933 RECORD_TITLE: MZ:191.0419 | RT:41.7 | grpid:131 | file:NA 467 RECORD_TITLE: MZ:191.0419 | RT:41.7 | grpid:131 | file:NA
934 MS$FOCUSED_ION: PRECURSOR_M/Z 191.041908724489 468 MS$FOCUSED_ION: PRECURSOR_M/Z 191.041908724489
935 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646 469 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
936 XCMS groupid (grpid): 131 470 XCMS groupid (grpid): 131
937 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 471 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
938 PK$NUM_PEAK: 11 472 PK$NUM_PEAK: 11
939 PK$PEAK: m/z int. rel.int. 473 PK$PEAK: m/z int. rel.int.
940 102.055397033691 6061.30029296875 0.19 474 102.055397033691 6061.30029296875 0.19
941 111.853385925293 4386.8701171875 0.14 475 111.853385925293 4386.8701171875 0.14
942 115.874839782715 4441.072265625 0.14 476 115.874839782715 4441.072265625 0.14
947 133.80451965332 5088.212890625 0.16 481 133.80451965332 5088.212890625 0.16
948 173.029708862305 610622 18.98 482 173.029708862305 610622 18.98
949 191.040267944336 3217774.75 100 483 191.040267944336 3217774.75 100
950 191.076446533203 999525 31.06 484 191.076446533203 999525 31.06
951 485
952 RECORD_TITLE: MZ:191.0419 | RT:41.7 | grpid:131 | file:NA
953 MS$FOCUSED_ION: PRECURSOR_M/Z 191.041908724489
954 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
955 XCMS groupid (grpid): 131
956 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
957 PK$NUM_PEAK: 11
958 PK$PEAK: m/z int. rel.int.
959 102.055397033691 6061.30029296875 0.19
960 111.853385925293 4386.8701171875 0.14
961 115.874839782715 4441.072265625 0.14
962 116.986557006836 4422.6650390625 0.14
963 120.003273010254 7490.83056640625 0.23
964 120.065788269043 36437.609375 1.13
965 130.024032592773 6415.89990234375 0.2
966 133.80451965332 5088.212890625 0.16
967 173.029708862305 610622 18.98
968 191.040267944336 3217774.75 100
969 191.076446533203 999525 31.06
970
971 RECORD_TITLE: MZ:192.07 | RT:121.8 | grpid:134 | file:NA 486 RECORD_TITLE: MZ:192.07 | RT:121.8 | grpid:134 | file:NA
972 MS$FOCUSED_ION: PRECURSOR_M/Z 192.070004316993 487 MS$FOCUSED_ION: PRECURSOR_M/Z 192.070004316993
973 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812 488 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
974 XCMS groupid (grpid): 134 489 XCMS groupid (grpid): 134
975 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 490 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
976 PK$NUM_PEAK: 9 491 PK$NUM_PEAK: 9
977 PK$PEAK: m/z int. rel.int. 492 PK$PEAK: m/z int. rel.int.
978 102.055397033691 3442.68041992188 4.92 493 102.055397033691 3442.68041992188 4.92
979 104.053359985352 70038.1953125 100 494 104.053359985352 70038.1953125 100
980 133.031921386719 29066.0625 41.5 495 133.031921386719 29066.0625 41.5
983 150.05842590332 24492.08984375 34.97 498 150.05842590332 24492.08984375 34.97
984 171.473907470703 2700.43920898438 3.86 499 171.473907470703 2700.43920898438 3.86
985 181.562118530273 2402.322265625 3.43 500 181.562118530273 2402.322265625 3.43
986 193.007995605469 2239.99389648438 3.2 501 193.007995605469 2239.99389648438 3.2
987 502
988 RECORD_TITLE: MZ:192.07 | RT:121.8 | grpid:134 | file:NA
989 MS$FOCUSED_ION: PRECURSOR_M/Z 192.070004316993
990 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
991 XCMS groupid (grpid): 134
992 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
993 PK$NUM_PEAK: 9
994 PK$PEAK: m/z int. rel.int.
995 102.055397033691 3442.68041992188 4.92
996 104.053359985352 70038.1953125 100
997 133.031921386719 29066.0625 41.5
998 144.065444946289 54286.5 77.51
999 146.063888549805 4671.99365234375 6.67
1000 150.05842590332 24492.08984375 34.97
1001 171.473907470703 2700.43920898438 3.86
1002 181.562118530273 2402.322265625 3.43
1003 193.007995605469 2239.99389648438 3.2
1004
1005 RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:NA 503 RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:NA
1006 MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316 504 MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316
1007 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 505 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
1008 XCMS groupid (grpid): 136 506 XCMS groupid (grpid): 136
1009 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 507 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
1010 PK$NUM_PEAK: 7 508 PK$NUM_PEAK: 7
1011 PK$PEAK: m/z int. rel.int. 509 PK$PEAK: m/z int. rel.int.
1012 103.315864562988 2078.95581054688 57.1 510 103.315864562988 2078.95581054688 57.1
1013 125.504974365234 2372.77172851562 65.17 511 125.504974365234 2372.77172851562 65.17
1014 141.887588500977 2384.751953125 65.5 512 141.887588500977 2384.751953125 65.5
1015 146.027267456055 2972.51196289062 81.64 513 146.027267456055 2972.51196289062 81.64
1016 158.080490112305 2836.72119140625 77.91 514 158.080490112305 2836.72119140625 77.91
1017 158.081451416016 3618.328125 99.38 515 158.081451416016 3618.328125 99.38
1018 194.03254699707 3640.81140136719 100 516 194.03254699707 3640.81140136719 100
1019 517
1020 RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:NA
1021 MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316
1022 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
1023 XCMS groupid (grpid): 136
1024 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
1025 PK$NUM_PEAK: 7
1026 PK$PEAK: m/z int. rel.int.
1027 103.315864562988 2078.95581054688 57.1
1028 125.504974365234 2372.77172851562 65.17
1029 141.887588500977 2384.751953125 65.5
1030 146.027267456055 2972.51196289062 81.64
1031 158.080490112305 2836.72119140625 77.91
1032 158.081451416016 3618.328125 99.38
1033 194.03254699707 3640.81140136719 100
1034
1035 RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:NA 518 RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:NA
1036 MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676 519 MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676
1037 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 520 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
1038 XCMS groupid (grpid): 143 521 XCMS groupid (grpid): 143
1039 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 522 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
1040 PK$NUM_PEAK: 16 523 PK$NUM_PEAK: 16
1041 PK$PEAK: m/z int. rel.int. 524 PK$PEAK: m/z int. rel.int.
1042 112.010238647461 2995.43188476562 0.14 525 112.010238647461 2995.43188476562 0.14
1043 117.042625427246 5699.3125 0.28 526 117.042625427246 5699.3125 0.28
1044 117.987670898438 69695.6328125 3.37 527 117.987670898438 69695.6328125 3.37
1054 182.029487609863 5125.34423828125 0.25 537 182.029487609863 5125.34423828125 0.25
1055 183.013626098633 4026.23034667969 0.19 538 183.013626098633 4026.23034667969 0.19
1056 200.040573120117 2066456.25 100 539 200.040573120117 2066456.25 100
1057 207.421112060547 3210.24487304688 0.16 540 207.421112060547 3210.24487304688 0.16
1058 541
1059 RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:NA
1060 MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676
1061 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
1062 XCMS groupid (grpid): 143
1063 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
1064 PK$NUM_PEAK: 16
1065 PK$PEAK: m/z int. rel.int.
1066 112.010238647461 2995.43188476562 0.14
1067 117.042625427246 5699.3125 0.28
1068 117.987670898438 69695.6328125 3.37
1069 123.095741271973 2928.32397460938 0.14
1070 127.032516479492 12711.5666503906 0.62
1071 132.053337097168 38099.525390625 1.84
1072 140.045013427734 2847.90087890625 0.14
1073 140.994979858398 36973.73828125 1.79
1074 142.598937988281 2839.74487304688 0.14
1075 146.361755371094 2998.41796875 0.15
1076 154.03507232666 12881.8227539062 0.62
1077 155.018844604492 3944.63305664062 0.19
1078 182.029487609863 5125.34423828125 0.25
1079 183.013626098633 4026.23034667969 0.19
1080 200.040573120117 2066456.25 100
1081 207.421112060547 3210.24487304688 0.16
1082
1083 RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:NA 542 RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:NA
1084 MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186 543 MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186
1085 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432 544 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432
1086 XCMS groupid (grpid): 150 545 XCMS groupid (grpid): 150
1087 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 546 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
1088 PK$NUM_PEAK: 18 547 PK$NUM_PEAK: 18
1089 PK$PEAK: m/z int. rel.int. 548 PK$PEAK: m/z int. rel.int.
1090 116.071062088013 17376.2722167969 5.66 549 116.071062088013 17376.2722167969 5.66
1091 119.019195556641 2770.42236328125 0.9 550 119.019195556641 2770.42236328125 0.9
1092 125.07137298584 5385.11376953125 1.75 551 125.07137298584 5385.11376953125 1.75
1104 203.138000488281 101691.2578125 33.1 563 203.138000488281 101691.2578125 33.1
1105 203.139312744141 47779.91796875 15.55 564 203.139312744141 47779.91796875 15.55
1106 203.152606964111 14545.0900268555 4.73 565 203.152606964111 14545.0900268555 4.73
1107 204.817932128906 6029.38134765625 1.96 566 204.817932128906 6029.38134765625 1.96
1108 567
1109 RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:NA
1110 MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186
1111 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432
1112 XCMS groupid (grpid): 150
1113 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
1114 PK$NUM_PEAK: 18
1115 PK$PEAK: m/z int. rel.int.
1116 116.071062088013 17376.2722167969 5.66
1117 119.019195556641 2770.42236328125 0.9
1118 125.07137298584 5385.11376953125 1.75
1119 130.085556030273 6449.21875 2.1
1120 132.101989746094 307195.5078125 100
1121 138.387115478516 2774.31958007812 0.9
1122 140.106964111328 22111.2734375 7.2
1123 157.133731842041 32506.7156982422 10.58
1124 158.128875732422 15111.2236328125 4.92
1125 161.096382141113 8885.09887695312 2.89
1126 170.445693969727 5899.7978515625 1.92
1127 185.7109375 6658.5439453125 2.17
1128 203.111068725586 10820.138671875 3.52
1129 203.120208740234 7331.47412109375 2.39
1130 203.138000488281 101691.2578125 33.1
1131 203.139312744141 47779.91796875 15.55
1132 203.152606964111 14545.0900268555 4.73
1133 204.817932128906 6029.38134765625 1.96
1134
1135 RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:NA 568 RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:NA
1136 MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641 569 MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641
1137 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382 570 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382
1138 XCMS groupid (grpid): 152 571 XCMS groupid (grpid): 152
1139 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 572 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
1140 PK$NUM_PEAK: 26 573 PK$NUM_PEAK: 26
1141 PK$PEAK: m/z int. rel.int. 574 PK$PEAK: m/z int. rel.int.
1142 101.024070739746 2549.65844726562 0.09 575 101.024070739746 2549.65844726562 0.09
1143 103.039485931396 24553.8669433594 0.91 576 103.039485931396 24553.8669433594 0.91
1144 103.384941101074 28550.306640625 1.06 577 103.384941101074 28550.306640625 1.06
1164 173.963897705078 26845.693359375 0.99 597 173.963897705078 26845.693359375 0.99
1165 186.075775146484 5275.0185546875 0.2 598 186.075775146484 5275.0185546875 0.2
1166 186.56770324707 2513.05346679688 0.09 599 186.56770324707 2513.05346679688 0.09
1167 204.122978210449 2704658.19140625 100 600 204.122978210449 2704658.19140625 100
1168 601
1169 RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:NA
1170 MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641
1171 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382
1172 XCMS groupid (grpid): 152
1173 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
1174 PK$NUM_PEAK: 26
1175 PK$PEAK: m/z int. rel.int.
1176 101.024070739746 2549.65844726562 0.09
1177 103.039485931396 24553.8669433594 0.91
1178 103.384941101074 28550.306640625 1.06
1179 109.028610229492 9569.9111328125 0.35
1180 110.023971557617 2709.85107421875 0.1
1181 113.250282287598 26210.8046875 0.97
1182 116.070835113525 52000.734375 1.92
1183 117.074264526367 58102.080078125 2.15
1184 124.08716583252 16795.25390625 0.62
1185 125.880447387695 2691.83837890625 0.1
1186 126.055076599121 70309.458984375 2.6
1187 127.039108276367 3200.34375 0.12
1188 129.07829284668 98631.4765625 3.65
1189 138.054885864258 117277.533203125 4.34
1190 144.065483093262 36720.7529296875 1.36
1191 144.090408325195 25124.802734375 0.93
1192 144.10181427002 386357.205078125 14.28
1193 145.037979125977 4413.583984375 0.16
1194 145.049507141113 1174786.94335938 43.44
1195 145.060363769531 5262.61083984375 0.19
1196 162.07600402832 4448.66784667969 0.16
1197 168.065170288086 16167.7177734375 0.6
1198 173.963897705078 26845.693359375 0.99
1199 186.075775146484 5275.0185546875 0.2
1200 186.56770324707 2513.05346679688 0.09
1201 204.122978210449 2704658.19140625 100
1202
1203 RECORD_TITLE: MZ:207.016 | RT:41.8 | grpid:158 | file:NA 602 RECORD_TITLE: MZ:207.016 | RT:41.8 | grpid:158 | file:NA
1204 MS$FOCUSED_ION: PRECURSOR_M/Z 207.015970241864 603 MS$FOCUSED_ION: PRECURSOR_M/Z 207.015970241864
1205 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645 604 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645
1206 XCMS groupid (grpid): 158 605 XCMS groupid (grpid): 158
1207 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 606 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
1208 PK$NUM_PEAK: 19 607 PK$NUM_PEAK: 19
1209 PK$PEAK: m/z int. rel.int. 608 PK$PEAK: m/z int. rel.int.
1210 102.055213928223 14664.9248046875 10.68 609 102.055213928223 14664.9248046875 10.68
1211 104.992233276367 2625.12451171875 1.91 610 104.992233276367 2625.12451171875 1.91
1212 120.00316619873 3167.53002929688 2.31 611 120.00316619873 3167.53002929688 2.31
1225 207.034118652344 5699.5263671875 4.15 624 207.034118652344 5699.5263671875 4.15
1226 207.052230834961 15843.6455078125 11.54 625 207.052230834961 15843.6455078125 11.54
1227 207.098617553711 2919.48852539062 2.13 626 207.098617553711 2919.48852539062 2.13
1228 207.174377441406 3961.92211914062 2.88 627 207.174377441406 3961.92211914062 2.88
1229 628
1230 RECORD_TITLE: MZ:207.016 | RT:41.8 | grpid:158 | file:NA
1231 MS$FOCUSED_ION: PRECURSOR_M/Z 207.015970241864
1232 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645
1233 XCMS groupid (grpid): 158
1234 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
1235 PK$NUM_PEAK: 19
1236 PK$PEAK: m/z int. rel.int.
1237 102.055213928223 14664.9248046875 10.68
1238 104.992233276367 2625.12451171875 1.91
1239 120.00316619873 3167.53002929688 2.31
1240 120.065727233887 39810.953125 28.98
1241 125.714157104492 2278.95581054688 1.66
1242 125.770439147949 2413.32568359375 1.76
1243 130.049896240234 9405.2138671875 6.85
1244 145.133407592773 2169.822265625 1.58
1245 146.981994628906 18833.076171875 13.71
1246 147.985076904297 12737.52734375 9.27
1247 149.018768310547 3681.16088867188 2.68
1248 169.94026184082 2372.8515625 1.73
1249 177.024551391602 9060.5927734375 6.6
1250 189.087188720703 11364.271484375 8.27
1251 207.014282226562 137352.125 100
1252 207.034118652344 5699.5263671875 4.15
1253 207.052230834961 15843.6455078125 11.54
1254 207.098617553711 2919.48852539062 2.13
1255 207.174377441406 3961.92211914062 2.88
1256
1257 RECORD_TITLE: MZ:214.0624 | RT:55.4 | grpid:172 | file:NA 629 RECORD_TITLE: MZ:214.0624 | RT:55.4 | grpid:172 | file:NA
1258 MS$FOCUSED_ION: PRECURSOR_M/Z 214.06240374159 630 MS$FOCUSED_ION: PRECURSOR_M/Z 214.06240374159
1259 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188 631 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188
1260 XCMS groupid (grpid): 172 632 XCMS groupid (grpid): 172
1261 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 633 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
1262 PK$NUM_PEAK: 14 634 PK$NUM_PEAK: 14
1263 PK$PEAK: m/z int. rel.int. 635 PK$PEAK: m/z int. rel.int.
1264 100.022003173828 18210.814453125 0.48 636 100.022003173828 18210.814453125 0.48
1265 112.021865844727 105520.359375 2.8 637 112.021865844727 105520.359375 2.8
1266 112.029098510742 4534.3564453125 0.12 638 112.029098510742 4534.3564453125 0.12
1274 170.074661254883 55442.0390625 1.47 646 170.074661254883 55442.0390625 1.47
1275 197.064270019531 5371.8564453125 0.14 647 197.064270019531 5371.8564453125 0.14
1276 197.093124389648 3679.029296875 0.1 648 197.093124389648 3679.029296875 0.1
1277 214.064468383789 307880.84375 8.16 649 214.064468383789 307880.84375 8.16
1278 650
1279 RECORD_TITLE: MZ:214.0624 | RT:55.4 | grpid:172 | file:NA
1280 MS$FOCUSED_ION: PRECURSOR_M/Z 214.06240374159
1281 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188
1282 XCMS groupid (grpid): 172
1283 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
1284 PK$NUM_PEAK: 14
1285 PK$PEAK: m/z int. rel.int.
1286 100.022003173828 18210.814453125 0.48
1287 112.021865844727 105520.359375 2.8
1288 112.029098510742 4534.3564453125 0.12
1289 127.032608032227 3771385.25 100
1290 129.048873901367 9994.1298828125 0.26
1291 137.094848632812 40517.13671875 1.07
1292 139.032440185547 14027.0390625 0.37
1293 141.000549316406 32761.166015625 0.87
1294 141.048263549805 10484.16796875 0.28
1295 158.02702331543 16497.7265625 0.44
1296 170.074661254883 55442.0390625 1.47
1297 197.064270019531 5371.8564453125 0.14
1298 197.093124389648 3679.029296875 0.1
1299 214.064468383789 307880.84375 8.16
1300
1301 RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:NA 651 RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:NA
1302 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909 652 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909
1303 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403 653 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
1304 XCMS groupid (grpid): 180 654 XCMS groupid (grpid): 180
1305 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 655 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
1306 PK$NUM_PEAK: 3
1307 PK$PEAK: m/z int. rel.int.
1308 129.054916381836 3304.31335449219 28.7
1309 159.066215515137 3238.22875976562 28.13
1310 218.138671875 11511.6791992188 100
1311
1312 RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:NA
1313 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909
1314 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
1315 XCMS groupid (grpid): 180
1316 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
1317 PK$NUM_PEAK: 3 656 PK$NUM_PEAK: 3
1318 PK$PEAK: m/z int. rel.int. 657 PK$PEAK: m/z int. rel.int.
1319 129.054916381836 3304.31335449219 28.7 658 129.054916381836 3304.31335449219 28.7
1320 159.066215515137 3238.22875976562 28.13 659 159.066215515137 3238.22875976562 28.13
1321 218.138671875 11511.6791992188 100 660 218.138671875 11511.6791992188 100
1322 661
1323 RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:NA 662 RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:NA
1324 MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256 663 MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256
1325 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 664 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
1326 XCMS groupid (grpid): 182 665 XCMS groupid (grpid): 182
1327 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 666 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
1328 PK$NUM_PEAK: 23 667 PK$NUM_PEAK: 23
1329 PK$PEAK: m/z int. rel.int. 668 PK$PEAK: m/z int. rel.int.
1330 105.063270568848 4203.001953125 0.19 669 105.063270568848 4203.001953125 0.19
1331 110.096893310547 4522.54443359375 0.21 670 110.096893310547 4522.54443359375 0.21
1332 112.11270904541 5338.60205078125 0.24 671 112.11270904541 5338.60205078125 0.24
1349 203.142929077148 100537.1796875 4.59 688 203.142929077148 100537.1796875 4.59
1350 219.133995056152 205882.671875 9.4 689 219.133995056152 205882.671875 9.4
1351 219.17414855957 312209.53125 14.26 690 219.17414855957 312209.53125 14.26
1352 222.249847412109 3721.74389648438 0.17 691 222.249847412109 3721.74389648438 0.17
1353 692
1354 RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:NA
1355 MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256
1356 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
1357 XCMS groupid (grpid): 182
1358 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
1359 PK$NUM_PEAK: 23
1360 PK$PEAK: m/z int. rel.int.
1361 105.063270568848 4203.001953125 0.19
1362 110.096893310547 4522.54443359375 0.21
1363 112.11270904541 5338.60205078125 0.24
1364 116.986259460449 5649.759765625 0.26
1365 117.065921783447 4423.58276367188 0.2
1366 119.085418701172 4587.7412109375 0.21
1367 121.101333618164 5698.80517578125 0.26
1368 126.091411590576 18157.0063476562 0.83
1369 128.10718536377 111406.86328125 5.09
1370 132.101951599121 2189822.5 100
1371 133.101219177246 5414.54345703125 0.25
1372 155.117767333984 24587.1943359375 1.12
1373 161.132385253906 6279.27978515625 0.29
1374 172.096343994141 31113.580078125 1.42
1375 172.097229003906 28655.04296875 1.31
1376 173.12841796875 984785.375 44.97
1377 180.904510498047 3674.49365234375 0.17
1378 201.123176574707 136627.3984375 6.24
1379 202.754135131836 3789.76586914062 0.17
1380 203.142929077148 100537.1796875 4.59
1381 219.133995056152 205882.671875 9.4
1382 219.17414855957 312209.53125 14.26
1383 222.249847412109 3721.74389648438 0.17
1384
1385 RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:NA 693 RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:NA
1386 MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597 694 MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597
1387 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273 695 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273
1388 XCMS groupid (grpid): 199 696 XCMS groupid (grpid): 199
1389 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 697 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
1390 PK$NUM_PEAK: 50 698 PK$NUM_PEAK: 50
1391 PK$PEAK: m/z int. rel.int. 699 PK$PEAK: m/z int. rel.int.
1392 109.063594818115 4099.17810058594 0.09 700 109.063594818115 4099.17810058594 0.09
1393 110.071586608887 4606571.125 100 701 110.071586608887 4606571.125 100
1394 111.055355072021 16824.1384277344 0.37 702 111.055355072021 16824.1384277344 0.37
1438 224.923370361328 3780.64306640625 0.08 746 224.923370361328 3780.64306640625 0.08
1439 227.097503662109 23334.078125 0.51 747 227.097503662109 23334.078125 0.51
1440 227.113609313965 227937.2578125 4.95 748 227.113609313965 227937.2578125 4.95
1441 227.117202758789 127066.21484375 2.76 749 227.117202758789 127066.21484375 2.76
1442 750
1443 RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:NA
1444 MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597
1445 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273
1446 XCMS groupid (grpid): 199
1447 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
1448 PK$NUM_PEAK: 50
1449 PK$PEAK: m/z int. rel.int.
1450 109.063594818115 4099.17810058594 0.09
1451 110.071586608887 4606571.125 100
1452 111.055355072021 16824.1384277344 0.37
1453 112.087244033813 31606.4399414062 0.69
1454 114.961769104004 4038.513671875 0.09
1455 116.062522888184 5434.8310546875 0.12
1456 116.070899963379 108820.723754883 2.36
1457 120.884796142578 3409.80908203125 0.07
1458 122.071460723877 668040.0546875 14.5
1459 124.08678817749 5013.32995605469 0.11
1460 128.031921386719 62183.078125 1.35
1461 134.071258544922 4929.89697265625 0.11
1462 136.086967468262 36068.7158203125 0.78
1463 138.06615447998 43180.4565429688 0.94
1464 139.050079345703 7219.65087890625 0.16
1465 139.05094909668 6357.27099609375 0.14
1466 145.14469909668 3823.6279296875 0.08
1467 146.07105255127 77607.84375 1.68
1468 147.054962158203 5208.69189453125 0.11
1469 148.086982727051 6629.76416015625 0.14
1470 150.785430908203 5283.994140625 0.11
1471 152.081787109375 224660.015625 4.88
1472 153.128067016602 3270.22680664062 0.07
1473 154.060882568359 5990.9248046875 0.13
1474 156.076755523682 1901705.28125 41.28
1475 159.049118041992 4586.6982421875 0.1
1476 163.965179443359 4605.9501953125 0.1
1477 164.081802368164 596054.265625 12.94
1478 164.141479492188 5804.94580078125 0.13
1479 166.061492919922 7163.70751953125 0.16
1480 166.096435546875 3583.4150390625 0.08
1481 166.09748840332 7788.17895507812 0.17
1482 178.063537597656 5560.33203125 0.12
1483 180.076679229736 171533.73828125 3.72
1484 181.108413696289 421327.8359375 9.15
1485 182.090789794922 6439.70166015625 0.14
1486 182.092300415039 18926.6875 0.41
1487 185.092224121094 28311.791015625 0.61
1488 185.227569580078 5673.0751953125 0.12
1489 192.076854705811 105337.634765625 2.29
1490 198.087059020996 60026.3125 1.3
1491 198.102767944336 5951.31640625 0.13
1492 198.869476318359 3270.02294921875 0.07
1493 209.103118896484 71219.1015625 1.55
1494 209.104988098145 47095.048828125 1.02
1495 210.0871925354 787180.640625 17.09
1496 224.923370361328 3780.64306640625 0.08
1497 227.097503662109 23334.078125 0.51
1498 227.113609313965 227937.2578125 4.95
1499 227.117202758789 127066.21484375 2.76
1500
1501 RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:NA 751 RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:NA
1502 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191 752 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191
1503 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 753 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
1504 XCMS groupid (grpid): 205 754 XCMS groupid (grpid): 205
1505 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 755 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
1506 PK$NUM_PEAK: 12 756 PK$NUM_PEAK: 12
1507 PK$PEAK: m/z int. rel.int. 757 PK$PEAK: m/z int. rel.int.
1508 114.05523109436 66915.3701171875 5.81 758 114.05523109436 66915.3701171875 5.81
1509 114.091661453247 33961.0014648438 2.95 759 114.091661453247 33961.0014648438 2.95
1510 116.070810317993 22184.2001953125 1.93 760 116.070810317993 22184.2001953125 1.93
1516 155.118011474609 11454.3654785156 1 766 155.118011474609 11454.3654785156 1
1517 170.080986022949 42620.857421875 3.7 767 170.080986022949 42620.857421875 3.7
1518 183.112724304199 127935.296875 11.12 768 183.112724304199 127935.296875 11.12
1519 229.154579162598 1150887.0625 100 769 229.154579162598 1150887.0625 100
1520 770
1521 RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:NA
1522 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191
1523 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
1524 XCMS groupid (grpid): 205
1525 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
1526 PK$NUM_PEAK: 12
1527 PK$PEAK: m/z int. rel.int.
1528 114.05523109436 66915.3701171875 5.81
1529 114.091661453247 33961.0014648438 2.95
1530 116.070810317993 22184.2001953125 1.93
1531 118.086498260498 101098.829101562 8.78
1532 124.075803756714 91827.01171875 7.98
1533 126.091516494751 15682.7749023438 1.36
1534 138.09118270874 16932.7791748047 1.47
1535 142.086242675781 627497.8125 54.52
1536 155.118011474609 11454.3654785156 1
1537 170.080986022949 42620.857421875 3.7
1538 183.112724304199 127935.296875 11.12
1539 229.154579162598 1150887.0625 100
1540
1541 RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:NA 771 RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:NA
1542 MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093 772 MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093
1543 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434 773 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434
1544 XCMS groupid (grpid): 206 774 XCMS groupid (grpid): 206
1545 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 775 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
1546 PK$NUM_PEAK: 29 776 PK$NUM_PEAK: 29
1547 PK$PEAK: m/z int. rel.int. 777 PK$PEAK: m/z int. rel.int.
1548 100.23999786377 2375.47680664062 3.65 778 100.23999786377 2375.47680664062 3.65
1549 103.442092895508 2566.20703125 3.94 779 103.442092895508 2566.20703125 3.94
1550 118.637107849121 2638.11669921875 4.05 780 118.637107849121 2638.11669921875 4.05
1573 230.138221740723 65130.369140625 100 803 230.138221740723 65130.369140625 100
1574 230.155090332031 8631.9453125 13.25 804 230.155090332031 8631.9453125 13.25
1575 230.157638549805 8235.0732421875 12.64 805 230.157638549805 8235.0732421875 12.64
1576 252.623626708984 2589.5390625 3.98 806 252.623626708984 2589.5390625 3.98
1577 807
1578 RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:NA
1579 MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093
1580 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434
1581 XCMS groupid (grpid): 206
1582 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
1583 PK$NUM_PEAK: 29
1584 PK$PEAK: m/z int. rel.int.
1585 100.23999786377 2375.47680664062 3.65
1586 103.442092895508 2566.20703125 3.94
1587 118.637107849121 2638.11669921875 4.05
1588 133.330627441406 2652.22534179688 4.07
1589 134.948608398438 2629.12426757812 4.04
1590 139.023971557617 2837.33520507812 4.36
1591 144.102348327637 9560.11743164062 14.68
1592 154.53678894043 2769.9482421875 4.25
1593 155.723358154297 2731.0634765625 4.19
1594 157.907409667969 2933.0439453125 4.5
1595 166.047752380371 12590.408203125 19.33
1596 167.984619140625 2446.177734375 3.76
1597 170.596984863281 2782.6201171875 4.27
1598 170.705688476562 2597.7197265625 3.99
1599 171.065044403076 50429.2275390625 77.43
1600 175.505096435547 2865.88891601562 4.4
1601 175.522003173828 2354.20971679688 3.61
1602 184.334548950195 2978.513671875 4.57
1603 198.879165649414 3006.13061523438 4.62
1604 199.904586791992 2728.13745117188 4.19
1605 204.917419433594 2715.51708984375 4.17
1606 224.660781860352 2611.29052734375 4.01
1607 230.046417236328 4664.95068359375 7.16
1608 230.048034667969 3023.58984375 4.64
1609 230.074829101562 3314.45288085938 5.09
1610 230.138221740723 65130.369140625 100
1611 230.155090332031 8631.9453125 13.25
1612 230.157638549805 8235.0732421875 12.64
1613 252.623626708984 2589.5390625 3.98
1614
1615 RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:NA 808 RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:NA
1616 MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829 809 MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829
1617 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 810 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
1618 XCMS groupid (grpid): 209 811 XCMS groupid (grpid): 209
1619 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 812 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
1620 PK$NUM_PEAK: 10 813 PK$NUM_PEAK: 10
1621 PK$PEAK: m/z int. rel.int. 814 PK$PEAK: m/z int. rel.int.
1622 111.466903686523 3197.19702148438 12.37 815 111.466903686523 3197.19702148438 12.37
1623 116.07112121582 3271.9736328125 12.66 816 116.07112121582 3271.9736328125 12.66
1624 116.427024841309 2544.30590820312 9.85 817 116.427024841309 2544.30590820312 9.85
1628 179.655456542969 2593.84716796875 10.04 821 179.655456542969 2593.84716796875 10.04
1629 185.16487121582 8175.68310546875 31.64 822 185.16487121582 8175.68310546875 31.64
1630 231.170913696289 13019.9536132812 50.38 823 231.170913696289 13019.9536132812 50.38
1631 242.216293334961 3109.39599609375 12.03 824 242.216293334961 3109.39599609375 12.03
1632 825
1633 RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:NA
1634 MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829
1635 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
1636 XCMS groupid (grpid): 209
1637 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
1638 PK$NUM_PEAK: 10
1639 PK$PEAK: m/z int. rel.int.
1640 111.466903686523 3197.19702148438 12.37
1641 116.07112121582 3271.9736328125 12.66
1642 116.427024841309 2544.30590820312 9.85
1643 118.086345672607 25840.970703125 100
1644 132.357925415039 2541.77392578125 9.84
1645 134.190277099609 2779.22607421875 10.76
1646 179.655456542969 2593.84716796875 10.04
1647 185.16487121582 8175.68310546875 31.64
1648 231.170913696289 13019.9536132812 50.38
1649 242.216293334961 3109.39599609375 12.03
1650
1651 RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:NA 826 RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:NA
1652 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464 827 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464
1653 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 828 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
1654 XCMS groupid (grpid): 214 829 XCMS groupid (grpid): 214
1655 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 830 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
1656 PK$NUM_PEAK: 10 831 PK$NUM_PEAK: 10
1657 PK$PEAK: m/z int. rel.int. 832 PK$PEAK: m/z int. rel.int.
1658 101.071445465088 51549.6220703125 22.45 833 101.071445465088 51549.6220703125 22.45
1659 102.055372238159 59090.75 25.73 834 102.055372238159 59090.75 25.73
1660 120.065715789795 229656.7109375 100 835 120.065715789795 229656.7109375 100
1664 152.106994628906 4649.77038574219 2.02 839 152.106994628906 4649.77038574219 2.02
1665 187.144111633301 99860.6418457031 43.48 840 187.144111633301 99860.6418457031 43.48
1666 215.139053344727 44730.51171875 19.48 841 215.139053344727 44730.51171875 19.48
1667 233.149715423584 36734.1889648438 16 842 233.149715423584 36734.1889648438 16
1668 843
1669 RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:NA
1670 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464
1671 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
1672 XCMS groupid (grpid): 214
1673 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
1674 PK$NUM_PEAK: 10
1675 PK$PEAK: m/z int. rel.int.
1676 101.071445465088 51549.6220703125 22.45
1677 102.055372238159 59090.75 25.73
1678 120.065715789795 229656.7109375 100
1679 130.04984664917 47252.4462890625 20.58
1680 132.101989746094 29734.6357421875 12.95
1681 142.122745513916 19527.9644775391 8.5
1682 152.106994628906 4649.77038574219 2.02
1683 187.144111633301 99860.6418457031 43.48
1684 215.139053344727 44730.51171875 19.48
1685 233.149715423584 36734.1889648438 16
1686
1687 RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:NA 844 RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:NA
1688 MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716 845 MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716
1689 AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952 846 AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952
1690 XCMS groupid (grpid): 234 847 XCMS groupid (grpid): 234
1691 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 848 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
1692 PK$NUM_PEAK: 13 849 PK$NUM_PEAK: 13
1693 PK$PEAK: m/z int. rel.int. 850 PK$PEAK: m/z int. rel.int.
1694 104.992706298828 378396.8125 100 851 104.992706298828 378396.8125 100
1695 104.999923706055 7185.41552734375 1.9 852 104.999923706055 7185.41552734375 1.9
1696 134.019111633301 14298.7292480469 3.78 853 134.019111633301 14298.7292480469 3.78
1703 186.912002563477 72985.9140625 19.29 860 186.912002563477 72985.9140625 19.29
1704 186.995803833008 4622.62060546875 1.22 861 186.995803833008 4622.62060546875 1.22
1705 204.922698974609 55473.91796875 14.66 862 204.922698974609 55473.91796875 14.66
1706 216.667694091797 2451.92456054688 0.65 863 216.667694091797 2451.92456054688 0.65
1707 864
1708 RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:NA
1709 MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716
1710 AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952
1711 XCMS groupid (grpid): 234
1712 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
1713 PK$NUM_PEAK: 13
1714 PK$PEAK: m/z int. rel.int.
1715 104.992706298828 378396.8125 100
1716 104.999923706055 7185.41552734375 1.9
1717 134.019111633301 14298.7292480469 3.78
1718 146.019165039062 4753.09130859375 1.26
1719 162.950744628906 3319.13793945312 0.88
1720 164.879348754883 2862.37036132812 0.76
1721 171.35090637207 2969.00439453125 0.78
1722 183.394256591797 2706.86157226562 0.72
1723 186.895538330078 3287.81958007812 0.87
1724 186.912002563477 72985.9140625 19.29
1725 186.995803833008 4622.62060546875 1.22
1726 204.922698974609 55473.91796875 14.66
1727 216.667694091797 2451.92456054688 0.65
1728
1729 RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:NA 865 RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:NA
1730 MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262 866 MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262
1731 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 867 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
1732 XCMS groupid (grpid): 235 868 XCMS groupid (grpid): 235
1733 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 869 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
1734 PK$NUM_PEAK: 12 870 PK$NUM_PEAK: 12
1735 PK$PEAK: m/z int. rel.int. 871 PK$PEAK: m/z int. rel.int.
1736 102.847290039062 7233.47998046875 0.35 872 102.847290039062 7233.47998046875 0.35
1737 103.039363861084 10410.1005859375 0.51 873 103.039363861084 10410.1005859375 0.51
1738 113.034893035889 2059466.625 100 874 113.034893035889 2059466.625 100
1744 158.082015991211 5685.69775390625 0.28 880 158.082015991211 5685.69775390625 0.28
1745 183.691345214844 6732.88623046875 0.33 881 183.691345214844 6732.88623046875 0.33
1746 245.16056060791 18422.296875 0.89 882 245.16056060791 18422.296875 0.89
1747 269.657653808594 5373.13623046875 0.26 883 269.657653808594 5373.13623046875 0.26
1748 884
1749 RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:NA
1750 MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262
1751 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
1752 XCMS groupid (grpid): 235
1753 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
1754 PK$NUM_PEAK: 12
1755 PK$PEAK: m/z int. rel.int.
1756 102.847290039062 7233.47998046875 0.35
1757 103.039363861084 10410.1005859375 0.51
1758 113.034893035889 2059466.625 100
1759 115.039226531982 50216.791015625 2.44
1760 127.821929931641 6439.4697265625 0.31
1761 133.049758911133 65999.25390625 3.2
1762 137.333404541016 5343.7626953125 0.26
1763 149.172576904297 5415.865234375 0.26
1764 158.082015991211 5685.69775390625 0.28
1765 183.691345214844 6732.88623046875 0.33
1766 245.16056060791 18422.296875 0.89
1767 269.657653808594 5373.13623046875 0.26
1768
1769 RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:NA 885 RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:NA
1770 MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526 886 MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526
1771 AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412 887 AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412
1772 XCMS groupid (grpid): 238 888 XCMS groupid (grpid): 238
1773 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 889 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
1774 PK$NUM_PEAK: 53 890 PK$NUM_PEAK: 53
1775 PK$PEAK: m/z int. rel.int. 891 PK$PEAK: m/z int. rel.int.
1776 100.075996398926 13907.2685546875 1.41 892 100.075996398926 13907.2685546875 1.41
1777 101.071376800537 78530.54296875 7.97 893 101.071376800537 78530.54296875 7.97
1778 101.107837677002 13021.5205078125 1.32 894 101.107837677002 13021.5205078125 1.32
1825 246.142807006836 36884.310546875 3.74 941 246.142807006836 36884.310546875 3.74
1826 246.180618286133 44683.25 4.53 942 246.180618286133 44683.25 4.53
1827 246.202621459961 5074.580078125 0.51 943 246.202621459961 5074.580078125 0.51
1828 262.875 3137.12841796875 0.32 944 262.875 3137.12841796875 0.32
1829 945
1830 RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:NA
1831 MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526
1832 AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412
1833 XCMS groupid (grpid): 238
1834 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
1835 PK$NUM_PEAK: 53
1836 PK$PEAK: m/z int. rel.int.
1837 100.075996398926 13907.2685546875 1.41
1838 101.071376800537 78530.54296875 7.97
1839 101.107837677002 13021.5205078125 1.32
1840 102.055397033691 10497.6481933594 1.06
1841 105.111312866211 3550.4013671875 0.36
1842 111.054954528809 3121.79370117188 0.32
1843 111.055686950684 4715.681640625 0.48
1844 112.087310791016 33766.8388671875 3.43
1845 116.070816040039 5874.92333984375 0.6
1846 117.074378967285 4742.4384765625 0.48
1847 117.102447509766 34718.7734375 3.52
1848 118.086410522461 60193.091796875 6.11
1849 127.533218383789 3126.70092773438 0.32
1850 129.102493286133 114568.01953125 11.62
1851 129.113304138184 16345.7446289062 1.66
1852 130.049964904785 912668.53125 92.58
1853 130.08634185791 160788.3125 16.31
1854 130.096298217773 5541.70068359375 0.56
1855 137.720031738281 2940.19921875 0.3
1856 138.091659545898 3917.65002441406 0.4
1857 138.102615356445 11640.97265625 1.18
1858 144.558670043945 3019.34936523438 0.31
1859 147.076385498047 985817.1875 100
1860 147.112739562988 188613.15625 19.13
1861 156.300552368164 3563.12890625 0.36
1862 158.09228515625 3452.87084960938 0.35
1863 162.474563598633 2948.10424804688 0.3
1864 171.07585144043 4631.97448730469 0.47
1865 172.887664794922 3349.94604492188 0.34
1866 173.957077026367 3202.59350585938 0.32
1867 175.118850708008 4633.72509765625 0.47
1868 175.700073242188 2696.47802734375 0.27
1869 177.550689697266 3003.36254882812 0.3
1870 182.128219604492 12645.0830078125 1.28
1871 183.112503051758 32286.9091796875 3.28
1872 184.344192504883 2776.12524414062 0.28
1873 190.794464111328 3111.716796875 0.32
1874 194.080947875977 3669.88256835938 0.37
1875 196.987716674805 2927.38989257812 0.3
1876 200.047790527344 22924.576171875 2.33
1877 200.048919677734 17289.095703125 1.75
1878 211.107360839844 5091.181640625 0.52
1879 211.143585205078 4624.5439453125 0.47
1880 214.018432617188 2903.59130859375 0.29
1881 228.13404083252 31948.7939453125 3.24
1882 228.170013427734 5492.08544921875 0.56
1883 229.11824798584 28573.6005859375 2.9
1884 229.15406036377 6615.69458007812 0.67
1885 246.055038452148 17687.0541992188 1.79
1886 246.142807006836 36884.310546875 3.74
1887 246.180618286133 44683.25 4.53
1888 246.202621459961 5074.580078125 0.51
1889 262.875 3137.12841796875 0.32
1890
1891 RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:NA 946 RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:NA
1892 MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772 947 MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772
1893 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 948 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
1894 XCMS groupid (grpid): 241 949 XCMS groupid (grpid): 241
1895 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 950 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
1896 PK$NUM_PEAK: 5 951 PK$NUM_PEAK: 5
1897 PK$PEAK: m/z int. rel.int. 952 PK$PEAK: m/z int. rel.int.
1898 138.091659545898 13378.8500976562 19.75 953 138.091659545898 13378.8500976562 19.75
1899 155.117858886719 15192.2561035156 22.42 954 155.117858886719 15192.2561035156 22.42
1900 183.112731933594 67754.4091796875 100 955 183.112731933594 67754.4091796875 100
1901 229.118698120117 15290.9594726562 22.57 956 229.118698120117 15290.9594726562 22.57
1902 247.128921508789 19688.0512695312 29.06 957 247.128921508789 19688.0512695312 29.06
1903 958
1904 RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:NA
1905 MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772
1906 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
1907 XCMS groupid (grpid): 241
1908 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
1909 PK$NUM_PEAK: 5
1910 PK$PEAK: m/z int. rel.int.
1911 138.091659545898 13378.8500976562 19.75
1912 155.117858886719 15192.2561035156 22.42
1913 183.112731933594 67754.4091796875 100
1914 229.118698120117 15290.9594726562 22.57
1915 247.128921508789 19688.0512695312 29.06
1916
1917 RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:NA 959 RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:NA
1918 MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248 960 MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248
1919 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 961 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
1920 XCMS groupid (grpid): 246 962 XCMS groupid (grpid): 246
1921 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 963 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
1922 PK$NUM_PEAK: 35 964 PK$NUM_PEAK: 35
1923 PK$PEAK: m/z int. rel.int. 965 PK$PEAK: m/z int. rel.int.
1924 100.417434692383 3012.53979492188 0.28 966 100.417434692383 3012.53979492188 0.28
1925 102.05534362793 5758.3828125 0.54 967 102.05534362793 5758.3828125 0.54
1926 110.071601867676 46123.9765625 4.3 968 110.071601867676 46123.9765625 4.3
1955 203.09098815918 35861.9765625 3.34 997 203.09098815918 35861.9765625 3.34
1956 232.069046020508 176954.0859375 16.5 998 232.069046020508 176954.0859375 16.5
1957 249.095626831055 776862.5 72.44 999 249.095626831055 776862.5 72.44
1958 256.981597900391 3960.87768554688 0.37 1000 256.981597900391 3960.87768554688 0.37
1959 1001
1960 RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:NA
1961 MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248
1962 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
1963 XCMS groupid (grpid): 246
1964 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
1965 PK$NUM_PEAK: 35
1966 PK$PEAK: m/z int. rel.int.
1967 100.417434692383 3012.53979492188 0.28
1968 102.05534362793 5758.3828125 0.54
1969 110.071601867676 46123.9765625 4.3
1970 112.037220001221 1072468.03125 100
1971 112.310897827148 3575.49780273438 0.33
1972 120.003299713135 5156.8876953125 0.48
1973 120.065299987793 4691.2216796875 0.44
1974 120.065902709961 10654.81640625 0.99
1975 125.015129089355 3768.94604492188 0.35
1976 130.047882080078 4939.74560546875 0.46
1977 130.049179077148 4996.4912109375 0.47
1978 132.053268432617 139582.8203125 13.02
1979 133.037254333496 29048.3193359375 2.71
1980 134.018768310547 11701.443359375 1.09
1981 147.712509155273 3520.52807617188 0.33
1982 153.063293457031 12238.2700195312 1.14
1983 155.546905517578 4072.21923828125 0.38
1984 157.506332397461 3476.060546875 0.32
1985 160.048057556152 194049.171875 18.09
1986 173.029731750488 18022.41015625 1.68
1987 177.075286865234 3303.73095703125 0.31
1988 178.058631896973 344922.0625 32.16
1989 180.905288696289 3644.25463867188 0.34
1990 187.095680236816 9869.19897460938 0.92
1991 191.040191650391 216094.0078125 20.15
1992 191.058059692383 6976.28173828125 0.65
1993 191.076469421387 70589.7421875 6.58
1994 193.122329711914 6411.677734375 0.6
1995 196.547912597656 3137.29174804688 0.29
1996 201.074180603027 7072.25317382812 0.66
1997 203.089859008789 23535.162109375 2.19
1998 203.09098815918 35861.9765625 3.34
1999 232.069046020508 176954.0859375 16.5
2000 249.095626831055 776862.5 72.44
2001 256.981597900391 3960.87768554688 0.37
2002
2003 RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:NA 1002 RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:NA
2004 MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701 1003 MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701
2005 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 1004 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
2006 XCMS groupid (grpid): 254 1005 XCMS groupid (grpid): 254
2007 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 1006 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
2008 PK$NUM_PEAK: 18 1007 PK$NUM_PEAK: 18
2009 PK$PEAK: m/z int. rel.int. 1008 PK$PEAK: m/z int. rel.int.
2010 107.091743469238 2954.37670898438 3.72 1009 107.091743469238 2954.37670898438 3.72
2011 107.339874267578 2320.88403320312 2.92 1010 107.339874267578 2320.88403320312 2.92
2012 110.071685791016 35854.03515625 45.17 1011 110.071685791016 35854.03515625 45.17
2024 200.121810913086 2855.59790039062 3.6 1023 200.121810913086 2855.59790039062 3.6
2025 212.793746948242 3007.59448242188 3.79 1024 212.793746948242 3007.59448242188 3.79
2026 235.118865966797 4881.416015625 6.15 1025 235.118865966797 4881.416015625 6.15
2027 253.152229309082 79373.50390625 100 1026 253.152229309082 79373.50390625 100
2028 1027
2029 RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:NA
2030 MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701
2031 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
2032 XCMS groupid (grpid): 254
2033 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
2034 PK$NUM_PEAK: 18
2035 PK$PEAK: m/z int. rel.int.
2036 107.091743469238 2954.37670898438 3.72
2037 107.339874267578 2320.88403320312 2.92
2038 110.071685791016 35854.03515625 45.17
2039 115.528038024902 2485.31811523438 3.13
2040 120.081520080566 3132.15551757812 3.95
2041 124.155448913574 2436.33129882812 3.07
2042 140.068023681641 35309.353515625 44.49
2043 141.054458618164 2880.50244140625 3.63
2044 153.270446777344 2888.85546875 3.64
2045 154.083778381348 21452.6298828125 27.03
2046 156.076873779297 3850.58935546875 4.85
2047 157.152938842773 2905.64404296875 3.66
2048 169.125030517578 2750.21606445312 3.46
2049 193.291427612305 2772.30908203125 3.49
2050 200.121810913086 2855.59790039062 3.6
2051 212.793746948242 3007.59448242188 3.79
2052 235.118865966797 4881.416015625 6.15
2053 253.152229309082 79373.50390625 100
2054
2055 RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:NA 1028 RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:NA
2056 MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855 1029 MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855
2057 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 1030 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
2058 XCMS groupid (grpid): 268 1031 XCMS groupid (grpid): 268
2059 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 1032 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
2060 PK$NUM_PEAK: 23 1033 PK$NUM_PEAK: 23
2061 PK$PEAK: m/z int. rel.int. 1034 PK$PEAK: m/z int. rel.int.
2062 101.071380615234 114815.37109375 23.87 1035 101.071380615234 114815.37109375 23.87
2063 101.107915878296 11081.80859375 2.3 1036 101.107915878296 11081.80859375 2.3
2064 102.055484771729 26084.1904296875 5.42 1037 102.055484771729 26084.1904296875 5.42
2081 242.149703979492 437216.94140625 90.89 1054 242.149703979492 437216.94140625 90.89
2082 243.13374710083 59472.890625 12.36 1055 243.13374710083 59472.890625 12.36
2083 260.160194396973 87506.4096679688 18.19 1056 260.160194396973 87506.4096679688 18.19
2084 260.196388244629 21219.4587402344 4.41 1057 260.196388244629 21219.4587402344 4.41
2085 1058
2086 RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:NA
2087 MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855
2088 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
2089 XCMS groupid (grpid): 268
2090 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
2091 PK$NUM_PEAK: 23
2092 PK$PEAK: m/z int. rel.int.
2093 101.071380615234 114815.37109375 23.87
2094 101.107915878296 11081.80859375 2.3
2095 102.055484771729 26084.1904296875 5.42
2096 129.065994262695 75669.8544921875 15.73
2097 129.102333068848 46826.5439453125 9.73
2098 130.049961090088 438167.596679688 91.09
2099 130.086395263672 37188.6362304688 7.73
2100 131.118072509766 62715.0307617188 13.04
2101 132.101974487305 132446.850585938 27.53
2102 143.117904663086 98170.537109375 20.41
2103 147.076370239258 481020.254882812 100
2104 147.112670898438 45135.3701171875 9.38
2105 157.133472442627 57942.240234375 12.05
2106 171.076461791992 5268.70166015625 1.1
2107 171.112846374512 20033.158203125 4.16
2108 185.128776550293 19734.0703125 4.1
2109 196.144348144531 224106.953125 46.59
2110 197.128398895264 78605.6645507812 16.34
2111 225.123069763184 17221.3359375 3.58
2112 242.149703979492 437216.94140625 90.89
2113 243.13374710083 59472.890625 12.36
2114 260.160194396973 87506.4096679688 18.19
2115 260.196388244629 21219.4587402344 4.41
2116
2117 RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:NA 1059 RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:NA
2118 MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713 1060 MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713
2119 AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424 1061 AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424
2120 XCMS groupid (grpid): 278 1062 XCMS groupid (grpid): 278
2121 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 1063 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
2122 PK$NUM_PEAK: 20 1064 PK$NUM_PEAK: 20
2123 PK$PEAK: m/z int. rel.int. 1065 PK$PEAK: m/z int. rel.int.
2124 102.054862976074 2515.89672851562 17.27 1066 102.054862976074 2515.89672851562 17.27
2125 104.229377746582 2670.97973632812 18.33 1067 104.229377746582 2670.97973632812 18.33
2126 107.425888061523 3018.11962890625 20.72 1068 107.425888061523 3018.11962890625 20.72
2140 181.097015380859 4316.86547851562 29.63 1082 181.097015380859 4316.86547851562 29.63
2141 199.107887268066 14568.2543945312 100 1083 199.107887268066 14568.2543945312 100
2142 215.066757202148 2878.05126953125 19.76 1084 215.066757202148 2878.05126953125 19.76
2143 263.089477539062 2743.9130859375 18.83 1085 263.089477539062 2743.9130859375 18.83
2144 1086
2145 RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:NA
2146 MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713
2147 AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424
2148 XCMS groupid (grpid): 278
2149 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
2150 PK$NUM_PEAK: 20
2151 PK$PEAK: m/z int. rel.int.
2152 102.054862976074 2515.89672851562 17.27
2153 104.229377746582 2670.97973632812 18.33
2154 107.425888061523 3018.11962890625 20.72
2155 115.45637512207 3103.68212890625 21.3
2156 125.070919036865 7439.07629394531 51.06
2157 126.956985473633 2508.49682617188 17.22
2158 132.102081298828 8144.29418945312 55.9
2159 142.271881103516 2367.89501953125 16.25
2160 143.180847167969 2537.232421875 17.42
2161 143.889801025391 2502.43676757812 17.18
2162 144.065383911133 4202.63720703125 28.85
2163 147.819519042969 3093.35034179688 21.23
2164 153.460296630859 2812.95043945312 19.31
2165 157.270568847656 2616.5419921875 17.96
2166 162.07625579834 5481.19189453125 37.62
2167 171.07600402832 5756.02001953125 39.51
2168 181.097015380859 4316.86547851562 29.63
2169 199.107887268066 14568.2543945312 100
2170 215.066757202148 2878.05126953125 19.76
2171 263.089477539062 2743.9130859375 18.83
2172
2173 RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:NA 1087 RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:NA
2174 MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613 1088 MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613
2175 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 1089 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
2176 XCMS groupid (grpid): 282 1090 XCMS groupid (grpid): 282
2177 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 1091 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
2178 PK$NUM_PEAK: 26 1092 PK$NUM_PEAK: 26
2179 PK$PEAK: m/z int. rel.int. 1093 PK$PEAK: m/z int. rel.int.
2180 100.917579650879 5901.88012695312 8.09 1094 100.917579650879 5901.88012695312 8.09
2181 114.893154144287 26118.32421875 35.8 1095 114.893154144287 26118.32421875 35.8
2182 116.069046020508 2184.07983398438 2.99 1096 116.069046020508 2184.07983398438 2.99
2202 207.05184173584 14531.7172851562 19.92 1116 207.05184173584 14531.7172851562 19.92
2203 218.967933654785 9198.8681640625 12.61 1117 218.967933654785 9198.8681640625 12.61
2204 221.051002502441 15606.8374023438 21.39 1118 221.051002502441 15606.8374023438 21.39
2205 265.072769165039 5121.220703125 7.02 1119 265.072769165039 5121.220703125 7.02
2206 1120
2207 RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:NA
2208 MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613
2209 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
2210 XCMS groupid (grpid): 282
2211 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
2212 PK$NUM_PEAK: 26
2213 PK$PEAK: m/z int. rel.int.
2214 100.917579650879 5901.88012695312 8.09
2215 114.893154144287 26118.32421875 35.8
2216 116.069046020508 2184.07983398438 2.99
2217 120.003452301025 51449.279296875 70.52
2218 120.011451721191 4107.23486328125 5.63
2219 120.842704772949 2651.08349609375 3.63
2220 128.03197479248 6840.337890625 9.38
2221 132.053787231445 2915.28295898438 4
2222 132.306900024414 2790.7412109375 3.82
2223 143.819931030273 2752.82299804688 3.77
2224 150.013809204102 3940.181640625 5.4
2225 159.014289855957 11402.33984375 15.63
2226 164.029335021973 14976.8408203125 20.53
2227 168.126541137695 2528.20141601562 3.47
2228 177.02466583252 51129.326171875 70.08
2229 178.974731445312 4436.08532714844 6.08
2230 191.040214538574 42986.630859375 58.92
2231 191.076782226562 12744.0219726562 17.47
2232 203.040618896484 12391.6337890625 16.98
2233 205.05598449707 3205.2880859375 4.39
2234 207.014587402344 72961.2890625 100
2235 207.033981323242 5734.98291015625 7.86
2236 207.05184173584 14531.7172851562 19.92
2237 218.967933654785 9198.8681640625 12.61
2238 221.051002502441 15606.8374023438 21.39
2239 265.072769165039 5121.220703125 7.02
2240
2241 RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:NA 1121 RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:NA
2242 MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593 1122 MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593
2243 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 1123 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
2244 XCMS groupid (grpid): 298 1124 XCMS groupid (grpid): 298
2245 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 1125 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
2246 PK$NUM_PEAK: 24 1126 PK$NUM_PEAK: 24
2247 PK$PEAK: m/z int. rel.int. 1127 PK$PEAK: m/z int. rel.int.
2248 104.992702484131 2385384.125 100 1128 104.992702484131 2385384.125 100
2249 112.895988464355 53725.052734375 2.25 1129 112.895988464355 53725.052734375 2.25
2250 113.738670349121 3244.43115234375 0.14 1130 113.738670349121 3244.43115234375 0.14
2268 269.085510253906 8565.349609375 0.36 1148 269.085510253906 8565.349609375 0.36
2269 269.111618041992 15797.35546875 0.66 1149 269.111618041992 15797.35546875 0.66
2270 273.454193115234 2715.39135742188 0.11 1150 273.454193115234 2715.39135742188 0.11
2271 276.519256591797 3091.81103515625 0.13 1151 276.519256591797 3091.81103515625 0.13
2272 1152
2273 RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:NA
2274 MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593
2275 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
2276 XCMS groupid (grpid): 298
2277 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
2278 PK$NUM_PEAK: 24
2279 PK$PEAK: m/z int. rel.int.
2280 104.992702484131 2385384.125 100
2281 112.895988464355 53725.052734375 2.25
2282 113.738670349121 3244.43115234375 0.14
2283 115.773323059082 2838.77758789062 0.12
2284 123.003398895264 4121.5126953125 0.17
2285 130.049285888672 3339.44555664062 0.14
2286 135.772277832031 3055.81420898438 0.13
2287 146.019088745117 20828.4692382812 0.87
2288 148.2451171875 3183.01879882812 0.13
2289 154.949859619141 3207.18774414062 0.13
2290 170.042404174805 13054.3935546875 0.55
2291 176.162475585938 3204.0498046875 0.13
2292 176.406677246094 3311.90942382812 0.14
2293 176.992706298828 5391.88793945312 0.23
2294 186.912040710449 34291.3681640625 1.44
2295 186.995277404785 71035.099609375 2.98
2296 192.990707397461 8688.34057617188 0.36
2297 204.922706604004 23608.8330078125 0.99
2298 252.058502197266 5009.93701171875 0.21
2299 269.039306640625 5043.013671875 0.21
2300 269.085510253906 8565.349609375 0.36
2301 269.111618041992 15797.35546875 0.66
2302 273.454193115234 2715.39135742188 0.11
2303 276.519256591797 3091.81103515625 0.13
2304
2305 RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:NA 1153 RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:NA
2306 MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479 1154 MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479
2307 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914 1155 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
2308 XCMS groupid (grpid): 303 1156 XCMS groupid (grpid): 303
2309 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 1157 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
2310 PK$NUM_PEAK: 59 1158 PK$NUM_PEAK: 59
2311 PK$PEAK: m/z int. rel.int. 1159 PK$PEAK: m/z int. rel.int.
2312 100.076238632202 13580.1105957031 1.92 1160 100.076238632202 13580.1105957031 1.92
2313 110.023941040039 4066.50732421875 0.58 1161 110.023941040039 4066.50732421875 0.58
2314 110.07160949707 5794.01782226562 0.82 1162 110.07160949707 5794.01782226562 0.82
2367 255.11735534668 6694.04296875 0.95 1215 255.11735534668 6694.04296875 0.95
2368 255.122634887695 4730.10205078125 0.67 1216 255.122634887695 4730.10205078125 0.67
2369 255.14493560791 197644.3359375 28.01 1217 255.14493560791 197644.3359375 28.01
2370 272.171417236328 705557.640625 100 1218 272.171417236328 705557.640625 100
2371 1219
2372 RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:NA
2373 MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479
2374 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
2375 XCMS groupid (grpid): 303
2376 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
2377 PK$NUM_PEAK: 59
2378 PK$PEAK: m/z int. rel.int.
2379 100.076238632202 13580.1105957031 1.92
2380 110.023941040039 4066.50732421875 0.58
2381 110.07160949707 5794.01782226562 0.82
2382 112.087251663208 245527.328125 34.8
2383 113.071655273438 4598.30322265625 0.65
2384 114.05598449707 3411.90991210938 0.48
2385 114.103385925293 3633.01293945312 0.51
2386 115.086784362793 29627.4443359375 4.2
2387 116.070888519287 380394.5 53.91
2388 123.485488891602 3156.89135742188 0.45
2389 125.071502685547 6160.11779785156 0.87
2390 127.050369262695 6405.94409179688 0.91
2391 128.070720672607 6157.55749511719 0.87
2392 129.674026489258 3974.34008789062 0.56
2393 130.050064086914 8027.97314453125 1.14
2394 130.097679138184 16020.3298339844 2.27
2395 130.525375366211 2623.5224609375 0.37
2396 134.102203369141 2664.96557617188 0.38
2397 138.055046081543 6695.54516601562 0.95
2398 140.081768035889 38820.794921875 5.5
2399 141.258346557617 3243.73388671875 0.46
2400 144.065307617188 4190.72900390625 0.59
2401 151.123107910156 15358.0568847656 2.18
2402 154.034561157227 3980.0673828125 0.56
2403 157.108360290527 89400.1806640625 12.67
2404 158.092414855957 94847.822265625 13.44
2405 167.11833190918 5960.1396484375 0.84
2406 168.10139465332 3220.1953125 0.46
2407 168.990600585938 9701.21533203125 1.37
2408 172.952041625977 5756.025390625 0.82
2409 172.985542297363 6796.45141601562 0.96
2410 173.092254638672 4668.1748046875 0.66
2411 175.118927001953 400606.59375 56.78
2412 176.587432861328 2728.27294921875 0.39
2413 181.986114501953 14961.6812744141 2.12
2414 182.080230712891 3442.48120117188 0.49
2415 185.103530883789 4269.2392578125 0.61
2416 192.113010406494 11635.4299316406 1.65
2417 194.128993988037 14926.5252685547 2.12
2418 195.112949371338 83137.09375 11.78
2419 196.081298828125 3017.048828125 0.43
2420 196.09642791748 30735.1291503906 4.36
2421 199.996185302734 3998.71301269531 0.57
2422 209.092132568359 3605.17626953125 0.51
2423 209.139106750488 5358.55688476562 0.76
2424 212.139331817627 5097.08142089844 0.72
2425 213.123264312744 223750.30859375 31.71
2426 213.143684387207 5190.94213867188 0.74
2427 223.013259887695 3245.58422851562 0.46
2428 226.118434906006 8015.03002929688 1.14
2429 232.815322875977 2904.64306640625 0.41
2430 237.134162902832 4934.0205078125 0.7
2431 238.117919921875 44665.9409179688 6.33
2432 238.11897277832 25840.982421875 3.66
2433 254.160995483398 76258.599609375 10.81
2434 255.11735534668 6694.04296875 0.95
2435 255.122634887695 4730.10205078125 0.67
2436 255.14493560791 197644.3359375 28.01
2437 272.171417236328 705557.640625 100
2438
2439 RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:NA 1220 RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:NA
2440 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697 1221 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697
2441 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684 1222 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
2442 XCMS groupid (grpid): 306 1223 XCMS groupid (grpid): 306
2443 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 1224 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
2444 PK$NUM_PEAK: 22 1225 PK$NUM_PEAK: 22
2445 PK$PEAK: m/z int. rel.int. 1226 PK$PEAK: m/z int. rel.int.
2446 101.068878173828 3083.6005859375 2.16 1227 101.068878173828 3083.6005859375 2.16
2447 107.794586181641 2516.4248046875 1.76 1228 107.794586181641 2516.4248046875 1.76
2448 111.12141418457 2919.10546875 2.04 1229 111.12141418457 2919.10546875 2.04
2464 213.804061889648 2904.75952148438 2.03 1245 213.804061889648 2904.75952148438 2.03
2465 240.998413085938 3096.86401367188 2.16 1246 240.998413085938 3096.86401367188 2.16
2466 244.528472900391 3161.3740234375 2.21 1247 244.528472900391 3161.3740234375 2.21
2467 293.943817138672 3003.84594726562 2.1 1248 293.943817138672 3003.84594726562 2.1
2468 1249
2469 RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:NA
2470 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697
2471 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
2472 XCMS groupid (grpid): 306
2473 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
2474 PK$NUM_PEAK: 22
2475 PK$PEAK: m/z int. rel.int.
2476 101.068878173828 3083.6005859375 2.16
2477 107.794586181641 2516.4248046875 1.76
2478 111.12141418457 2919.10546875 2.04
2479 115.086799621582 4384.91125488281 3.07
2480 118.139419555664 2762.68212890625 1.93
2481 134.339370727539 3014.974609375 2.11
2482 152.241439819336 2889.55200195312 2.02
2483 157.133628845215 143051.913085938 100
2484 161.092281341553 102580.513183594 71.71
2485 161.105804443359 4702.1435546875 3.29
2486 171.14920425415 63965.1669921875 44.71
2487 171.16291809082 5722.12744140625 4
2488 171.217880249023 2739.57739257812 1.92
2489 175.107788085938 28340.4921875 19.81
2490 185.128726959229 55430.9189453125 38.75
2491 185.144317626953 3739.43701171875 2.61
2492 199.144134521484 8823.5625 6.17
2493 203.91975402832 2890.12939453125 2.02
2494 213.804061889648 2904.75952148438 2.03
2495 240.998413085938 3096.86401367188 2.16
2496 244.528472900391 3161.3740234375 2.21
2497 293.943817138672 3003.84594726562 2.1
2498
2499 RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:NA 1250 RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:NA
2500 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325 1251 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325
2501 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 1252 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
2502 XCMS groupid (grpid): 311 1253 XCMS groupid (grpid): 311
2503 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 1254 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
2504 PK$NUM_PEAK: 36 1255 PK$NUM_PEAK: 36
2505 PK$PEAK: m/z int. rel.int. 1256 PK$PEAK: m/z int. rel.int.
2506 101.117088317871 2863.08325195312 4.34 1257 101.117088317871 2863.08325195312 4.34
2507 102.055328369141 40213.029296875 61.01 1258 102.055328369141 40213.029296875 61.01
2508 103.058689117432 30321.7890625 46 1259 103.058689117432 30321.7890625 46
2538 260.095977783203 11718.8095703125 17.78 1289 260.095977783203 11718.8095703125 17.78
2539 261.079376220703 10932.662109375 16.59 1290 261.079376220703 10932.662109375 16.59
2540 278.105987548828 5054.4541015625 7.67 1291 278.105987548828 5054.4541015625 7.67
2541 296.483093261719 2672.47143554688 4.05 1292 296.483093261719 2672.47143554688 4.05
2542 1293
2543 RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:NA
2544 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325
2545 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
2546 XCMS groupid (grpid): 311
2547 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
2548 PK$NUM_PEAK: 36
2549 PK$PEAK: m/z int. rel.int.
2550 101.117088317871 2863.08325195312 4.34
2551 102.055328369141 40213.029296875 61.01
2552 103.058689117432 30321.7890625 46
2553 111.366973876953 2833.31323242188 4.3
2554 121.485000610352 2537.43798828125 3.85
2555 130.049976348877 64740.119140625 98.22
2556 131.053558349609 65911.845703125 100
2557 135.140594482422 2774.06518554688 4.21
2558 137.712448120117 2819.294921875 4.28
2559 142.942428588867 2860.3330078125 4.34
2560 145.24836730957 2623.4052734375 3.98
2561 148.060188293457 49811.416015625 75.57
2562 149.063926696777 48054.1865234375 72.91
2563 168.065742492676 7964.74584960938 12.08
2564 168.085021972656 3935.74194335938 5.97
2565 169.069152832031 19103.474609375 28.98
2566 171.077941894531 3176.71948242188 4.82
2567 187.943496704102 2877.6943359375 4.37
2568 195.076248168945 5258.607421875 7.98
2569 196.0625 2881.5732421875 4.37
2570 196.079696655273 10778.5263671875 16.35
2571 197.063247680664 10964.5751953125 16.64
2572 200.51123046875 2897.78002929688 4.4
2573 214.070541381836 3659.35961914062 5.55
2574 214.089920043945 3769.673828125 5.72
2575 215.074676513672 16016.048828125 24.3
2576 216.662963867188 3348.08642578125 5.08
2577 241.082122802734 18428.041015625 27.96
2578 242.085220336914 16946.2666015625 25.71
2579 243.068954467773 3263.1953125 4.95
2580 259.091766357422 11490.0615234375 17.43
2581 260.077758789062 3573.9892578125 5.42
2582 260.095977783203 11718.8095703125 17.78
2583 261.079376220703 10932.662109375 16.59
2584 278.105987548828 5054.4541015625 7.67
2585 296.483093261719 2672.47143554688 4.05
2586
2587 RECORD_TITLE: MZ:279.1033 | RT:63.7 | grpid:313 | file:NA 1294 RECORD_TITLE: MZ:279.1033 | RT:63.7 | grpid:313 | file:NA
2588 MS$FOCUSED_ION: PRECURSOR_M/Z 279.103270568746 1295 MS$FOCUSED_ION: PRECURSOR_M/Z 279.103270568746
2589 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916 1296 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916
2590 XCMS groupid (grpid): 313 1297 XCMS groupid (grpid): 313
2591 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 1298 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
2592 PK$NUM_PEAK: 27 1299 PK$NUM_PEAK: 27
2593 PK$PEAK: m/z int. rel.int. 1300 PK$PEAK: m/z int. rel.int.
2594 102.055374145508 99060.15625 12.22 1301 102.055374145508 99060.15625 12.22
2595 104.053268432617 810346.25 100 1302 104.053268432617 810346.25 100
2596 105.037216186523 4860.92724609375 0.6 1303 105.037216186523 4860.92724609375 0.6
2617 186.126800537109 3235.509765625 0.4 1324 186.126800537109 3235.509765625 0.4
2618 216.06852722168 75573.1875 9.33 1325 216.06852722168 75573.1875 9.33
2619 262.074645996094 45437.76171875 5.61 1326 262.074645996094 45437.76171875 5.61
2620 279.099304199219 7316.77685546875 0.9 1327 279.099304199219 7316.77685546875 0.9
2621 1328
2622 RECORD_TITLE: MZ:279.1033 | RT:63.7 | grpid:313 | file:NA
2623 MS$FOCUSED_ION: PRECURSOR_M/Z 279.103270568746
2624 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916
2625 XCMS groupid (grpid): 313
2626 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
2627 PK$NUM_PEAK: 27
2628 PK$PEAK: m/z int. rel.int.
2629 102.055374145508 99060.15625 12.22
2630 104.053268432617 810346.25 100
2631 105.037216186523 4860.92724609375 0.6
2632 105.119819641113 3536.46728515625 0.44
2633 121.028755187988 4230.94873046875 0.52
2634 122.060264587402 48331.40625 5.96
2635 130.049957275391 166260.296875 20.52
2636 130.059768676758 5725.16845703125 0.71
2637 131.016021728516 21972.888671875 2.71
2638 133.031845092773 643111.375 79.36
2639 136.075653076172 6655.1328125 0.82
2640 138.59294128418 3106.81518554688 0.38
2641 140.033798217773 4807.77783203125 0.59
2642 140.070190429688 5408.396484375 0.67
2643 142.049545288086 3321.40600585938 0.41
2644 147.306976318359 3170.48095703125 0.39
2645 149.023406982422 131090.984375 16.18
2646 150.058334350586 539588 66.59
2647 153.8173828125 2858.638671875 0.35
2648 167.081314086914 15029.8408203125 1.85
2649 168.065551757812 121723.78125 15.02
2650 170.062957763672 31012.787109375 3.83
2651 185.091812133789 4823.31982421875 0.6
2652 186.126800537109 3235.509765625 0.4
2653 216.06852722168 75573.1875 9.33
2654 262.074645996094 45437.76171875 5.61
2655 279.099304199219 7316.77685546875 0.9
2656
2657 RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:NA 1329 RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:NA
2658 MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343 1330 MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343
2659 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 1331 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
2660 XCMS groupid (grpid): 315 1332 XCMS groupid (grpid): 315
2661 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 1333 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
2662 PK$NUM_PEAK: 64 1334 PK$NUM_PEAK: 64
2663 PK$PEAK: m/z int. rel.int. 1335 PK$PEAK: m/z int. rel.int.
2664 116.98596572876 61798.4921875 36.7 1336 116.98596572876 61798.4921875 36.7
2665 120.081001281738 11129.6591796875 6.61 1337 120.081001281738 11129.6591796875 6.61
2666 122.500762939453 2979.67431640625 1.77 1338 122.500762939453 2979.67431640625 1.77
2724 279.905609130859 3107.13793945312 1.85 1396 279.905609130859 3107.13793945312 1.85
2725 280.049163818359 13564.6298828125 8.06 1397 280.049163818359 13564.6298828125 8.06
2726 280.126480102539 3986.17358398438 2.37 1398 280.126480102539 3986.17358398438 2.37
2727 302.081359863281 12904.4560546875 7.66 1399 302.081359863281 12904.4560546875 7.66
2728 1400
2729 RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:NA
2730 MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343
2731 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
2732 XCMS groupid (grpid): 315
2733 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
2734 PK$NUM_PEAK: 64
2735 PK$PEAK: m/z int. rel.int.
2736 116.98596572876 61798.4921875 36.7
2737 120.081001281738 11129.6591796875 6.61
2738 122.500762939453 2979.67431640625 1.77
2739 123.669364929199 2818.08227539062 1.67
2740 124.297996520996 2718.25439453125 1.61
2741 126.041282653809 2491.48876953125 1.48
2742 134.996688842773 50228.63671875 29.83
2743 135.49528503418 2877.74267578125 1.71
2744 135.777297973633 2776.31372070312 1.65
2745 136.076446533203 2825.89599609375 1.68
2746 140.002098083496 10751.1904296875 6.39
2747 149.023277282715 8917.1533203125 5.3
2748 150.026840209961 13717.3823242188 8.15
2749 153.006996154785 5331.53100585938 3.17
2750 158.012390136719 19069.6362304688 11.33
2751 165.993629455566 13241.3037109375 7.86
2752 169.017456054688 13469.8449707031 8
2753 176.023086547852 3675.767578125 2.18
2754 181.017181396484 10685.3251953125 6.35
2755 183.033027648926 11589.2138671875 6.88
2756 183.073997497559 4341.4931640625 2.58
2757 184.004425048828 64257.958984375 38.16
2758 187.028060913086 20497.5346679688 12.17
2759 189.010116577148 3022.36352539062 1.79
2760 192.031799316406 21062.65234375 12.51
2761 192.032958984375 60132.24609375 35.71
2762 194.048889160156 30368.8994140625 18.04
2763 196.004333496094 4326.826171875 2.57
2764 197.012634277344 5415.9453125 3.22
2765 199.02751159668 3031.81616210938 1.8
2766 201.04370880127 17200.8422851562 10.22
2767 202.015258789062 14707.4057617188 8.73
2768 206.012451171875 10541.4848632812 6.26
2769 207.019973754883 17314.962890625 10.28
2770 208.028656005859 6188.95556640625 3.68
2771 209.879653930664 2802.0390625 1.66
2772 210.043609619141 38763.333984375 23.02
2773 212.058746337891 31749.2138671875 18.86
2774 214.049499511719 3524.46118164062 2.09
2775 216.12255859375 3983.77563476562 2.37
2776 220.028350830078 27485.8828125 16.32
2777 224.022994995117 39214.3447265625 23.29
2778 225.031646728516 4745.40576171875 2.82
2779 226.31071472168 2903.41137695312 1.72
2780 232.589385986328 3353.01708984375 1.99
2781 233.060745239258 14478.4443359375 8.6
2782 235.027847290039 17812.7006835938 10.58
2783 235.075042724609 10675.3815917969 6.34
2784 238.038345336914 112116.19140625 66.58
2785 242.033256530762 26456.486328125 15.71
2786 247.039764404297 10463.0517578125 6.21
2787 252.053573608398 3761.64624023438 2.23
2788 253.038848876953 11243.70703125 6.68
2789 256.048934936523 168380.69140625 100
2790 257.906707763672 2842.23803710938 1.69
2791 258.058746337891 2875.9072265625 1.71
2792 260.416839599609 3550.6279296875 2.11
2793 261.0546875 50311.10546875 29.88
2794 274.060211181641 10396.4326171875 6.17
2795 279.065093994141 38826.17578125 23.06
2796 279.905609130859 3107.13793945312 1.85
2797 280.049163818359 13564.6298828125 8.06
2798 280.126480102539 3986.17358398438 2.37
2799 302.081359863281 12904.4560546875 7.66
2800
2801 RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:NA 1401 RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:NA
2802 MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442 1402 MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442
2803 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038 1403 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038
2804 XCMS groupid (grpid): 320 1404 XCMS groupid (grpid): 320
2805 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 1405 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
2806 PK$NUM_PEAK: 15 1406 PK$NUM_PEAK: 15
2807 PK$PEAK: m/z int. rel.int. 1407 PK$PEAK: m/z int. rel.int.
2808 101.264610290527 2750.7802734375 0.33 1408 101.264610290527 2750.7802734375 0.33
2809 103.054683685303 29620.525390625 3.51 1409 103.054683685303 29620.525390625 3.51
2810 119.951507568359 2629.16333007812 0.31 1410 119.951507568359 2629.16333007812 0.31
2819 196.631576538086 2650.54321289062 0.31 1419 196.631576538086 2650.54321289062 0.31
2820 221.813919067383 2534.84301757812 0.3 1420 221.813919067383 2534.84301757812 0.3
2821 239.329803466797 2676.6943359375 0.32 1421 239.329803466797 2676.6943359375 0.32
2822 267.996520996094 2868.07666015625 0.34 1422 267.996520996094 2868.07666015625 0.34
2823 1423
2824 RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:NA
2825 MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442
2826 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038
2827 XCMS groupid (grpid): 320
2828 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
2829 PK$NUM_PEAK: 15
2830 PK$PEAK: m/z int. rel.int.
2831 101.264610290527 2750.7802734375 0.33
2832 103.054683685303 29620.525390625 3.51
2833 119.951507568359 2629.16333007812 0.31
2834 120.081024169922 843602.5625 100
2835 134.044914245605 4878.39013671875 0.58
2836 143.130569458008 2861.20629882812 0.34
2837 150.797470092773 2805.65991210938 0.33
2838 153.656585693359 2774.79541015625 0.33
2839 153.720336914062 3543.21435546875 0.42
2840 157.364059448242 2556.23803710938 0.3
2841 189.584426879883 3025.72802734375 0.36
2842 196.631576538086 2650.54321289062 0.31
2843 221.813919067383 2534.84301757812 0.3
2844 239.329803466797 2676.6943359375 0.32
2845 267.996520996094 2868.07666015625 0.34
2846
2847 RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:NA 1424 RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:NA
2848 MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311 1425 MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311
2849 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 1426 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
2850 XCMS groupid (grpid): 329 1427 XCMS groupid (grpid): 329
2851 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 1428 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
2852 PK$NUM_PEAK: 21 1429 PK$NUM_PEAK: 21
2853 PK$PEAK: m/z int. rel.int. 1430 PK$PEAK: m/z int. rel.int.
2854 102.877166748047 11391.2080078125 0.4 1431 102.877166748047 11391.2080078125 0.4
2855 103.039432525635 42304.3100585938 1.48 1432 103.039432525635 42304.3100585938 1.48
2856 108.379875183105 10036.453125 0.35 1433 108.379875183105 10036.453125 0.35
2871 169.74462890625 11478.4873046875 0.4 1448 169.74462890625 11478.4873046875 0.4
2872 276.099914550781 12241.7314453125 0.43 1449 276.099914550781 12241.7314453125 0.43
2873 283.922821044922 10031.16015625 0.35 1450 283.922821044922 10031.16015625 0.35
2874 301.9716796875 10684.52734375 0.37 1451 301.9716796875 10684.52734375 0.37
2875 1452
2876 RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:NA
2877 MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311
2878 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
2879 XCMS groupid (grpid): 329
2880 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
2881 PK$NUM_PEAK: 21
2882 PK$PEAK: m/z int. rel.int.
2883 102.877166748047 11391.2080078125 0.4
2884 103.039432525635 42304.3100585938 1.48
2885 108.379875183105 10036.453125 0.35
2886 110.035228729248 128904.1328125 4.5
2887 110.071636199951 9775.0302734375 0.34
2888 115.03928565979 159300.71484375 5.56
2889 115.047416687012 6747.39404296875 0.24
2890 116.07063293457 4897.9365234375 0.17
2891 128.045761108398 26349.6105957031 0.92
2892 133.0107421875 3597.33544921875 0.13
2893 133.049610137939 188548.55859375 6.58
2894 136.014156341553 235963.36328125 8.23
2895 141.1025390625 4594.5947265625 0.16
2896 142.105499267578 4813.17431640625 0.17
2897 153.040687561035 2867347.8125 100
2898 154.024669647217 299269.625 10.44
2899 154.037750244141 3651.73815917969 0.13
2900 169.74462890625 11478.4873046875 0.4
2901 276.099914550781 12241.7314453125 0.43
2902 283.922821044922 10031.16015625 0.35
2903 301.9716796875 10684.52734375 0.37
2904
2905 RECORD_TITLE: MZ:287.052 | RT:43.2 | grpid:332 | file:NA 1453 RECORD_TITLE: MZ:287.052 | RT:43.2 | grpid:332 | file:NA
2906 MS$FOCUSED_ION: PRECURSOR_M/Z 287.052049791825 1454 MS$FOCUSED_ION: PRECURSOR_M/Z 287.052049791825
2907 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 1455 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
2908 XCMS groupid (grpid): 332 1456 XCMS groupid (grpid): 332
2909 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 1457 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
2910 PK$NUM_PEAK: 12 1458 PK$NUM_PEAK: 12
2911 PK$PEAK: m/z int. rel.int. 1459 PK$PEAK: m/z int. rel.int.
2912 111.116577148438 2635.97485351562 3.74 1460 111.116577148438 2635.97485351562 3.74
2913 113.805793762207 2529.7333984375 3.59 1461 113.805793762207 2529.7333984375 3.59
2914 127.086990356445 3527.62426757812 5 1462 127.086990356445 3527.62426757812 5
2920 230.111846923828 3778.5263671875 5.36 1468 230.111846923828 3778.5263671875 5.36
2921 269.040222167969 2981.3544921875 4.23 1469 269.040222167969 2981.3544921875 4.23
2922 287.050201416016 70541.3828125 100 1470 287.050201416016 70541.3828125 100
2923 304.021636962891 2973.06982421875 4.21 1471 304.021636962891 2973.06982421875 4.21
2924 1472
2925 RECORD_TITLE: MZ:287.052 | RT:43.2 | grpid:332 | file:NA
2926 MS$FOCUSED_ION: PRECURSOR_M/Z 287.052049791825
2927 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
2928 XCMS groupid (grpid): 332
2929 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
2930 PK$NUM_PEAK: 12
2931 PK$PEAK: m/z int. rel.int.
2932 111.116577148438 2635.97485351562 3.74
2933 113.805793762207 2529.7333984375 3.59
2934 127.086990356445 3527.62426757812 5
2935 160.03483581543 3110.06176757812 4.41
2936 176.903930664062 2737.58935546875 3.88
2937 194.251007080078 2985.20288085938 4.23
2938 200.040542602539 2946.06127929688 4.18
2939 214.034713745117 5480.310546875 7.77
2940 230.111846923828 3778.5263671875 5.36
2941 269.040222167969 2981.3544921875 4.23
2942 287.050201416016 70541.3828125 100
2943 304.021636962891 2973.06982421875 4.21
2944
2945 RECORD_TITLE: MZ:292.1947 | RT:44.8 | grpid:346 | file:NA 1473 RECORD_TITLE: MZ:292.1947 | RT:44.8 | grpid:346 | file:NA
2946 MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624 1474 MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624
2947 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376 1475 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376
2948 XCMS groupid (grpid): 346 1476 XCMS groupid (grpid): 346
2949 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 1477 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
2950 PK$NUM_PEAK: 17 1478 PK$NUM_PEAK: 17
2951 PK$PEAK: m/z int. rel.int. 1479 PK$PEAK: m/z int. rel.int.
2952 112.08748626709 146886.8125 0.82 1480 112.08748626709 146886.8125 0.82
2953 112.094039916992 21488.705078125 0.12 1481 112.094039916992 21488.705078125 0.12
2954 113.071746826172 19570.8203125 0.11 1482 113.071746826172 19570.8203125 0.11
2965 248.061279296875 26782.0078125 0.15 1493 248.061279296875 26782.0078125 0.15
2966 287.312866210938 15858.4033203125 0.09 1494 287.312866210938 15858.4033203125 0.09
2967 303.088562011719 14864.9921875 0.08 1495 303.088562011719 14864.9921875 0.08
2968 309.474395751953 14699.423828125 0.08 1496 309.474395751953 14699.423828125 0.08
2969 1497
2970 RECORD_TITLE: MZ:292.1947 | RT:44.8 | grpid:346 | file:NA
2971 MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624
2972 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376
2973 XCMS groupid (grpid): 346
2974 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
2975 PK$NUM_PEAK: 17
2976 PK$PEAK: m/z int. rel.int.
2977 112.08748626709 146886.8125 0.82
2978 112.094039916992 21488.705078125 0.12
2979 113.071746826172 19570.8203125 0.11
2980 114.102615356445 20782.029296875 0.12
2981 115.087265014648 22572.4765625 0.13
2982 116.070877075195 1167010.625 6.51
2983 118.086471557617 17936758 100
2984 130.088272094727 18935.30078125 0.11
2985 130.097534179688 535976.9375 2.99
2986 157.108123779297 159862.4375 0.89
2987 158.092407226562 499801.9375 2.79
2988 173.093551635742 16882.005859375 0.09
2989 175.118896484375 6728599.5 37.51
2990 248.061279296875 26782.0078125 0.15
2991 287.312866210938 15858.4033203125 0.09
2992 303.088562011719 14864.9921875 0.08
2993 309.474395751953 14699.423828125 0.08
2994
2995 RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:NA 1498 RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:NA
2996 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209 1499 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209
2997 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812 1500 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
2998 XCMS groupid (grpid): 350 1501 XCMS groupid (grpid): 350
2999 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 1502 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
3000 PK$NUM_PEAK: 27 1503 PK$NUM_PEAK: 27
3001 PK$PEAK: m/z int. rel.int. 1504 PK$PEAK: m/z int. rel.int.
3002 100.03960609436 9276.67614746094 2.06 1505 100.03960609436 9276.67614746094 2.06
3003 100.112558364868 5085.96807861328 1.13 1506 100.112558364868 5085.96807861328 1.13
3004 112.039535522461 31905.9140625 7.1 1507 112.039535522461 31905.9140625 7.1
3025 248.149139404297 51439.48828125 11.44 1528 248.149139404297 51439.48828125 11.44
3026 258.133453369141 262517.1796875 58.4 1529 258.133453369141 262517.1796875 58.4
3027 276.143997192383 282184.421875 62.77 1530 276.143997192383 282184.421875 62.77
3028 294.143478393555 9554.22521972656 2.13 1531 294.143478393555 9554.22521972656 2.13
3029 1532
3030 RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:NA
3031 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209
3032 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
3033 XCMS groupid (grpid): 350
3034 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
3035 PK$NUM_PEAK: 27
3036 PK$PEAK: m/z int. rel.int.
3037 100.03960609436 9276.67614746094 2.06
3038 100.112558364868 5085.96807861328 1.13
3039 112.039535522461 31905.9140625 7.1
3040 116.10737991333 19017.9599609375 4.23
3041 127.039184570312 61312.3046875 13.64
3042 128.107173919678 48088.845703125 10.7
3043 132.102043151855 81967.8308105469 18.23
3044 138.054847717285 10972.2520751953 2.44
3045 140.106895446777 12682.8193359375 2.82
3046 143.057613372803 45699.3813476562 10.17
3047 144.101860046387 65823.060546875 14.64
3048 145.049575805664 11691.1761474609 2.6
3049 152.107192993164 4579.73913574219 1.02
3050 156.065517425537 8963.49682617188 1.99
3051 161.068229675293 45802.732421875 10.19
3052 164.107097625732 22581.4462890625 5.02
3053 168.101871490479 15852.8640136719 3.53
3054 170.117382049561 16398.6947021484 3.65
3055 182.117725372314 8521.89721679688 1.9
3056 194.117515563965 11225.3619384766 2.5
3057 210.112678527832 30927.3896484375 6.88
3058 212.128120422363 113259.09375 25.19
3059 230.138618469238 449533.796875 100
3060 248.149139404297 51439.48828125 11.44
3061 258.133453369141 262517.1796875 58.4
3062 276.143997192383 282184.421875 62.77
3063 294.143478393555 9554.22521972656 2.13
3064
3065 RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:NA 1533 RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:NA
3066 MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131 1534 MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131
3067 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 1535 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
3068 XCMS groupid (grpid): 353 1536 XCMS groupid (grpid): 353
3069 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 1537 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
3070 PK$NUM_PEAK: 17 1538 PK$NUM_PEAK: 17
3071 PK$PEAK: m/z int. rel.int. 1539 PK$PEAK: m/z int. rel.int.
3072 102.055332183838 142006.7578125 1.76 1540 102.055332183838 142006.7578125 1.76
3073 103.047687530518 8375.70458984375 0.1 1541 103.047687530518 8375.70458984375 0.1
3074 103.054668426514 268094.84375 3.32 1542 103.054668426514 268094.84375 3.32
3085 260.092071533203 5487.70556640625 0.07 1553 260.092071533203 5487.70556640625 0.07
3086 277.120513916016 6250.375 0.08 1554 277.120513916016 6250.375 0.08
3087 288.727630615234 5923.0712890625 0.07 1555 288.727630615234 5923.0712890625 0.07
3088 295.128723144531 58788.61328125 0.73 1556 295.128723144531 58788.61328125 0.73
3089 1557
3090 RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:NA
3091 MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131
3092 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
3093 XCMS groupid (grpid): 353
3094 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
3095 PK$NUM_PEAK: 17
3096 PK$PEAK: m/z int. rel.int.
3097 102.055332183838 142006.7578125 1.76
3098 103.047687530518 8375.70458984375 0.1
3099 103.054668426514 268094.84375 3.32
3100 120.080982208252 8079321.5 100
3101 130.049942016602 198549.390625 2.46
3102 131.049301147461 36250.283203125 0.45
3103 138.368667602539 5218.921875 0.06
3104 148.060356140137 534186.1875 6.61
3105 148.891082763672 5547.021484375 0.07
3106 177.852951049805 5688.75244140625 0.07
3107 186.091201782227 6964.56787109375 0.09
3108 249.123100280762 17289.486328125 0.21
3109 256.870849609375 6559.6240234375 0.08
3110 260.092071533203 5487.70556640625 0.07
3111 277.120513916016 6250.375 0.08
3112 288.727630615234 5923.0712890625 0.07
3113 295.128723144531 58788.61328125 0.73
3114
3115 RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:NA 1558 RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:NA
3116 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644 1559 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644
3117 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 1560 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
3118 XCMS groupid (grpid): 354 1561 XCMS groupid (grpid): 354
3119 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 1562 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
3120 PK$NUM_PEAK: 63 1563 PK$NUM_PEAK: 63
3121 PK$PEAK: m/z int. rel.int. 1564 PK$PEAK: m/z int. rel.int.
3122 102.501098632812 2634.53149414062 1.65 1565 102.501098632812 2634.53149414062 1.65
3123 103.752471923828 3372.3203125 2.11 1566 103.752471923828 3372.3203125 2.11
3124 104.107429504395 52046.037109375 32.57 1567 104.107429504395 52046.037109375 32.57
3181 298.096527099609 23370.763671875 14.63 1624 298.096527099609 23370.763671875 14.63
3182 298.100677490234 33910.890625 21.22 1625 298.100677490234 33910.890625 21.22
3183 298.133453369141 5547.06982421875 3.47 1626 298.133453369141 5547.06982421875 3.47
3184 298.135314941406 24276.166015625 15.19 1627 298.135314941406 24276.166015625 15.19
3185 1628
3186 RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:NA
3187 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644
3188 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
3189 XCMS groupid (grpid): 354
3190 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
3191 PK$NUM_PEAK: 63
3192 PK$PEAK: m/z int. rel.int.
3193 102.501098632812 2634.53149414062 1.65
3194 103.752471923828 3372.3203125 2.11
3195 104.107429504395 52046.037109375 32.57
3196 104.779418945312 2619.09838867188 1.64
3197 105.110206604004 4535.83447265625 2.84
3198 110.071598052979 51516.23046875 32.24
3199 115.257781982422 2642.28344726562 1.65
3200 116.04727935791 24896.80078125 15.58
3201 118.906105041504 2871.60009765625 1.8
3202 119.049240112305 42550.78515625 26.63
3203 120.003589630127 9061.71264648438 5.67
3204 121.065811157227 4205.6630859375 2.63
3205 123.053497314453 3491.818359375 2.19
3206 124.03678894043 3061.91870117188 1.92
3207 124.959274291992 3187.64526367188 1.99
3208 128.03190612793 11512.23828125 7.2
3209 130.049224853516 2935.35913085938 1.84
3210 133.762710571289 3047.94458007812 1.91
3211 134.01887512207 106217.15625 66.47
3212 136.075775146484 159790.208984375 100
3213 136.085235595703 3742.28735351562 2.34
3214 137.079330444336 24230.166015625 15.16
3215 151.047775268555 36674.7578125 22.95
3216 151.083587646484 11767.1416015625 7.36
3217 151.084808349609 5592.81689453125 3.5
3218 152.031753540039 35819.25 22.42
3219 156.077331542969 11290.4443359375 7.07
3220 160.036758422852 33066.51953125 20.69
3221 164.930152893066 28944.359375 18.11
3222 168.170883178711 2864.22802734375 1.79
3223 169.058418273926 38966.01171875 24.39
3224 169.094543457031 6104.97998046875 3.82
3225 169.885345458984 2605.5 1.63
3226 170.042297363281 3210.34887695312 2.01
3227 170.32341003418 2779.20581054688 1.74
3228 177.031875610352 2798.62231445312 1.75
3229 178.946014404297 3806.83520507812 2.38
3230 180.001739501953 3172.265625 1.99
3231 180.903884887695 14926.0913085938 9.34
3232 181.108383178711 12241.56640625 7.66
3233 191.078903198242 3137.82885742188 1.96
3234 196.959823608398 2773.84155273438 1.74
3235 197.080413818359 3280.55688476562 2.05
3236 209.103637695312 5807.6396484375 3.63
3237 211.106033325195 3517.22680664062 2.2
3238 229.070083618164 5290.5830078125 3.31
3239 229.981872558594 2980.67016601562 1.87
3240 233.934051513672 3479.39086914062 2.18
3241 235.103302001953 3239.46142578125 2.03
3242 238.989120483398 22953.4921875 14.36
3243 238.991271972656 14557.9658203125 9.11
3244 253.0791015625 5362.046875 3.36
3245 263.061492919922 3608.7255859375 2.26
3246 274.146240234375 3613.0380859375 2.26
3247 280.089813232422 7840.12280273438 4.91
3248 280.127960205078 4497.24267578125 2.81
3249 281.073699951172 8634.50512695312 5.4
3250 297.119445800781 5748.119140625 3.6
3251 298.06755065918 7433.56958007812 4.65
3252 298.096527099609 23370.763671875 14.63
3253 298.100677490234 33910.890625 21.22
3254 298.133453369141 5547.06982421875 3.47
3255 298.135314941406 24276.166015625 15.19
3256
3257 RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:NA 1629 RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:NA
3258 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843 1630 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843
3259 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054 1631 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
3260 XCMS groupid (grpid): 369 1632 XCMS groupid (grpid): 369
3261 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 1633 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
3262 PK$NUM_PEAK: 31 1634 PK$NUM_PEAK: 31
3263 PK$PEAK: m/z int. rel.int. 1635 PK$PEAK: m/z int. rel.int.
3264 106.602005004883 2616.6298828125 0.8 1636 106.602005004883 2616.6298828125 0.8
3265 107.888076782227 2649.7861328125 0.81 1637 107.888076782227 2649.7861328125 0.81
3266 111.092044830322 3689.33081054688 1.12 1638 111.092044830322 3689.33081054688 1.12
3291 213.08731842041 6687.3125 2.03 1663 213.08731842041 6687.3125 2.03
3292 218.32536315918 3366.72143554688 1.02 1664 218.32536315918 3366.72143554688 1.02
3293 269.900512695312 3120.37036132812 0.95 1665 269.900512695312 3120.37036132812 0.95
3294 284.158935546875 3037.86303710938 0.92 1666 284.158935546875 3037.86303710938 0.92
3295 1667
3296 RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:NA
3297 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843
3298 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
3299 XCMS groupid (grpid): 369
3300 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
3301 PK$NUM_PEAK: 31
3302 PK$PEAK: m/z int. rel.int.
3303 106.602005004883 2616.6298828125 0.8
3304 107.888076782227 2649.7861328125 0.81
3305 111.092044830322 3689.33081054688 1.12
3306 111.537490844727 2589.2255859375 0.79
3307 114.091567993164 2964.439453125 0.9
3308 116.070913314819 328781.30078125 100
3309 120.955596923828 2879.787109375 0.88
3310 123.994163513184 2919.2646484375 0.89
3311 128.070510864258 3172.29931640625 0.96
3312 144.715606689453 2890.23486328125 0.88
3313 144.969955444336 3509.31982421875 1.07
3314 146.728607177734 3216.869140625 0.98
3315 157.096328735352 2906.3671875 0.88
3316 159.112747192383 50716.41015625 15.43
3317 161.510787963867 2920.07788085938 0.89
3318 163.092956542969 2640.06762695312 0.8
3319 167.081359863281 4142.51013183594 1.26
3320 167.082427978516 3902.92211914062 1.19
3321 171.07633972168 4355.65686035156 1.32
3322 185.092491149902 8787.03210449219 2.67
3323 185.409088134766 2896.890625 0.88
3324 187.107933044434 20513.3881835938 6.24
3325 188.189697265625 3081.72094726562 0.94
3326 189.086318969727 22890.203125 6.96
3327 203.102596282959 89666.2578125 27.27
3328 207.951904296875 2900.83618164062 0.88
3329 213.085845947266 4722.02392578125 1.44
3330 213.08731842041 6687.3125 2.03
3331 218.32536315918 3366.72143554688 1.02
3332 269.900512695312 3120.37036132812 0.95
3333 284.158935546875 3037.86303710938 0.92
3334
3335 RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:NA 1668 RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:NA
3336 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144 1669 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144
3337 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 1670 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
3338 XCMS groupid (grpid): 373 1671 XCMS groupid (grpid): 373
3339 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 1672 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
3340 PK$NUM_PEAK: 46 1673 PK$NUM_PEAK: 46
3341 PK$PEAK: m/z int. rel.int. 1674 PK$PEAK: m/z int. rel.int.
3342 101.071437835693 18061.404296875 14.64 1675 101.071437835693 18061.404296875 14.64
3343 110.023998260498 52000.6274414062 42.15 1676 110.023998260498 52000.6274414062 42.15
3344 110.071678161621 4078.85327148438 3.31 1677 110.071678161621 4078.85327148438 3.31
3384 228.13493347168 14781.4248046875 11.98 1717 228.13493347168 14781.4248046875 11.98
3385 258.145233154297 13773.197265625 11.16 1718 258.145233154297 13773.197265625 11.16
3386 261.076416015625 4368.72607421875 3.54 1719 261.076416015625 4368.72607421875 3.54
3387 285.155242919922 5692.4150390625 4.61 1720 285.155242919922 5692.4150390625 4.61
3388 1721
3389 RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:NA
3390 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144
3391 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
3392 XCMS groupid (grpid): 373
3393 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
3394 PK$NUM_PEAK: 46
3395 PK$PEAK: m/z int. rel.int.
3396 101.071437835693 18061.404296875 14.64
3397 110.023998260498 52000.6274414062 42.15
3398 110.071678161621 4078.85327148438 3.31
3399 113.108039855957 4713.57666015625 3.82
3400 124.03946685791 13353.3503417969 10.82
3401 124.075775146484 4389.90283203125 3.56
3402 127.050146102905 6563.51354980469 5.32
3403 129.065963745117 4180.9111328125 3.39
3404 129.10258102417 12015.9108886719 9.74
3405 130.049957275391 123366.5 100
3406 131.045059204102 29113.298828125 23.6
3407 131.118392944336 12747.1845703125 10.33
3408 138.091529846191 16503.9543457031 13.38
3409 141.065864562988 13463.4323730469 10.91
3410 141.102428436279 25872.9306640625 20.97
3411 143.118049621582 114683.799316406 92.96
3412 147.076400756836 62051.40625 50.3
3413 152.033843994141 5171.01904296875 4.19
3414 152.070327758789 4126.0048828125 3.34
3415 155.045360565186 6583.79321289062 5.34
3416 155.118072509766 7309.53900146484 5.93
3417 156.029037475586 113651.671875 92.13
3418 157.097305297852 11774.015625 9.54
3419 158.092620849609 18440.1302490234 14.95
3420 169.06086730957 9058.74169921875 7.34
3421 169.234603881836 2946.80346679688 2.39
3422 170.044723510742 57504.55078125 46.61
3423 171.112854003906 12748.3640136719 10.33
3424 172.071979522705 11317.8649902344 9.17
3425 173.055679321289 109214.0390625 88.53
3426 182.128730773926 32297.4630126953 26.18
3427 183.112915039062 74432.189453125 60.33
3428 186.087818145752 7772.79504394531 6.3
3429 187.071319580078 66795.359375 54.14
3430 190.082260131836 98184.53125 79.59
3431 199.107223510742 8201.62841796875 6.65
3432 200.139831542969 11876.6729736328 9.63
3433 204.097839355469 68957.71875 55.9
3434 211.107936859131 18790.6638183594 15.23
3435 223.107292175293 15609.9038085938 12.65
3436 224.080169677734 4738.3037109375 3.84
3437 226.79020690918 3202.00537109375 2.6
3438 228.13493347168 14781.4248046875 11.98
3439 258.145233154297 13773.197265625 11.16
3440 261.076416015625 4368.72607421875 3.54
3441 285.155242919922 5692.4150390625 4.61
3442
3443 RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:NA 1722 RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:NA
3444 MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271 1723 MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271
3445 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 1724 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
3446 XCMS groupid (grpid): 379 1725 XCMS groupid (grpid): 379
3447 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 1726 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
3448 PK$NUM_PEAK: 39 1727 PK$NUM_PEAK: 39
3449 PK$PEAK: m/z int. rel.int. 1728 PK$PEAK: m/z int. rel.int.
3450 102.055488586426 3576.6201171875 2.29 1729 102.055488586426 3576.6201171875 2.29
3451 106.050338745117 60478.6015625 38.68 1730 106.050338745117 60478.6015625 38.68
3452 112.64949798584 2889.20166015625 1.85 1731 112.64949798584 2889.20166015625 1.85
3485 276.966583251953 3468.1474609375 2.22 1764 276.966583251953 3468.1474609375 2.22
3486 304.058044433594 3342.54663085938 2.14 1765 304.058044433594 3342.54663085938 2.14
3487 304.39501953125 3399.11840820312 2.17 1766 304.39501953125 3399.11840820312 2.17
3488 309.902038574219 3108.3212890625 1.99 1767 309.902038574219 3108.3212890625 1.99
3489 1768
3490 RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:NA
3491 MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271
3492 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
3493 XCMS groupid (grpid): 379
3494 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
3495 PK$NUM_PEAK: 39
3496 PK$PEAK: m/z int. rel.int.
3497 102.055488586426 3576.6201171875 2.29
3498 106.050338745117 60478.6015625 38.68
3499 112.64949798584 2889.20166015625 1.85
3500 114.09162902832 24265.951171875 15.52
3501 116.034889221191 3464.34204101562 2.22
3502 116.070892333984 42441.279296875 27.14
3503 118.086521148682 12694.5551757812 8.12
3504 120.065841674805 5843.3857421875 3.74
3505 125.10701751709 6236.45361328125 3.99
3506 125.107727050781 4460.64892578125 2.85
3507 143.08162689209 16575.1611328125 10.6
3508 145.061111450195 4047.91162109375 2.59
3509 155.118011474609 5382.689453125 3.44
3510 155.11897277832 3734.548828125 2.39
3511 157.060935974121 24250.25 15.51
3512 159.112808227539 156353.765625 100
3513 159.113739013672 3697.47241210938 2.36
3514 161.092155456543 34923.1943359375 22.34
3515 166.177749633789 2888.244140625 1.85
3516 171.077407836914 4816.36328125 3.08
3517 173.128448486328 89239.515625 57.08
3518 175.071128845215 43445.947265625 27.79
3519 183.112617492676 4955.513671875 3.17
3520 187.107650756836 12120.2392578125 7.75
3521 189.087104797363 19462.6240234375 12.45
3522 193.081977844238 92993.50390625 59.48
3523 198.921890258789 3008.00170898438 1.92
3524 201.123252868652 39084.212890625 25
3525 202.244415283203 3381.41357421875 2.16
3526 205.11808013916 20551.8833007812 13.14
3527 207.097396850586 3845.00024414062 2.46
3528 208.270767211914 3350.55541992188 2.14
3529 219.135238647461 3163.32836914062 2.02
3530 255.378860473633 3034.83129882812 1.94
3531 270.143188476562 3606.33642578125 2.31
3532 276.966583251953 3468.1474609375 2.22
3533 304.058044433594 3342.54663085938 2.14
3534 304.39501953125 3399.11840820312 2.17
3535 309.902038574219 3108.3212890625 1.99
3536
3537 RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:NA 1769 RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:NA
3538 MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812 1770 MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812
3539 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 1771 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
3540 XCMS groupid (grpid): 381 1772 XCMS groupid (grpid): 381
3541 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 1773 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
3542 PK$NUM_PEAK: 14 1774 PK$NUM_PEAK: 14
3543 PK$PEAK: m/z int. rel.int. 1775 PK$PEAK: m/z int. rel.int.
3544 118.766929626465 2792.95947265625 0.21 1776 118.766929626465 2792.95947265625 0.21
3545 133.049362182617 4987.00708007812 0.38 1777 133.049362182617 4987.00708007812 0.38
3546 155.031463623047 6253.12939453125 0.48 1778 155.031463623047 6253.12939453125 0.48
3554 194.809097290039 2825.58129882812 0.22 1786 194.809097290039 2825.58129882812 0.22
3555 216.04899597168 19431.1591796875 1.49 1787 216.04899597168 19431.1591796875 1.49
3556 294.689575195312 3187.49096679688 0.24 1788 294.689575195312 3187.49096679688 0.24
3557 307.064880371094 112655.33203125 8.64 1789 307.064880371094 112655.33203125 8.64
3558 1790
3559 RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:NA
3560 MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812
3561 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
3562 XCMS groupid (grpid): 381
3563 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
3564 PK$NUM_PEAK: 14
3565 PK$PEAK: m/z int. rel.int.
3566 118.766929626465 2792.95947265625 0.21
3567 133.049362182617 4987.00708007812 0.38
3568 155.031463623047 6253.12939453125 0.48
3569 155.032363891602 3902.88134765625 0.3
3570 156.391296386719 3223.2578125 0.25
3571 173.128509521484 4659.6298828125 0.36
3572 174.131927490234 11407.2829589844 0.88
3573 175.022644042969 1303447.25 100
3574 193.032424926758 3446.2578125 0.26
3575 193.298492431641 2871.95751953125 0.22
3576 194.809097290039 2825.58129882812 0.22
3577 216.04899597168 19431.1591796875 1.49
3578 294.689575195312 3187.49096679688 0.24
3579 307.064880371094 112655.33203125 8.64
3580
3581 RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:NA 1791 RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:NA
3582 MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354 1792 MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354
3583 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 1793 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
3584 XCMS groupid (grpid): 390 1794 XCMS groupid (grpid): 390
3585 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 1795 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
3586 PK$NUM_PEAK: 51 1796 PK$NUM_PEAK: 51
3587 PK$PEAK: m/z int. rel.int. 1797 PK$PEAK: m/z int. rel.int.
3588 101.071449279785 48478.1953125 7.64 1798 101.071449279785 48478.1953125 7.64
3589 102.055252075195 7670.65087890625 1.21 1799 102.055252075195 7670.65087890625 1.21
3590 107.049453735352 45553.19921875 7.18 1800 107.049453735352 45553.19921875 7.18
3635 304.273651123047 2863.95190429688 0.45 1845 304.273651123047 2863.95190429688 0.45
3636 310.14013671875 39121.29296875 6.17 1846 310.14013671875 39121.29296875 6.17
3637 310.17350769043 244785.870849609 38.6 1847 310.17350769043 244785.870849609 38.6
3638 332.187194824219 2774.29077148438 0.44 1848 332.187194824219 2774.29077148438 0.44
3639 1849
3640 RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:NA
3641 MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354
3642 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
3643 XCMS groupid (grpid): 390
3644 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
3645 PK$NUM_PEAK: 51
3646 PK$PEAK: m/z int. rel.int.
3647 101.071449279785 48478.1953125 7.64
3648 102.055252075195 7670.65087890625 1.21
3649 107.049453735352 45553.19921875 7.18
3650 110.155097961426 2676.5810546875 0.42
3651 112.037281036377 85147.5859375 13.43
3652 118.064765930176 5521.37060546875 0.87
3653 119.049392700195 170980.6875 26.96
3654 122.226097106934 2590.57788085938 0.41
3655 128.505966186523 2817.84057617188 0.44
3656 129.102386474609 19331.947265625 3.05
3657 130.049987792969 634170.25 100
3658 130.086410522461 27528.513671875 4.34
3659 136.075668334961 334873.158447266 52.8
3660 140.068290710449 10018.8166503906 1.58
3661 142.047698974609 4177.8212890625 0.66
3662 147.044296264648 79662.3125 12.56
3663 147.076385498047 580076.5625 91.47
3664 147.112426757812 29871.99609375 4.71
3665 150.052665710449 61469.9375 9.69
3666 150.443908691406 2979.03173828125 0.47
3667 152.053649902344 6134.9091796875 0.97
3668 161.502365112305 2828.345703125 0.45
3669 164.070419311523 6033.85009765625 0.95
3670 165.054351806641 4315.41455078125 0.68
3671 171.076309204102 4954.19189453125 0.78
3672 181.097259521484 39991.01171875 6.31
3673 182.080657958984 3655.09594726562 0.58
3674 195.074569702148 17532.904296875 2.76
3675 202.086074829102 6956.16845703125 1.1
3676 208.992401123047 3394.27856445312 0.54
3677 211.104759216309 13888.5063476562 2.19
3678 213.083847045898 15632.0244140625 2.46
3679 221.125801086426 5436.90771484375 0.86
3680 231.580581665039 2973.04028320312 0.47
3681 234.454711914062 2736.16625976562 0.43
3682 239.136528015137 118789.87890625 18.73
3683 241.37614440918 3378.51806640625 0.53
3684 245.100341796875 3069.955078125 0.48
3685 248.093536376953 5122.92138671875 0.81
3686 250.42936706543 2767.24926757812 0.44
3687 258.075561523438 4643.25 0.73
3688 266.110534667969 46120.03125 7.27
3689 274.932250976562 3154.478515625 0.5
3690 276.086181640625 35498.7421875 5.6
3691 283.275482177734 3348.0849609375 0.53
3692 292.165405273438 3616.77392578125 0.57
3693 293.112335205078 16164.1708984375 2.55
3694 304.273651123047 2863.95190429688 0.45
3695 310.14013671875 39121.29296875 6.17
3696 310.17350769043 244785.870849609 38.6
3697 332.187194824219 2774.29077148438 0.44
3698
3699 RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:NA 1850 RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:NA
3700 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208 1851 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208
3701 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 1852 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
3702 XCMS groupid (grpid): 391 1853 XCMS groupid (grpid): 391
3703 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 1854 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
3704 PK$NUM_PEAK: 62 1855 PK$NUM_PEAK: 62
3705 PK$PEAK: m/z int. rel.int. 1856 PK$PEAK: m/z int. rel.int.
3706 102.048942565918 4303.8115234375 0.45 1857 102.048942565918 4303.8115234375 0.45
3707 102.055358886719 49099.8896484375 5.08 1858 102.055358886719 49099.8896484375 5.08
3708 103.05436706543 7600.23388671875 0.79 1859 103.05436706543 7600.23388671875 0.79
3764 311.131500244141 43559.3193359375 4.51 1915 311.131500244141 43559.3193359375 4.51
3765 311.137954711914 3476.56726074219 0.36 1916 311.137954711914 3476.56726074219 0.36
3766 313.788848876953 3409.77734375 0.35 1917 313.788848876953 3409.77734375 0.35
3767 320.026641845703 3267.57104492188 0.34 1918 320.026641845703 3267.57104492188 0.34
3768 1919
3769 RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:NA
3770 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208
3771 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
3772 XCMS groupid (grpid): 391
3773 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
3774 PK$NUM_PEAK: 62
3775 PK$PEAK: m/z int. rel.int.
3776 102.048942565918 4303.8115234375 0.45
3777 102.055358886719 49099.8896484375 5.08
3778 103.05436706543 7600.23388671875 0.79
3779 107.049310684204 11809.7557373047 1.22
3780 109.065208435059 5418.91796875 0.56
3781 114.61727142334 2876.46118164062 0.3
3782 119.04940032959 179391.00390625 18.57
3783 119.307312011719 3252.21557617188 0.34
3784 120.052787780762 10326.5603027344 1.07
3785 121.065071105957 11237.3334960938 1.16
3786 123.044271469116 285969.004882812 29.6
3787 125.071075439453 5314.79223632812 0.55
3788 130.049911499023 158658.584960938 16.42
3789 131.053672790527 29080.9599609375 3.01
3790 134.996307373047 3666.89208984375 0.38
3791 136.07572555542 966213.015625 100
3792 137.060760498047 3881.92492675781 0.4
3793 137.079208374023 93793.65625 9.71
3794 147.043998718262 148454.690429688 15.36
3795 147.076271057129 46299.0361328125 4.79
3796 148.047470092773 6516.5263671875 0.67
3797 148.060165405273 5060.16064453125 0.52
3798 148.079872131348 27249.5419921875 2.82
3799 148.084915161133 2965.43701171875 0.31
3800 151.880661010742 4251.25390625 0.44
3801 153.065826416016 16059.1528320312 1.66
3802 155.041900634766 2950.26489257812 0.31
3803 159.057067871094 2885.26391601562 0.3
3804 165.040451049805 6191.5 0.64
3805 165.054618835449 615694.97265625 63.72
3806 166.294631958008 4826.2314453125 0.5
3807 173.486709594727 3112.88696289062 0.32
3808 176.294235229492 3482.40258789062 0.36
3809 182.081188201904 353090.7734375 36.54
3810 192.803115844727 2815.35791015625 0.29
3811 202.086135864258 120572.661132812 12.48
3812 202.100662231445 5722.71240234375 0.59
3813 208.105644226074 6027.32958984375 0.62
3814 212.064224243164 40951.513671875 4.24
3815 212.546920776367 3294.35961914062 0.34
3816 215.030548095703 2844.96044921875 0.29
3817 219.112503051758 3053.4462890625 0.32
3818 220.097061157227 4142.263671875 0.43
3819 225.296691894531 3369.232421875 0.35
3820 246.04460144043 4092.14892578125 0.42
3821 247.107585906982 160139.884521484 16.57
3822 248.09130859375 111737.50390625 11.56
3823 248.334350585938 4942.72265625 0.51
3824 250.001190185547 4457.26806640625 0.46
3825 261.415008544922 3475.93676757812 0.36
3826 266.758697509766 3608.98876953125 0.37
3827 275.164428710938 4258.0537109375 0.44
3828 290.621398925781 4374.6171875 0.45
3829 293.112396240234 32461.78125 3.36
3830 293.114105224609 29779.12890625 3.08
3831 294.09651184082 75939.826171875 7.86
3832 294.107330322266 3196.60620117188 0.33
3833 297.643768310547 3068.45141601562 0.32
3834 311.131500244141 43559.3193359375 4.51
3835 311.137954711914 3476.56726074219 0.36
3836 313.788848876953 3409.77734375 0.35
3837 320.026641845703 3267.57104492188 0.34
3838
3839 RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:NA 1920 RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:NA
3840 MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203 1921 MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203
3841 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 1922 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
3842 XCMS groupid (grpid): 397 1923 XCMS groupid (grpid): 397
3843 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 1924 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
3844 PK$NUM_PEAK: 19 1925 PK$NUM_PEAK: 19
3845 PK$PEAK: m/z int. rel.int. 1926 PK$PEAK: m/z int. rel.int.
3846 101.525428771973 4244.95068359375 35.51 1927 101.525428771973 4244.95068359375 35.51
3847 101.695213317871 3385.59912109375 28.32 1928 101.695213317871 3385.59912109375 28.32
3848 119.048828125 4152.005859375 34.74 1929 119.048828125 4152.005859375 34.74
3861 285.324310302734 4988.541015625 41.73 1942 285.324310302734 4988.541015625 41.73
3862 313.157730102539 5351.81689453125 44.77 1943 313.157730102539 5351.81689453125 44.77
3863 324.759063720703 3623.89794921875 30.32 1944 324.759063720703 3623.89794921875 30.32
3864 329.386474609375 3902.72241210938 32.65 1945 329.386474609375 3902.72241210938 32.65
3865 1946
3866 RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:NA
3867 MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203
3868 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
3869 XCMS groupid (grpid): 397
3870 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
3871 PK$NUM_PEAK: 19
3872 PK$PEAK: m/z int. rel.int.
3873 101.525428771973 4244.95068359375 35.51
3874 101.695213317871 3385.59912109375 28.32
3875 119.048828125 4152.005859375 34.74
3876 123.044132232666 3785.5224609375 31.67
3877 124.907073974609 4038.091796875 33.78
3878 126.253456115723 3662.13037109375 30.64
3879 130.359146118164 3944.45581054688 33
3880 136.075408935547 7209.80151367188 60.32
3881 145.595932006836 3384.28491210938 28.31
3882 150.716735839844 4027.36254882812 33.69
3883 165.054832458496 11952.9467773438 100
3884 182.080932617188 4217.93798828125 35.29
3885 183.308929443359 3979.28833007812 33.29
3886 190.214126586914 3634.75854492188 30.41
3887 275.897308349609 4505.84912109375 37.7
3888 285.324310302734 4988.541015625 41.73
3889 313.157730102539 5351.81689453125 44.77
3890 324.759063720703 3623.89794921875 30.32
3891 329.386474609375 3902.72241210938 32.65
3892
3893 RECORD_TITLE: MZ:317.1788 | RT:69.2 | grpid:407 | file:NA 1947 RECORD_TITLE: MZ:317.1788 | RT:69.2 | grpid:407 | file:NA
3894 MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594 1948 MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594
3895 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026 1949 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026
3896 XCMS groupid (grpid): 407 1950 XCMS groupid (grpid): 407
3897 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 1951 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
3898 PK$NUM_PEAK: 59 1952 PK$NUM_PEAK: 59
3899 PK$PEAK: m/z int. rel.int. 1953 PK$PEAK: m/z int. rel.int.
3900 100.000617980957 2764.93823242188 1.39 1954 100.000617980957 2764.93823242188 1.39
3901 101.071342468262 52776.33203125 26.46 1955 101.071342468262 52776.33203125 26.46
3902 110.060340881348 24591.759765625 12.33 1956 110.060340881348 24591.759765625 12.33
3955 255.133773803711 6747.7666015625 3.38 2009 255.133773803711 6747.7666015625 3.38
3956 272.159423828125 10641.6845703125 5.33 2010 272.159423828125 10641.6845703125 5.33
3957 299.171508789062 68947.8515625 34.56 2011 299.171508789062 68947.8515625 34.56
3958 317.116455078125 4209.64306640625 2.11 2012 317.116455078125 4209.64306640625 2.11
3959 2013
3960 RECORD_TITLE: MZ:317.1788 | RT:69.2 | grpid:407 | file:NA
3961 MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594
3962 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026
3963 XCMS groupid (grpid): 407
3964 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
3965 PK$NUM_PEAK: 59
3966 PK$PEAK: m/z int. rel.int.
3967 100.000617980957 2764.93823242188 1.39
3968 101.071342468262 52776.33203125 26.46
3969 110.060340881348 24591.759765625 12.33
3970 111.924682617188 2987.87060546875 1.5
3971 113.071136474609 3521.54345703125 1.77
3972 113.107749938965 4745.8115234375 2.38
3973 116.03458404541 7157.07080078125 3.59
3974 118.086532592773 152523.0625 76.46
3975 124.039489746094 95420.796875 47.83
3976 124.0751953125 5830.203125 2.92
3977 125.355590820312 2952.05908203125 1.48
3978 127.08674621582 14919.6650390625 7.48
3979 129.065933227539 16939.873046875 8.49
3980 129.102073669434 5174.90893554688 2.59
3981 129.56950378418 3229.58862304688 1.62
3982 131.118225097656 17803.7077636719 8.92
3983 133.050811767578 7192.8984375 3.61
3984 133.060806274414 179811.671875 90.14
3985 138.091178894043 11768.0251464844 5.9
3986 141.065505981445 5540.62353515625 2.78
3987 141.102127075195 18097.263671875 9.07
3988 141.112274169922 3000.49243164062 1.5
3989 143.117965698242 4690.75146484375 2.35
3990 145.060546875 39804.20703125 19.95
3991 154.09748840332 199481.4375 100
3992 154.110397338867 6653.892578125 3.34
3993 155.015762329102 4930.830078125 2.47
3994 155.081466674805 134560.96875 67.46
3995 155.117683410645 9135.45166015625 4.58
3996 155.152099609375 3026.45239257812 1.52
3997 157.133438110352 94024.890625 47.13
3998 158.092193603516 6244.7109375 3.13
3999 169.060424804688 5067.861328125 2.54
4000 170.044631958008 96956.9140625 48.6
4001 172.10791015625 36266.9609375 18.18
4002 178.415512084961 2798.56494140625 1.4
4003 182.092483520508 98820.796875 49.54
4004 182.128387451172 56813.08203125 28.48
4005 183.076568603516 32172.50390625 16.13
4006 183.112602233887 49895.705078125 25.01
4007 185.128265380859 24880.546875 12.47
4008 186.08716583252 24211.0078125 12.14
4009 187.071311950684 88360.20703125 44.29
4010 189.123641967773 17734.556640625 8.89
4011 196.948913574219 2996.55834960938 1.5
4012 200.103057861328 19847.759765625 9.95
4013 200.139114379883 16344.5825195312 8.19
4014 201.124221801758 4613.8994140625 2.31
4015 204.097801208496 76574.49609375 38.39
4016 208.096878051758 5119.6318359375 2.57
4017 210.124572753906 14695.6591796875 7.37
4018 211.107757568359 18789.5859375 9.42
4019 225.123199462891 4797.7587890625 2.41
4020 228.134841918945 26519.537109375 13.29
4021 245.35807800293 3679.95971679688 1.84
4022 255.133773803711 6747.7666015625 3.38
4023 272.159423828125 10641.6845703125 5.33
4024 299.171508789062 68947.8515625 34.56
4025 317.116455078125 4209.64306640625 2.11
4026
4027 RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:NA 2014 RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:NA
4028 MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627 2015 MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627
4029 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 2016 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
4030 XCMS groupid (grpid): 415 2017 XCMS groupid (grpid): 415
4031 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 2018 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
4032 PK$NUM_PEAK: 78 2019 PK$NUM_PEAK: 78
4033 PK$PEAK: m/z int. rel.int. 2020 PK$PEAK: m/z int. rel.int.
4034 100.63224029541 2963.869140625 0.4 2021 100.63224029541 2963.869140625 0.4
4035 101.071395874023 149174.751831055 20.26 2022 101.071395874023 149174.751831055 20.26
4036 101.206703186035 3570.3681640625 0.48 2023 101.206703186035 3570.3681640625 0.48
4108 307.448608398438 2918.53735351562 0.4 2095 307.448608398438 2918.53735351562 0.4
4109 320.157135009766 5962.02001953125 0.81 2096 320.157135009766 5962.02001953125 0.81
4110 342.055236816406 3642.53344726562 0.49 2097 342.055236816406 3642.53344726562 0.49
4111 343.174377441406 4363.37353515625 0.59 2098 343.174377441406 4363.37353515625 0.59
4112 2099
4113 RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:NA
4114 MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627
4115 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
4116 XCMS groupid (grpid): 415
4117 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
4118 PK$NUM_PEAK: 78
4119 PK$PEAK: m/z int. rel.int.
4120 100.63224029541 2963.869140625 0.4
4121 101.071395874023 149174.751831055 20.26
4122 101.206703186035 3570.3681640625 0.48
4123 102.055271148682 24799.04296875 3.37
4124 108.080657958984 4892.19140625 0.66
4125 108.081634521484 10953.9453125 1.49
4126 110.071514129639 4683.70764160156 0.64
4127 110.096813201904 52555.44140625 7.14
4128 110.366577148438 3414.05200195312 0.46
4129 112.075988769531 35052.5234375 4.76
4130 112.112503051758 26669.7333984375 3.62
4131 112.67554473877 3376.37451171875 0.46
4132 113.071197509766 4852.32629394531 0.66
4133 118.086502075195 21080.421875 2.86
4134 120.065803527832 56865.564453125 7.72
4135 122.827262878418 3484.9326171875 0.47
4136 128.107093811035 220110.3671875 29.89
4137 128.354934692383 3170.56494140625 0.43
4138 129.102348327637 93544.12890625 12.7
4139 130.049980163574 13078.6883544922 1.78
4140 130.086334228516 207334.921875 28.16
4141 131.081161499023 3706.05786132812 0.5
4142 136.075912475586 3415.15625 0.46
4143 138.09105682373 10252.4157714844 1.39
4144 140.070541381836 5268.96630859375 0.72
4145 141.065902709961 4718.63427734375 0.64
4146 142.122779846191 7076.05712890625 0.96
4147 144.102104187012 3472.76672363281 0.47
4148 145.727447509766 2849.14697265625 0.39
4149 146.079727172852 3270.75537109375 0.44
4150 155.117156982422 16230.1065673828 2.2
4151 155.118110656738 19353.3371582031 2.63
4152 155.306137084961 2754.38598632812 0.37
4153 156.076416015625 4794.39697265625 0.65
4154 156.077651977539 3957.36669921875 0.54
4155 156.100448608398 3721.38208007812 0.51
4156 157.097118377686 25811.8729248047 3.51
4157 159.076553344727 9673.98974609375 1.31
4158 165.269470214844 2941.64770507812 0.4
4159 169.59992980957 2906.36572265625 0.39
4160 171.077926635742 3279.56762695312 0.45
4161 173.12837600708 736402.455566406 100
4162 175.107643127441 98712.125 13.4
4163 183.112533569336 5188.830078125 0.7
4164 185.092338562012 8837.73626708984 1.2
4165 185.542449951172 2855.73461914062 0.39
4166 185.871612548828 3396.39013671875 0.46
4167 187.072006225586 5646.04931640625 0.77
4168 187.144203186035 13531.6088867188 1.84
4169 189.085006713867 4207.75341796875 0.57
4170 196.677001953125 3836.27905273438 0.52
4171 201.12349319458 81805.4133300781 11.11
4172 201.141998291016 4870.205078125 0.66
4173 203.102951049805 40584.607421875 5.51
4174 206.069625854492 3313.53002929688 0.45
4175 206.911346435547 3781.48364257812 0.51
4176 207.097984313965 13394.4077148438 1.82
4177 212.083724975586 2866.78637695312 0.39
4178 219.133857727051 27836.3818359375 3.78
4179 221.113983154297 5093.689453125 0.69
4180 224.080978393555 4571.36254882812 0.62
4181 229.116897583008 2883.51318359375 0.39
4182 237.601058959961 2892.41748046875 0.39
4183 241.118682861328 6213.60546875 0.84
4184 258.145965576172 26688.8759765625 3.62
4185 259.127563476562 6199.59521484375 0.84
4186 259.129089355469 6648.86767578125 0.9
4187 263.309234619141 3296.20361328125 0.45
4188 265.652374267578 3211.76806640625 0.44
4189 276.698638916016 3204.525390625 0.44
4190 279.226867675781 3227.61767578125 0.44
4191 291.824340820312 2872.27758789062 0.39
4192 302.170928955078 15033.4965820312 2.04
4193 304.179077148438 2929.642578125 0.4
4194 307.448608398438 2918.53735351562 0.4
4195 320.157135009766 5962.02001953125 0.81
4196 342.055236816406 3642.53344726562 0.49
4197 343.174377441406 4363.37353515625 0.59
4198
4199 RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:NA 2100 RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:NA
4200 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119 2101 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119
4201 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 2102 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
4202 XCMS groupid (grpid): 423 2103 XCMS groupid (grpid): 423
4203 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 2104 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
4204 PK$NUM_PEAK: 19 2105 PK$NUM_PEAK: 19
4205 PK$PEAK: m/z int. rel.int. 2106 PK$PEAK: m/z int. rel.int.
4206 106.13370513916 3051.279296875 31.77 2107 106.13370513916 3051.279296875 31.77
4207 128.50553894043 3386.35693359375 35.26 2108 128.50553894043 3386.35693359375 35.26
4208 129.365707397461 3141.83325195312 32.72 2109 129.365707397461 3141.83325195312 32.72
4221 305.012542724609 5284.28857421875 55.03 2122 305.012542724609 5284.28857421875 55.03
4222 323.039337158203 9602.89892578125 100 2123 323.039337158203 9602.89892578125 100
4223 344.520050048828 3327.75537109375 34.65 2124 344.520050048828 3327.75537109375 34.65
4224 348.558624267578 3066.99365234375 31.94 2125 348.558624267578 3066.99365234375 31.94
4225 2126
4226 RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:NA
4227 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119
4228 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
4229 XCMS groupid (grpid): 423
4230 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
4231 PK$NUM_PEAK: 19
4232 PK$PEAK: m/z int. rel.int.
4233 106.13370513916 3051.279296875 31.77
4234 128.50553894043 3386.35693359375 35.26
4235 129.365707397461 3141.83325195312 32.72
4236 137.635299682617 2781.98217773438 28.97
4237 144.017776489258 2624.34545898438 27.33
4238 153.065856933594 2935.0458984375 30.56
4239 155.72932434082 2785.9228515625 29.01
4240 174.750671386719 2664.54467773438 27.75
4241 179.621505737305 2628.43286132812 27.37
4242 190.996322631836 6637.37841796875 69.12
4243 190.997634887695 3309.103515625 34.46
4244 211.282440185547 2709.78198242188 28.22
4245 212.091339111328 2775.75756835938 28.91
4246 222.567947387695 2769.4775390625 28.84
4247 256.982543945312 3841.45336914062 40
4248 305.012542724609 5284.28857421875 55.03
4249 323.039337158203 9602.89892578125 100
4250 344.520050048828 3327.75537109375 34.65
4251 348.558624267578 3066.99365234375 31.94
4252
4253 RECORD_TITLE: MZ:326.1474 | RT:97.7 | grpid:429 | file:NA 2127 RECORD_TITLE: MZ:326.1474 | RT:97.7 | grpid:429 | file:NA
4254 MS$FOCUSED_ION: PRECURSOR_M/Z 326.147406045903 2128 MS$FOCUSED_ION: PRECURSOR_M/Z 326.147406045903
4255 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058 2129 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058
4256 XCMS groupid (grpid): 429 2130 XCMS groupid (grpid): 429
4257 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 2131 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
4258 PK$NUM_PEAK: 8 2132 PK$NUM_PEAK: 8
4259 PK$PEAK: m/z int. rel.int. 2133 PK$PEAK: m/z int. rel.int.
4260 110.071594238281 18136.025390625 100 2134 110.071594238281 18136.025390625 100
4261 111.771446228027 2785.8037109375 15.36 2135 111.771446228027 2785.8037109375 15.36
4262 117.990272521973 2784.25244140625 15.35 2136 117.990272521973 2784.25244140625 15.35
4264 165.825180053711 2898.11499023438 15.98 2138 165.825180053711 2898.11499023438 15.98
4265 202.852157592773 3820.03295898438 21.06 2139 202.852157592773 3820.03295898438 21.06
4266 255.132080078125 4374.06005859375 24.12 2140 255.132080078125 4374.06005859375 24.12
4267 309.125244140625 6484.82861328125 35.76 2141 309.125244140625 6484.82861328125 35.76
4268 2142
4269 RECORD_TITLE: MZ:326.1474 | RT:97.7 | grpid:429 | file:NA
4270 MS$FOCUSED_ION: PRECURSOR_M/Z 326.147406045903
4271 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058
4272 XCMS groupid (grpid): 429
4273 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
4274 PK$NUM_PEAK: 8
4275 PK$PEAK: m/z int. rel.int.
4276 110.071594238281 18136.025390625 100
4277 111.771446228027 2785.8037109375 15.36
4278 117.990272521973 2784.25244140625 15.35
4279 156.076690673828 14272.5439453125 78.7
4280 165.825180053711 2898.11499023438 15.98
4281 202.852157592773 3820.03295898438 21.06
4282 255.132080078125 4374.06005859375 24.12
4283 309.125244140625 6484.82861328125 35.76
4284
4285 RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:NA 2143 RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:NA
4286 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007 2144 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007
4287 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288 2145 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
4288 XCMS groupid (grpid): 443 2146 XCMS groupid (grpid): 443
4289 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 2147 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
4290 PK$NUM_PEAK: 7 2148 PK$NUM_PEAK: 7
4291 PK$PEAK: m/z int. rel.int. 2149 PK$PEAK: m/z int. rel.int.
4292 102.055431365967 27022.8269042969 42.2 2150 102.055431365967 27022.8269042969 42.2
4293 109.076393127441 4476.58837890625 6.99 2151 109.076393127441 4476.58837890625 6.99
4294 130.049758911133 24178.3735351562 37.76 2152 130.049758911133 24178.3735351562 37.76
4295 157.133674621582 64029.02734375 100 2153 157.133674621582 64029.02734375 100
4296 201.086990356445 60467.7214355469 94.44 2154 201.086990356445 60467.7214355469 94.44
4297 219.097457885742 39047.7158203125 60.98 2155 219.097457885742 39047.7158203125 60.98
4298 233.113388061523 43867.30859375 68.51 2156 233.113388061523 43867.30859375 68.51
4299 2157
4300 RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:NA
4301 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007
4302 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
4303 XCMS groupid (grpid): 443
4304 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
4305 PK$NUM_PEAK: 7
4306 PK$PEAK: m/z int. rel.int.
4307 102.055431365967 27022.8269042969 42.2
4308 109.076393127441 4476.58837890625 6.99
4309 130.049758911133 24178.3735351562 37.76
4310 157.133674621582 64029.02734375 100
4311 201.086990356445 60467.7214355469 94.44
4312 219.097457885742 39047.7158203125 60.98
4313 233.113388061523 43867.30859375 68.51
4314
4315 RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:NA 2158 RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:NA
4316 MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283 2159 MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283
4317 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708 2160 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
4318 XCMS groupid (grpid): 450 2161 XCMS groupid (grpid): 450
4319 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 2162 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
4320 PK$NUM_PEAK: 52 2163 PK$NUM_PEAK: 52
4321 PK$PEAK: m/z int. rel.int. 2164 PK$PEAK: m/z int. rel.int.
4322 102.039459228516 3126.5771484375 1.3 2165 102.039459228516 3126.5771484375 1.3
4323 102.055393218994 28924.8486328125 12.03 2166 102.055393218994 28924.8486328125 12.03
4324 105.638916015625 2670.29809570312 1.11 2167 105.638916015625 2670.29809570312 1.11
4370 326.211242675781 3113.96240234375 1.3 2213 326.211242675781 3113.96240234375 1.3
4371 331.68310546875 3073.66259765625 1.28 2214 331.68310546875 3073.66259765625 1.28
4372 341.972106933594 3192.58032226562 1.33 2215 341.972106933594 3192.58032226562 1.33
4373 347.064605712891 3606.46557617188 1.5 2216 347.064605712891 3606.46557617188 1.5
4374 2217
4375 RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:NA
4376 MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283
4377 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
4378 XCMS groupid (grpid): 450
4379 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
4380 PK$NUM_PEAK: 52
4381 PK$PEAK: m/z int. rel.int.
4382 102.039459228516 3126.5771484375 1.3
4383 102.055393218994 28924.8486328125 12.03
4384 105.638916015625 2670.29809570312 1.11
4385 115.054626464844 5557.07958984375 2.31
4386 117.057487487793 6078.82861328125 2.53
4387 117.070014953613 3981.421875 1.66
4388 118.06526184082 3313.49340820312 1.38
4389 130.05005645752 4868.30004882812 2.03
4390 130.065113067627 102264.188537598 42.54
4391 130.162689208984 3056.7685546875 1.27
4392 132.071838378906 3012.13842773438 1.25
4393 132.0810546875 102457.63671875 42.63
4394 132.654556274414 3404.462890625 1.42
4395 134.146469116211 3342.78857421875 1.39
4396 142.065338134766 23379.9931640625 9.73
4397 142.121871948242 2997.10668945312 1.25
4398 144.080966949463 95771.9963989258 39.84
4399 146.03205871582 3363.439453125 1.4
4400 148.061050415039 5300.45068359375 2.21
4401 156.029846191406 3091.78295898438 1.29
4402 159.091701507568 240368.406982422 100
4403 160.075492858887 27109.7802734375 11.28
4404 160.094924926758 11488.8818359375 4.78
4405 161.097595214844 4805.8994140625 2
4406 170.059925079346 138106.479553223 57.46
4407 170.158843994141 3004.7626953125 1.25
4408 171.062759399414 3257.57153320312 1.36
4409 172.07551574707 4901.2236328125 2.04
4410 175.081741333008 3287.94970703125 1.37
4411 182.887130737305 3075.35620117188 1.28
4412 185.055725097656 4065.85803222656 1.69
4413 187.143844604492 3390.4921875 1.41
4414 188.070938110352 5657.86596679688 2.35
4415 194.829803466797 3063.95654296875 1.27
4416 200.221343994141 3180.76538085938 1.32
4417 211.62971496582 2979.23071289062 1.24
4418 237.655975341797 2828.33325195312 1.18
4419 237.822662353516 3933.26025390625 1.64
4420 243.971221923828 3058.2705078125 1.27
4421 267.561004638672 3180.29345703125 1.32
4422 271.107147216797 3924.17333984375 1.63
4423 275.105682373047 4434.3291015625 1.84
4424 278.594848632812 3003.77319335938 1.25
4425 290.107940673828 6866.68310546875 2.86
4426 292.225799560547 2910.02954101562 1.21
4427 299.102325439453 15749.515625 6.55
4428 317.112945556641 71396.86328125 29.7
4429 319.119873046875 3982.1943359375 1.66
4430 326.211242675781 3113.96240234375 1.3
4431 331.68310546875 3073.66259765625 1.28
4432 341.972106933594 3192.58032226562 1.33
4433 347.064605712891 3606.46557617188 1.5
4434
4435 RECORD_TITLE: MZ:335.0717 | RT:37.1 | grpid:451 | file:NA 2218 RECORD_TITLE: MZ:335.0717 | RT:37.1 | grpid:451 | file:NA
4436 MS$FOCUSED_ION: PRECURSOR_M/Z 335.071702758472 2219 MS$FOCUSED_ION: PRECURSOR_M/Z 335.071702758472
4437 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878 2220 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878
4438 XCMS groupid (grpid): 451 2221 XCMS groupid (grpid): 451
4439 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 2222 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
4440 PK$NUM_PEAK: 23 2223 PK$NUM_PEAK: 23
4441 PK$PEAK: m/z int. rel.int. 2224 PK$PEAK: m/z int. rel.int.
4442 109.028854370117 77211.3671875 100 2225 109.028854370117 77211.3671875 100
4443 112.417579650879 2861.51879882812 3.71 2226 112.417579650879 2861.51879882812 3.71
4444 116.994819641113 14928.2919921875 19.33 2227 116.994819641113 14928.2919921875 19.33
4461 273.154998779297 3246.16064453125 4.2 2244 273.154998779297 3246.16064453125 4.2
4462 276.924835205078 5296.65771484375 6.86 2245 276.924835205078 5296.65771484375 6.86
4463 316.950531005859 7445.36279296875 9.64 2246 316.950531005859 7445.36279296875 9.64
4464 335.071899414062 3603.01391601562 4.67 2247 335.071899414062 3603.01391601562 4.67
4465 2248
4466 RECORD_TITLE: MZ:335.0717 | RT:37.1 | grpid:451 | file:NA
4467 MS$FOCUSED_ION: PRECURSOR_M/Z 335.071702758472
4468 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878
4469 XCMS groupid (grpid): 451
4470 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
4471 PK$NUM_PEAK: 23
4472 PK$PEAK: m/z int. rel.int.
4473 109.028854370117 77211.3671875 100
4474 112.417579650879 2861.51879882812 3.71
4475 116.994819641113 14928.2919921875 19.33
4476 120.833572387695 2670.53662109375 3.46
4477 124.93717956543 4491.90380859375 5.82
4478 127.038955688477 18605.169921875 24.1
4479 140.010711669922 17025.10546875 22.05
4480 142.948211669922 6705.46044921875 8.68
4481 145.049789428711 6557.4921875 8.49
4482 162.45671081543 3080.2978515625 3.99
4483 163.060287475586 22311.455078125 28.9
4484 164.930374145508 42782.25390625 55.41
4485 173.020812988281 63736.734375 82.55
4486 178.944793701172 22036.150390625 28.54
4487 215.009567260742 14709.431640625 19.05
4488 218.967132568359 51529.28515625 66.74
4489 236.957992553711 29484.544921875 38.19
4490 244.980163574219 4468.62158203125 5.79
4491 261.036590576172 47865.4765625 61.99
4492 273.154998779297 3246.16064453125 4.2
4493 276.924835205078 5296.65771484375 6.86
4494 316.950531005859 7445.36279296875 9.64
4495 335.071899414062 3603.01391601562 4.67
4496
4497 RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:NA 2249 RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:NA
4498 MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949 2250 MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949
4499 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046 2251 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
4500 XCMS groupid (grpid): 479 2252 XCMS groupid (grpid): 479
4501 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 2253 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
4502 PK$NUM_PEAK: 40 2254 PK$NUM_PEAK: 40
4503 PK$PEAK: m/z int. rel.int. 2255 PK$PEAK: m/z int. rel.int.
4504 101.07145690918 42013.8671875 15.33 2256 101.07145690918 42013.8671875 15.33
4505 102.055435180664 13601.3348388672 4.96 2257 102.055435180664 13601.3348388672 4.96
4506 106.050281524658 80382.76171875 29.33 2258 106.050281524658 80382.76171875 29.33
4540 234.108367919922 22634.8635253906 8.26 2292 234.108367919922 22634.8635253906 8.26
4541 242.150058746338 21764.7761230469 7.94 2293 242.150058746338 21764.7761230469 7.94
4542 329.181488037109 11274.7761230469 4.11 2294 329.181488037109 11274.7761230469 4.11
4543 347.136184692383 4085.76953125 1.49 2295 347.136184692383 4085.76953125 1.49
4544 2296
4545 RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:NA
4546 MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949
4547 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
4548 XCMS groupid (grpid): 479
4549 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
4550 PK$NUM_PEAK: 40
4551 PK$PEAK: m/z int. rel.int.
4552 101.07145690918 42013.8671875 15.33
4553 102.055435180664 13601.3348388672 4.96
4554 106.050281524658 80382.76171875 29.33
4555 119.081886291504 20982.5908203125 7.66
4556 120.065902709961 36710.8544921875 13.39
4557 129.066047668457 38798.3251953125 14.16
4558 129.102546691895 8172.5771484375 2.98
4559 130.05001449585 32116.1342773438 11.72
4560 131.117923736572 58518.6560058594 21.35
4561 133.06086730957 9769.66430664062 3.56
4562 136.06169128418 84242.04296875 30.74
4563 138.091270446777 17284.3686523438 6.31
4564 142.123107910156 4127.76293945312 1.51
4565 147.076286315918 21140.9025878906 7.71
4566 154.049865722656 16886.4985351562 6.16
4567 155.117904663086 11958.1408691406 4.36
4568 157.061103820801 11410.8273925781 4.16
4569 169.133476257324 36649.73828125 13.37
4570 171.075836181641 15973.2768554688 5.83
4571 173.128398895264 19281.6587524414 7.03
4572 183.112934112549 24968.0172119141 9.11
4573 187.144176483154 35368.5026855469 12.9
4574 195.076560974121 4683.19836425781 1.71
4575 196.144481658936 274085.2265625 100
4576 197.128223419189 174569.551269531 63.69
4577 199.071220397949 22197.138671875 8.1
4578 200.05534362793 19542.0102539062 7.13
4579 200.139255523682 19403.5975341797 7.08
4580 211.107872009277 25114.0581054688 9.16
4581 214.154949188232 99234.4387207031 36.21
4582 216.097702026367 79466.4448242188 28.99
4583 217.081867218018 48405.6391601562 17.66
4584 224.139167785645 42035.3784179688 15.34
4585 225.123352050781 27503.9404296875 10.03
4586 228.134410858154 7447.71801757812 2.72
4587 230.113746643066 16533.8125 6.03
4588 234.108367919922 22634.8635253906 8.26
4589 242.150058746338 21764.7761230469 7.94
4590 329.181488037109 11274.7761230469 4.11
4591 347.136184692383 4085.76953125 1.49
4592
4593 RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:NA 2297 RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:NA
4594 MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513 2298 MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513
4595 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 2299 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
4596 XCMS groupid (grpid): 488 2300 XCMS groupid (grpid): 488
4597 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 2301 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
4598 PK$NUM_PEAK: 22 2302 PK$NUM_PEAK: 22
4599 PK$PEAK: m/z int. rel.int. 2303 PK$PEAK: m/z int. rel.int.
4600 102.055809020996 3488.69775390625 0.63 2304 102.055809020996 3488.69775390625 0.63
4601 105.000898361206 16336.8388671875 2.95 2305 105.000898361206 16336.8388671875 2.95
4602 105.978281021118 15852.0971679688 2.87 2306 105.978281021118 15852.0971679688 2.87
4618 223.020523071289 75684.09375 13.68 2322 223.020523071289 75684.09375 13.68
4619 231.043304443359 212588.828125 38.43 2323 231.043304443359 212588.828125 38.43
4620 289.03076171875 21141.5427246094 3.82 2324 289.03076171875 21141.5427246094 3.82
4621 335.036277770996 7863.31567382812 1.42 2325 335.036277770996 7863.31567382812 1.42
4622 2326
4623 RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:NA
4624 MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513
4625 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
4626 XCMS groupid (grpid): 488
4627 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
4628 PK$NUM_PEAK: 22
4629 PK$PEAK: m/z int. rel.int.
4630 102.055809020996 3488.69775390625 0.63
4631 105.000898361206 16336.8388671875 2.95
4632 105.978281021118 15852.0971679688 2.87
4633 114.001266479492 4553.93688964844 0.82
4634 117.996013641357 6775.927734375 1.23
4635 120.081104278564 13023.3732910156 2.35
4636 122.027236938477 553120.8125 100
4637 130.050018310547 86552.171875 15.65
4638 131.993957519531 7682.41979980469 1.39
4639 153.065776824951 20146.9638671875 3.64
4640 155.081321716309 13938.3671875 2.52
4641 159.021842956543 3775.62109375 0.68
4642 177.999046325684 83820.31640625 15.15
4643 181.060913085938 10014.1801757812 1.81
4644 185.037879943848 58502.39453125 10.58
4645 195.025619506836 160501.0390625 29.02
4646 199.071537017822 26622.7993164062 4.81
4647 205.994037628174 13038.1251220703 2.36
4648 223.020523071289 75684.09375 13.68
4649 231.043304443359 212588.828125 38.43
4650 289.03076171875 21141.5427246094 3.82
4651 335.036277770996 7863.31567382812 1.42
4652
4653 RECORD_TITLE: MZ:361.1381 | RT:70.6 | grpid:513 | file:NA 2327 RECORD_TITLE: MZ:361.1381 | RT:70.6 | grpid:513 | file:NA
4654 MS$FOCUSED_ION: PRECURSOR_M/Z 361.138129803043 2328 MS$FOCUSED_ION: PRECURSOR_M/Z 361.138129803043
4655 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 2329 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
4656 XCMS groupid (grpid): 513 2330 XCMS groupid (grpid): 513
4657 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 2331 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
4658 PK$NUM_PEAK: 85 2332 PK$NUM_PEAK: 85
4659 PK$PEAK: m/z int. rel.int. 2333 PK$PEAK: m/z int. rel.int.
4660 100.039588928223 12111.5087890625 4.67 2334 100.039588928223 12111.5087890625 4.67
4661 107.049629211426 4299.3486328125 1.66 2335 107.049629211426 4299.3486328125 1.66
4662 110.023170471191 3329.40161132812 1.28 2336 110.023170471191 3329.40161132812 1.28
4741 327.087799072266 5716.10888671875 2.2 2415 327.087799072266 5716.10888671875 2.2
4742 343.513671875 4175.29833984375 1.61 2416 343.513671875 4175.29833984375 1.61
4743 344.113220214844 18831.517578125 7.26 2417 344.113220214844 18831.517578125 7.26
4744 361.139190673828 34313.515625 13.22 2418 361.139190673828 34313.515625 13.22
4745 2419
4746 RECORD_TITLE: MZ:361.1381 | RT:70.6 | grpid:513 | file:NA
4747 MS$FOCUSED_ION: PRECURSOR_M/Z 361.138129803043
4748 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
4749 XCMS groupid (grpid): 513
4750 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
4751 PK$NUM_PEAK: 85
4752 PK$PEAK: m/z int. rel.int.
4753 100.039588928223 12111.5087890625 4.67
4754 107.049629211426 4299.3486328125 1.66
4755 110.023170471191 3329.40161132812 1.28
4756 113.107704162598 4920.34716796875 1.9
4757 116.034530639648 7970.45849609375 3.07
4758 116.070457458496 3458.05126953125 1.33
4759 116.985847473145 13577.693359375 5.23
4760 119.073257446289 52893.6640625 20.38
4761 130.049957275391 20132.3671875 7.76
4762 133.060897827148 144405.171875 55.65
4763 134.060043334961 17994.07421875 6.93
4764 134.981506347656 5619.01708984375 2.17
4765 135.068466186523 23966.64453125 9.24
4766 138.09162902832 13969.5419921875 5.38
4767 141.102188110352 37979.31640625 14.64
4768 143.118011474609 7567.67626953125 2.92
4769 147.076568603516 19166.4921875 7.39
4770 155.117233276367 6305.6201171875 2.43
4771 156.102005004883 36974.96875 14.25
4772 158.013305664062 4057.98681640625 1.56
4773 165.070190429688 5099.9306640625 1.97
4774 171.112991333008 4143.97216796875 1.6
4775 173.092239379883 15757.16796875 6.07
4776 179.085739135742 7024.31640625 2.71
4777 181.064788818359 5268.21240234375 2.03
4778 181.101837158203 5614.2802734375 2.16
4779 183.080139160156 12282.3447265625 4.73
4780 183.113555908203 29961.744140625 11.55
4781 184.096923828125 12666.150390625 4.88
4782 187.075881958008 4133.361328125 1.59
4783 187.142852783203 3805.51293945312 1.47
4784 188.072265625 11006.3916015625 4.24
4785 189.04345703125 4672.9296875 1.8
4786 191.085342407227 22742.767578125 8.76
4787 194.072357177734 13341.189453125 5.14
4788 195.080490112305 19792.763671875 7.63
4789 201.123229980469 259482.203125 100
4790 207.079467773438 39465.890625 15.21
4791 209.096343994141 56589.96875 21.81
4792 210.067993164062 4406.3505859375 1.7
4793 211.075164794922 20023.044921875 7.72
4794 213.090377807617 18122.58984375 6.98
4795 215.072402954102 3484.60229492188 1.34
4796 219.079452514648 26361.6953125 10.16
4797 221.060852050781 4412.328125 1.7
4798 222.067459106445 3540.63134765625 1.36
4799 223.074951171875 7758.408203125 2.99
4800 224.080169677734 7972.9208984375 3.07
4801 225.090362548828 25800.498046875 9.94
4802 229.083251953125 3768.3662109375 1.45
4803 229.118225097656 12735.6953125 4.91
4804 230.070190429688 5364.15283203125 2.07
4805 235.075057983398 126146.1484375 48.61
4806 237.090667724609 160906.78125 62.01
4807 239.069213867188 14495.7060546875 5.59
4808 240.101486206055 4774.25439453125 1.84
4809 241.085800170898 46825.71484375 18.05
4810 242.118072509766 7847.2568359375 3.02
4811 248.07975769043 6978.37646484375 2.69
4812 248.124008178711 5452.91552734375 2.1
4813 252.101409912109 75927.4921875 29.26
4814 253.086029052734 26955.53515625 10.39
4815 254.117233276367 172187.140625 66.36
4816 256.095886230469 16094.89453125 6.2
4817 256.129821777344 3579.3505859375 1.38
4818 257.084869384766 6229.66748046875 2.4
4819 263.070037841797 17579.080078125 6.77
4820 265.084991455078 22661.712890625 8.73
4821 269.128082275391 117529.4765625 45.29
4822 270.111968994141 75451.5546875 29.08
4823 271.095458984375 6631.2734375 2.56
4824 280.097412109375 8217.4287109375 3.17
4825 281.081176757812 37312.8984375 14.38
4826 281.109832763672 5784.72265625 2.23
4827 283.096374511719 65701.3984375 25.32
4828 298.107055664062 90345.890625 34.82
4829 299.091491699219 8044.08203125 3.1
4830 300.122497558594 13494.9658203125 5.2
4831 315.133636474609 233480.109375 89.98
4832 316.117401123047 35712.87890625 13.76
4833 319.153411865234 5623.4189453125 2.17
4834 327.087799072266 5716.10888671875 2.2
4835 343.513671875 4175.29833984375 1.61
4836 344.113220214844 18831.517578125 7.26
4837 361.139190673828 34313.515625 13.22
4838
4839 RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:NA 2420 RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:NA
4840 MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631 2421 MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631
4841 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 2422 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
4842 XCMS groupid (grpid): 515 2423 XCMS groupid (grpid): 515
4843 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 2424 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
4844 PK$NUM_PEAK: 28 2425 PK$NUM_PEAK: 28
4845 PK$PEAK: m/z int. rel.int. 2426 PK$PEAK: m/z int. rel.int.
4846 101.071460723877 22447.7890625 9.82 2427 101.071460723877 22447.7890625 9.82
4847 102.055389404297 124352.671875 54.37 2428 102.055389404297 124352.671875 54.37
4848 102.202476501465 3083.99609375 1.35 2429 102.202476501465 3083.99609375 1.35
4870 238.79475402832 3672.62524414062 1.61 2451 238.79475402832 3672.62524414062 1.61
4871 242.328903198242 3181.13891601562 1.39 2452 242.328903198242 3181.13891601562 1.39
4872 243.1337890625 47365.04296875 20.71 2453 243.1337890625 47365.04296875 20.71
4873 249.107627868652 8284.73291015625 3.62 2454 249.107627868652 8284.73291015625 3.62
4874 2455
4875 RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:NA
4876 MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631
4877 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
4878 XCMS groupid (grpid): 515
4879 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
4880 PK$NUM_PEAK: 28
4881 PK$PEAK: m/z int. rel.int.
4882 101.071460723877 22447.7890625 9.82
4883 102.055389404297 124352.671875 54.37
4884 102.202476501465 3083.99609375 1.35
4885 112.222114562988 3042.80590820312 1.33
4886 116.071235656738 6828.22705078125 2.99
4887 120.06575012207 122754.9296875 53.68
4888 130.049751281738 29039.6904296875 12.7
4889 140.07054901123 11533.4318847656 5.04
4890 142.122718811035 10574.3703613281 4.62
4891 143.118179321289 3994.87170410156 1.75
4892 148.060852050781 4624.80590820312 2.02
4893 152.107116699219 3751.466796875 1.64
4894 154.849838256836 3004.14819335938 1.31
4895 169.06022644043 4621.54443359375 2.02
4896 170.118118286133 7709.37158203125 3.37
4897 185.092147827148 11393.6999511719 4.98
4898 187.144096374512 105053.1640625 45.94
4899 197.129096984863 10520.5854492188 4.6
4900 202.127166748047 4503.88134765625 1.97
4901 213.086868286133 78922.734375 34.51
4902 215.138969421387 228697.65625 100
4903 231.097595214844 136025.984375 59.48
4904 231.119110107422 6252.3779296875 2.73
4905 231.143371582031 3239.9208984375 1.42
4906 238.79475402832 3672.62524414062 1.61
4907 242.328903198242 3181.13891601562 1.39
4908 243.1337890625 47365.04296875 20.71
4909 249.107627868652 8284.73291015625 3.62
4910
4911 RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:NA 2456 RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:NA
4912 MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281 2457 MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281
4913 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042 2458 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
4914 XCMS groupid (grpid): 518 2459 XCMS groupid (grpid): 518
4915 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 2460 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
4916 PK$NUM_PEAK: 20 2461 PK$NUM_PEAK: 20
4917 PK$PEAK: m/z int. rel.int. 2462 PK$PEAK: m/z int. rel.int.
4918 100.313407897949 6955.587890625 2.25 2463 100.313407897949 6955.587890625 2.25
4919 103.620452880859 5906.43359375 1.91 2464 103.620452880859 5906.43359375 1.91
4920 119.049404144287 67519.607421875 21.83 2465 119.049404144287 67519.607421875 21.83
4934 253.381652832031 6271.06396484375 2.03 2479 253.381652832031 6271.06396484375 2.03
4935 351.907806396484 7833.08203125 2.53 2480 351.907806396484 7833.08203125 2.53
4936 353.493469238281 6891.98046875 2.23 2481 353.493469238281 6891.98046875 2.23
4937 362.615264892578 7317.9599609375 2.37 2482 362.615264892578 7317.9599609375 2.37
4938 2483
4939 RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:NA
4940 MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281
4941 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
4942 XCMS groupid (grpid): 518
4943 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
4944 PK$NUM_PEAK: 20
4945 PK$PEAK: m/z int. rel.int.
4946 100.313407897949 6955.587890625 2.25
4947 103.620452880859 5906.43359375 1.91
4948 119.049404144287 67519.607421875 21.83
4949 120.495223999023 7355.00341796875 2.38
4950 123.0442237854 108176.8671875 34.98
4951 124.589881896973 6751.685546875 2.18
4952 136.075706481934 309278.046875 100
4953 147.044059753418 50436.212890625 16.31
4954 152.85009765625 7171.017578125 2.32
4955 160.325393676758 6112.95458984375 1.98
4956 165.054527282715 239925.640625 77.58
4957 182.081161499023 135656.0546875 43.86
4958 215.139312744141 8024.45361328125 2.59
4959 216.112907409668 12928.3149414062 4.18
4960 216.143112182617 8893.7724609375 2.88
4961 246.316207885742 5869.61962890625 1.9
4962 253.381652832031 6271.06396484375 2.03
4963 351.907806396484 7833.08203125 2.53
4964 353.493469238281 6891.98046875 2.23
4965 362.615264892578 7317.9599609375 2.37
4966
4967 RECORD_TITLE: MZ:369.1509 | RT:118.6 | grpid:537 | file:NA 2484 RECORD_TITLE: MZ:369.1509 | RT:118.6 | grpid:537 | file:NA
4968 MS$FOCUSED_ION: PRECURSOR_M/Z 369.150928816373 2485 MS$FOCUSED_ION: PRECURSOR_M/Z 369.150928816373
4969 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076 2486 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076
4970 XCMS groupid (grpid): 537 2487 XCMS groupid (grpid): 537
4971 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 2488 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
4972 PK$NUM_PEAK: 5 2489 PK$NUM_PEAK: 5
4973 PK$PEAK: m/z int. rel.int. 2490 PK$PEAK: m/z int. rel.int.
4974 113.532424926758 3462.68896484375 100 2491 113.532424926758 3462.68896484375 100
4975 117.139762878418 3111.56518554688 89.86 2492 117.139762878418 3111.56518554688 89.86
4976 141.411041259766 2775.10424804688 80.14 2493 141.411041259766 2775.10424804688 80.14
4977 159.579620361328 2853.40112304688 82.4 2494 159.579620361328 2853.40112304688 82.4
4978 165.934677124023 2729.99926757812 78.84 2495 165.934677124023 2729.99926757812 78.84
4979 2496
4980 RECORD_TITLE: MZ:369.1509 | RT:118.6 | grpid:537 | file:NA
4981 MS$FOCUSED_ION: PRECURSOR_M/Z 369.150928816373
4982 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076
4983 XCMS groupid (grpid): 537
4984 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
4985 PK$NUM_PEAK: 5
4986 PK$PEAK: m/z int. rel.int.
4987 113.532424926758 3462.68896484375 100
4988 117.139762878418 3111.56518554688 89.86
4989 141.411041259766 2775.10424804688 80.14
4990 159.579620361328 2853.40112304688 82.4
4991 165.934677124023 2729.99926757812 78.84
4992
4993 RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:NA 2497 RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:NA
4994 MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947 2498 MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947
4995 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 2499 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
4996 XCMS groupid (grpid): 551 2500 XCMS groupid (grpid): 551
4997 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 2501 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
4998 PK$NUM_PEAK: 23 2502 PK$NUM_PEAK: 23
4999 PK$PEAK: m/z int. rel.int. 2503 PK$PEAK: m/z int. rel.int.
5000 101.071403503418 12982.2459716797 22.05 2504 101.071403503418 12982.2459716797 22.05
5001 102.055458068848 19944.7926025391 33.88 2505 102.055458068848 19944.7926025391 33.88
5002 116.034637451172 3510.90710449219 5.96 2506 116.034637451172 3510.90710449219 5.96
5019 201.123405456543 35459.3984375 60.24 2523 201.123405456543 35459.3984375 60.24
5020 215.139488220215 23211.8754882812 39.43 2524 215.139488220215 23211.8754882812 39.43
5021 229.118267059326 6735.91967773438 11.44 2525 229.118267059326 6735.91967773438 11.44
5022 244.092918395996 9322.70654296875 15.84 2526 244.092918395996 9322.70654296875 15.84
5023 2527
5024 RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:NA
5025 MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947
5026 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
5027 XCMS groupid (grpid): 551
5028 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
5029 PK$NUM_PEAK: 23
5030 PK$PEAK: m/z int. rel.int.
5031 101.071403503418 12982.2459716797 22.05
5032 102.055458068848 19944.7926025391 33.88
5033 116.034637451172 3510.90710449219 5.96
5034 129.066040039062 10699.6577148438 18.18
5035 129.102325439453 13277.869140625 22.56
5036 130.049957275391 58865.9428710938 100
5037 130.086296081543 5697.1201171875 9.68
5038 133.060848236084 14135.4111328125 24.01
5039 134.044826507568 12062.333984375 20.49
5040 138.091274261475 4080.06127929688 6.93
5041 141.102306365967 11987.3245849609 20.36
5042 147.076362609863 49614.8515625 84.28
5043 148.060459136963 4352.32922363281 7.39
5044 155.117980957031 10163.3474121094 17.27
5045 183.11319732666 11204.8664550781 19.03
5046 187.107566833496 30181.8891601562 51.27
5047 196.144451141357 15253.4743652344 25.91
5048 197.128623962402 19183.3891601562 32.59
5049 200.139324188232 15710.8400878906 26.69
5050 201.123405456543 35459.3984375 60.24
5051 215.139488220215 23211.8754882812 39.43
5052 229.118267059326 6735.91967773438 11.44
5053 244.092918395996 9322.70654296875 15.84
5054
5055 RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:NA 2528 RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:NA
5056 MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203 2529 MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203
5057 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 2530 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
5058 XCMS groupid (grpid): 596 2531 XCMS groupid (grpid): 596
5059 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 2532 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
5060 PK$NUM_PEAK: 29 2533 PK$NUM_PEAK: 29
5061 PK$PEAK: m/z int. rel.int. 2534 PK$PEAK: m/z int. rel.int.
5062 102.766708374023 3929.609375 7.5 2535 102.766708374023 3929.609375 7.5
5063 117.806762695312 3366.19604492188 6.43 2536 117.806762695312 3366.19604492188 6.43
5064 118.686012268066 3622.3388671875 6.91 2537 118.686012268066 3622.3388671875 6.91
5087 317.114227294922 13560.7890625 25.89 2560 317.114227294922 13560.7890625 25.89
5088 359.123138427734 5193.3125 9.91 2561 359.123138427734 5193.3125 9.91
5089 359.126098632812 3799.70556640625 7.25 2562 359.126098632812 3799.70556640625 7.25
5090 394.346771240234 3509.42309570312 6.7 2563 394.346771240234 3509.42309570312 6.7
5091 2564
5092 RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:NA
5093 MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203
5094 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
5095 XCMS groupid (grpid): 596
5096 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
5097 PK$NUM_PEAK: 29
5098 PK$PEAK: m/z int. rel.int.
5099 102.766708374023 3929.609375 7.5
5100 117.806762695312 3366.19604492188 6.43
5101 118.686012268066 3622.3388671875 6.91
5102 123.743171691895 3217.89379882812 6.14
5103 125.071136474609 12022.4211425781 22.95
5104 128.317962646484 2899.56469726562 5.53
5105 136.075866699219 23457.38671875 44.78
5106 142.836349487305 3245.5166015625 6.2
5107 147.454162597656 3399.47290039062 6.49
5108 151.377349853516 3015.4287109375 5.76
5109 155.045272827148 3647.17114257812 6.96
5110 165.054244995117 5754.60986328125 10.98
5111 167.081008911133 6179.26220703125 11.8
5112 167.082138061523 5944.7177734375 11.35
5113 175.066543579102 3524.22631835938 6.73
5114 182.081329345703 4438.41357421875 8.47
5115 185.092002868652 52388.046875 100
5116 196.059860229492 4624.06640625 8.83
5117 196.061447143555 4606.38916015625 8.79
5118 211.785034179688 3312.98022460938 6.32
5119 213.086883544922 6513.75048828125 12.43
5120 243.112808227539 6943.72216796875 13.25
5121 243.903228759766 3231.54345703125 6.17
5122 279.134262084961 20368.2421875 38.88
5123 317.111999511719 7535.61669921875 14.38
5124 317.114227294922 13560.7890625 25.89
5125 359.123138427734 5193.3125 9.91
5126 359.126098632812 3799.70556640625 7.25
5127 394.346771240234 3509.42309570312 6.7
5128
5129 RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:NA 2565 RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:NA
5130 MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436 2566 MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436
5131 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 2567 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
5132 XCMS groupid (grpid): 612 2568 XCMS groupid (grpid): 612
5133 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 2569 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
5134 PK$NUM_PEAK: 46 2570 PK$NUM_PEAK: 46
5135 PK$PEAK: m/z int. rel.int. 2571 PK$PEAK: m/z int. rel.int.
5136 100.988891601562 43947.080078125 1.04 2572 100.988891601562 43947.080078125 1.04
5137 101.309761047363 3056.51245117188 0.07 2573 101.309761047363 3056.51245117188 0.07
5138 108.061096191406 3763.66381835938 0.09 2574 108.061096191406 3763.66381835938 0.09
5178 364.542114257812 7702.04541015625 0.18 2614 364.542114257812 7702.04541015625 0.18
5179 373.381866455078 3680.00122070312 0.09 2615 373.381866455078 3680.00122070312 0.09
5180 376.881713867188 8704.376953125 0.21 2616 376.881713867188 8704.376953125 0.21
5181 404.745391845703 7731.3017578125 0.18 2617 404.745391845703 7731.3017578125 0.18
5182 2618
5183 RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:NA
5184 MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436
5185 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
5186 XCMS groupid (grpid): 612
5187 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
5188 PK$NUM_PEAK: 46
5189 PK$PEAK: m/z int. rel.int.
5190 100.988891601562 43947.080078125 1.04
5191 101.309761047363 3056.51245117188 0.07
5192 108.061096191406 3763.66381835938 0.09
5193 109.599235534668 2997.06420898438 0.07
5194 116.995037078857 111392.933898926 2.63
5195 123.777450561523 8107.2958984375 0.19
5196 124.999862670898 51841.46484375 1.22
5197 136.999862670898 251506.359375 5.93
5198 140.010749816895 95939.6484375 2.26
5199 140.450241088867 8842.6044921875 0.21
5200 140.528503417969 8499.00390625 0.2
5201 141.789901733398 3405.86743164062 0.08
5202 155.010334014893 4240725.03125 100
5203 156.013954162598 17596.9311523438 0.41
5204 157.014739990234 87486.65625 2.06
5205 159.085784912109 3452.07983398438 0.08
5206 169.349212646484 3243.4013671875 0.08
5207 173.020824432373 353005.354003906 8.32
5208 173.036026000977 18195.396484375 0.43
5209 173.584411621094 3040.2529296875 0.07
5210 175.025650024414 10171.7297363281 0.24
5211 178.950508117676 33158.3759765625 0.78
5212 193.485229492188 3269.10034179688 0.08
5213 195.501876831055 7862.93017578125 0.19
5214 196.037071228027 49913.736328125 1.18
5215 201.402801513672 7493.45556640625 0.18
5216 211.036575317383 265732.752563477 6.27
5217 213.039443969727 4484.9384765625 0.11
5218 213.640502929688 9425.62890625 0.22
5219 216.965675354004 142565.0078125 3.36
5220 222.872299194336 7800.2646484375 0.18
5221 229.047023773193 386616.955200195 9.12
5222 229.070068359375 19001.33984375 0.45
5223 231.051681518555 5354.7197265625 0.13
5224 234.976566314697 479061.331665039 11.3
5225 236.981048583984 5037.50830078125 0.12
5226 247.057487487793 131127.1796875 3.09
5227 254.277374267578 4000.4482421875 0.09
5228 257.992340087891 16358.1513671875 0.39
5229 291.002975463867 203816.6875 4.81
5230 309.013046264648 24559.9672851562 0.58
5231 311.400085449219 10430.2568359375 0.25
5232 364.542114257812 7702.04541015625 0.18
5233 373.381866455078 3680.00122070312 0.09
5234 376.881713867188 8704.376953125 0.21
5235 404.745391845703 7731.3017578125 0.18
5236
5237 RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:NA 2619 RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:NA
5238 MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703 2620 MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703
5239 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204 2621 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204
5240 XCMS groupid (grpid): 618 2622 XCMS groupid (grpid): 618
5241 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 2623 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
5242 PK$NUM_PEAK: 12 2624 PK$NUM_PEAK: 12
5243 PK$PEAK: m/z int. rel.int. 2625 PK$PEAK: m/z int. rel.int.
5244 136.051010131836 4214.84375 1.59 2626 136.051010131836 4214.84375 1.59
5245 136.061767578125 170576.3046875 64.29 2627 136.061767578125 170576.3046875 64.29
5246 137.045783996582 265340.859375 100 2628 137.045783996582 265340.859375 100
5252 207.745498657227 2866.4462890625 1.08 2634 207.745498657227 2866.4462890625 1.08
5253 215.409362792969 3903.9443359375 1.47 2635 215.409362792969 3903.9443359375 1.47
5254 254.295944213867 4236.8359375 1.6 2636 254.295944213867 4236.8359375 1.6
5255 305.455352783203 3670.34033203125 1.38 2637 305.455352783203 3670.34033203125 1.38
5256 2638
5257 RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:NA
5258 MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703
5259 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204
5260 XCMS groupid (grpid): 618
5261 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
5262 PK$NUM_PEAK: 12
5263 PK$PEAK: m/z int. rel.int.
5264 136.051010131836 4214.84375 1.59
5265 136.061767578125 170576.3046875 64.29
5266 137.045783996582 265340.859375 100
5267 149.350723266602 2960.25122070312 1.12
5268 152.028915405273 3706.61962890625 1.4
5269 155.559341430664 3138.55590820312 1.18
5270 176.857574462891 3244.943359375 1.22
5271 191.558868408203 3635.75805664062 1.37
5272 207.745498657227 2866.4462890625 1.08
5273 215.409362792969 3903.9443359375 1.47
5274 254.295944213867 4236.8359375 1.6
5275 305.455352783203 3670.34033203125 1.38
5276
5277 RECORD_TITLE: MZ:407.2046 | RT:72.2 | grpid:625 | file:NA 2639 RECORD_TITLE: MZ:407.2046 | RT:72.2 | grpid:625 | file:NA
5278 MS$FOCUSED_ION: PRECURSOR_M/Z 407.204554471595 2640 MS$FOCUSED_ION: PRECURSOR_M/Z 407.204554471595
5279 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 2641 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
5280 XCMS groupid (grpid): 625 2642 XCMS groupid (grpid): 625
5281 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 2643 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
5282 PK$NUM_PEAK: 31 2644 PK$NUM_PEAK: 31
5283 PK$PEAK: m/z int. rel.int. 2645 PK$PEAK: m/z int. rel.int.
5284 102.055419921875 29241.109375 5.9 2646 102.055419921875 29241.109375 5.9
5285 104.053215026855 36839.7578125 7.44 2647 104.053215026855 36839.7578125 7.44
5286 109.02864074707 18452.52734375 3.72 2648 109.02864074707 18452.52734375 3.72
5311 276.108459472656 36373.86328125 7.34 2673 276.108459472656 36373.86328125 7.34
5312 293.534423828125 3759.82836914062 0.76 2674 293.534423828125 3759.82836914062 0.76
5313 302.942840576172 3783.8955078125 0.76 2675 302.942840576172 3783.8955078125 0.76
5314 344.885498046875 3337.09936523438 0.67 2676 344.885498046875 3337.09936523438 0.67
5315 2677
5316 RECORD_TITLE: MZ:407.2046 | RT:72.2 | grpid:625 | file:NA
5317 MS$FOCUSED_ION: PRECURSOR_M/Z 407.204554471595
5318 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
5319 XCMS groupid (grpid): 625
5320 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
5321 PK$NUM_PEAK: 31
5322 PK$PEAK: m/z int. rel.int.
5323 102.055419921875 29241.109375 5.9
5324 104.053215026855 36839.7578125 7.44
5325 109.02864074707 18452.52734375 3.72
5326 111.270988464355 3561.50805664062 0.72
5327 116.052536010742 3233.939453125 0.65
5328 116.070777893066 13699.947265625 2.77
5329 126.055152893066 96099.703125 19.4
5330 127.451728820801 3604.42553710938 0.73
5331 130.050262451172 4331.92431640625 0.87
5332 132.102096557617 40127.29296875 8.1
5333 138.054977416992 495429.3125 100
5334 143.08235168457 5169.75390625 1.04
5335 144.0654296875 110722.25 22.35
5336 144.076126098633 5807.7001953125 1.17
5337 159.075912475586 12614.484375 2.55
5338 161.074722290039 4780.4208984375 0.96
5339 163.027908325195 3617.16259765625 0.73
5340 168.065414428711 104829.1171875 21.16
5341 171.076583862305 7918.15283203125 1.6
5342 173.12809753418 6250.19384765625 1.26
5343 179.168167114258 3541.37573242188 0.71
5344 186.075805664062 92374.96875 18.65
5345 187.071105957031 19836.36328125 4
5346 189.06901550293 20552.5390625 4.15
5347 189.086181640625 6041.65234375 1.22
5348 201.086990356445 23055.71875 4.65
5349 270.140502929688 3485.42749023438 0.7
5350 276.108459472656 36373.86328125 7.34
5351 293.534423828125 3759.82836914062 0.76
5352 302.942840576172 3783.8955078125 0.76
5353 344.885498046875 3337.09936523438 0.67
5354
5355 RECORD_TITLE: MZ:414.2346 | RT:113.6 | grpid:641 | file:NA 2678 RECORD_TITLE: MZ:414.2346 | RT:113.6 | grpid:641 | file:NA
5356 MS$FOCUSED_ION: PRECURSOR_M/Z 414.234577223874 2679 MS$FOCUSED_ION: PRECURSOR_M/Z 414.234577223874
5357 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 2680 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
5358 XCMS groupid (grpid): 641 2681 XCMS groupid (grpid): 641
5359 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 2682 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
5360 PK$NUM_PEAK: 11 2683 PK$NUM_PEAK: 11
5361 PK$PEAK: m/z int. rel.int. 2684 PK$PEAK: m/z int. rel.int.
5362 101.072120666504 3460.662109375 2.89 2685 101.072120666504 3460.662109375 2.89
5363 130.050003051758 23700.412109375 19.76 2686 130.050003051758 23700.412109375 19.76
5364 143.118316650391 6467.0634765625 5.39 2687 143.118316650391 6467.0634765625 5.39
5369 227.102462768555 13762.5078125 11.47 2692 227.102462768555 13762.5078125 11.47
5370 244.129257202148 119940.1875 100 2693 244.129257202148 119940.1875 100
5371 291.886047363281 3740.046875 3.12 2694 291.886047363281 3740.046875 3.12
5372 299.767974853516 4064.77465820312 3.39 2695 299.767974853516 4064.77465820312 3.39
5373 2696
5374 RECORD_TITLE: MZ:414.2346 | RT:113.6 | grpid:641 | file:NA
5375 MS$FOCUSED_ION: PRECURSOR_M/Z 414.234577223874
5376 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
5377 XCMS groupid (grpid): 641
5378 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
5379 PK$NUM_PEAK: 11
5380 PK$PEAK: m/z int. rel.int.
5381 101.072120666504 3460.662109375 2.89
5382 130.050003051758 23700.412109375 19.76
5383 143.118316650391 6467.0634765625 5.39
5384 147.076400756836 57435.73046875 47.89
5385 171.114654541016 3607.89379882812 3.01
5386 187.107620239258 12488.6435546875 10.41
5387 212.347091674805 2953.01245117188 2.46
5388 227.102462768555 13762.5078125 11.47
5389 244.129257202148 119940.1875 100
5390 291.886047363281 3740.046875 3.12
5391 299.767974853516 4064.77465820312 3.39
5392
5393 RECORD_TITLE: MZ:417.2097 | RT:77.5 | grpid:651 | file:NA 2697 RECORD_TITLE: MZ:417.2097 | RT:77.5 | grpid:651 | file:NA
5394 MS$FOCUSED_ION: PRECURSOR_M/Z 417.20974572592 2698 MS$FOCUSED_ION: PRECURSOR_M/Z 417.20974572592
5395 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424 2699 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
5396 XCMS groupid (grpid): 651 2700 XCMS groupid (grpid): 651
5397 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 2701 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
5398 PK$NUM_PEAK: 50 2702 PK$NUM_PEAK: 50
5399 PK$PEAK: m/z int. rel.int. 2703 PK$PEAK: m/z int. rel.int.
5400 101.071632385254 21183.01171875 8.79 2704 101.071632385254 21183.01171875 8.79
5401 110.024345397949 4356.50732421875 1.81 2705 110.024345397949 4356.50732421875 1.81
5402 115.050491333008 95092.8828125 39.44 2706 115.050491333008 95092.8828125 39.44
5446 325.152770996094 6104.4619140625 2.53 2750 325.152770996094 6104.4619140625 2.53
5447 342.175933837891 6313.189453125 2.62 2751 342.175933837891 6313.189453125 2.62
5448 372.336669921875 3619.55493164062 1.5 2752 372.336669921875 3619.55493164062 1.5
5449 382.172210693359 4940.5458984375 2.05 2753 382.172210693359 4940.5458984375 2.05
5450 2754
5451 RECORD_TITLE: MZ:417.2097 | RT:77.5 | grpid:651 | file:NA
5452 MS$FOCUSED_ION: PRECURSOR_M/Z 417.20974572592
5453 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
5454 XCMS groupid (grpid): 651
5455 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
5456 PK$NUM_PEAK: 50
5457 PK$PEAK: m/z int. rel.int.
5458 101.071632385254 21183.01171875 8.79
5459 110.024345397949 4356.50732421875 1.81
5460 115.050491333008 95092.8828125 39.44
5461 115.058029174805 5113.0302734375 2.12
5462 125.035163879395 3798.44970703125 1.58
5463 128.03466796875 7057.6240234375 2.93
5464 129.066192626953 14344.888671875 5.95
5465 132.076797485352 241117.15625 100
5466 136.039596557617 19952.20703125 8.27
5467 138.091293334961 7483.42236328125 3.1
5468 139.050628662109 14222.2255859375 5.9
5469 139.131530761719 3395.9853515625 1.41
5470 153.06575012207 6803.0126953125 2.82
5471 156.076614379883 6305.38037109375 2.62
5472 164.034301757812 8484.1953125 3.52
5473 167.044952392578 8397.5390625 3.48
5474 170.983276367188 3608.68090820312 1.5
5475 181.060546875 27577.30859375 11.44
5476 182.129257202148 23290.46875 9.66
5477 183.112838745117 27057.6171875 11.22
5478 183.282043457031 3755.23095703125 1.56
5479 184.071365356445 23913.513671875 9.92
5480 185.092208862305 13970.9443359375 5.79
5481 198.087966918945 5590.96142578125 2.32
5482 201.086441040039 5095.77099609375 2.11
5483 209.055572509766 59876.9453125 24.83
5484 211.107772827148 12975.3623046875 5.38
5485 213.087799072266 5400.66064453125 2.24
5486 215.114074707031 5145.68017578125 2.13
5487 220.108795166016 14700.2373046875 6.1
5488 221.093078613281 4728.6259765625 1.96
5489 226.082061767578 96564.5859375 40.05
5490 226.604354858398 3716.79638671875 1.54
5491 237.134994506836 4390.27392578125 1.82
5492 238.118011474609 13940.3623046875 5.78
5493 243.108535766602 103141.328125 42.78
5494 263.102355957031 24783.052734375 10.28
5495 266.114227294922 19456.26953125 8.07
5496 279.144805908203 32799.67578125 13.6
5497 280.128326416016 29510.955078125 12.24
5498 283.140472412109 6341.9501953125 2.63
5499 285.156372070312 5746.60009765625 2.38
5500 303.174591064453 3790.90161132812 1.57
5501 304.180053710938 17383.96875 7.21
5502 308.125305175781 15675.556640625 6.5
5503 324.118499755859 8504.177734375 3.53
5504 325.152770996094 6104.4619140625 2.53
5505 342.175933837891 6313.189453125 2.62
5506 372.336669921875 3619.55493164062 1.5
5507 382.172210693359 4940.5458984375 2.05
5508
5509 RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:NA 2755 RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:NA
5510 MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018 2756 MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018
5511 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322 2757 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
5512 XCMS groupid (grpid): 661 2758 XCMS groupid (grpid): 661
5513 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 2759 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
5514 PK$NUM_PEAK: 19 2760 PK$NUM_PEAK: 19
5515 PK$PEAK: m/z int. rel.int. 2761 PK$PEAK: m/z int. rel.int.
5516 102.055618286133 3558.69995117188 16.65 2762 102.055618286133 3558.69995117188 16.65
5517 120.080558776855 4530.3798828125 21.19 2763 120.080558776855 4530.3798828125 21.19
5518 120.081420898438 3910.62768554688 18.29 2764 120.081420898438 3910.62768554688 18.29
5531 387.176788330078 4423.681640625 20.69 2777 387.176788330078 4423.681640625 20.69
5532 404.268035888672 3815.27880859375 17.85 2778 404.268035888672 3815.27880859375 17.85
5533 438.548736572266 3631.70874023438 16.99 2779 438.548736572266 3631.70874023438 16.99
5534 442.898986816406 3885.36962890625 18.17 2780 442.898986816406 3885.36962890625 18.17
5535 2781
5536 RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:NA
5537 MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018
5538 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
5539 XCMS groupid (grpid): 661
5540 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
5541 PK$NUM_PEAK: 19
5542 PK$PEAK: m/z int. rel.int.
5543 102.055618286133 3558.69995117188 16.65
5544 120.080558776855 4530.3798828125 21.19
5545 120.081420898438 3910.62768554688 18.29
5546 132.102210998535 3878.61560058594 18.14
5547 139.996002197266 3161.169921875 14.79
5548 152.552886962891 3656.74609375 17.1
5549 164.107551574707 5284.36694335938 24.72
5550 169.504211425781 3314.57250976562 15.5
5551 174.759521484375 3360.31762695312 15.72
5552 230.140182495117 3358.00244140625 15.71
5553 241.255187988281 3994.02172851562 18.68
5554 243.135665893555 3991.35827636719 18.67
5555 244.20588684082 3930.2548828125 18.38
5556 267.45654296875 4267.03759765625 19.96
5557 339.154739379883 21379.2734375 100
5558 387.176788330078 4423.681640625 20.69
5559 404.268035888672 3815.27880859375 17.85
5560 438.548736572266 3631.70874023438 16.99
5561 442.898986816406 3885.36962890625 18.17
5562
5563 RECORD_TITLE: MZ:423.1908 | RT:84.2 | grpid:664 | file:NA 2782 RECORD_TITLE: MZ:423.1908 | RT:84.2 | grpid:664 | file:NA
5564 MS$FOCUSED_ION: PRECURSOR_M/Z 423.190755443941 2783 MS$FOCUSED_ION: PRECURSOR_M/Z 423.190755443941
5565 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 2784 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
5566 XCMS groupid (grpid): 664 2785 XCMS groupid (grpid): 664
5567 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 2786 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
5568 PK$NUM_PEAK: 25 2787 PK$NUM_PEAK: 25
5569 PK$PEAK: m/z int. rel.int. 2788 PK$PEAK: m/z int. rel.int.
5570 101.071411132812 46732.83203125 5.16 2789 101.071411132812 46732.83203125 5.16
5571 102.055374145508 88983.625 9.83 2790 102.055374145508 88983.625 9.83
5572 103.054443359375 24983.80859375 2.76 2791 103.054443359375 24983.80859375 2.76
5591 258.108184814453 74684.1171875 8.25 2810 258.108184814453 74684.1171875 8.25
5592 276.116180419922 4201.1201171875 0.46 2811 276.116180419922 4201.1201171875 0.46
5593 277.118377685547 22414.9140625 2.48 2812 277.118377685547 22414.9140625 2.48
5594 410.809265136719 3803.65478515625 0.42 2813 410.809265136719 3803.65478515625 0.42
5595 2814
5596 RECORD_TITLE: MZ:423.1908 | RT:84.2 | grpid:664 | file:NA
5597 MS$FOCUSED_ION: PRECURSOR_M/Z 423.190755443941
5598 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
5599 XCMS groupid (grpid): 664
5600 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
5601 PK$NUM_PEAK: 25
5602 PK$PEAK: m/z int. rel.int.
5603 101.071411132812 46732.83203125 5.16
5604 102.055374145508 88983.625 9.83
5605 103.054443359375 24983.80859375 2.76
5606 105.530052185059 3419.52978515625 0.38
5607 110.183616638184 3628.88647460938 0.4
5608 120.081016540527 905217.25 100
5609 129.066268920898 31941.962890625 3.53
5610 130.049987792969 396376.3125 43.79
5611 131.049407958984 5914.91162109375 0.65
5612 147.076416015625 280807.375 31.02
5613 172.265274047852 3955.26342773438 0.44
5614 186.091079711914 48435.109375 5.35
5615 195.076812744141 14915.5986328125 1.65
5616 204.101287841797 5574.19091796875 0.62
5617 206.006805419922 3512.30712890625 0.39
5618 213.086929321289 7143.0380859375 0.79
5619 223.071517944336 24099.07421875 2.66
5620 231.111724853516 4500.54296875 0.5
5621 240.097366333008 25176.005859375 2.78
5622 241.081497192383 67114.1484375 7.41
5623 249.123306274414 153377.234375 16.94
5624 258.108184814453 74684.1171875 8.25
5625 276.116180419922 4201.1201171875 0.46
5626 277.118377685547 22414.9140625 2.48
5627 410.809265136719 3803.65478515625 0.42
5628
5629 RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:NA 2815 RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:NA
5630 MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444 2816 MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444
5631 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434 2817 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434
5632 XCMS groupid (grpid): 678 2818 XCMS groupid (grpid): 678
5633 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 2819 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
5634 PK$NUM_PEAK: 58 2820 PK$NUM_PEAK: 58
5635 PK$PEAK: m/z int. rel.int. 2821 PK$PEAK: m/z int. rel.int.
5636 100.022125244141 4625.44140625 0.65 2822 100.022125244141 4625.44140625 0.65
5637 100.719017028809 3763.74951171875 0.53 2823 100.719017028809 3763.74951171875 0.53
5638 107.576271057129 4735.4990234375 0.67 2824 107.576271057129 4735.4990234375 0.67
5690 328.149810791016 4235.30517578125 0.6 2876 328.149810791016 4235.30517578125 0.6
5691 429.137390136719 48311.54296875 6.8 2877 429.137390136719 48311.54296875 6.8
5692 429.18994140625 6761.64990234375 0.95 2878 429.18994140625 6761.64990234375 0.95
5693 443.335296630859 3914.4736328125 0.55 2879 443.335296630859 3914.4736328125 0.55
5694 2880
5695 RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:NA
5696 MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444
5697 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434
5698 XCMS groupid (grpid): 678
5699 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
5700 PK$NUM_PEAK: 58
5701 PK$PEAK: m/z int. rel.int.
5702 100.022125244141 4625.44140625 0.65
5703 100.719017028809 3763.74951171875 0.53
5704 107.576271057129 4735.4990234375 0.67
5705 109.076524734497 20480.990234375 2.88
5706 110.071723937988 14743.712890625 2.07
5707 110.401245117188 3418.24340820312 0.48
5708 112.021869659424 79995.734375 11.25
5709 113.366981506348 3165.77563476562 0.45
5710 114.024883270264 11422.1201171875 1.61
5711 114.037574768066 11824.7127685547 1.66
5712 115.541198730469 3385.00244140625 0.48
5713 121.469749450684 3152.97924804688 0.44
5714 122.071641921997 6516.54113769531 0.92
5715 126.233474731445 3327.49194335938 0.47
5716 126.549896240234 3256.05395507812 0.46
5717 127.032583236694 471138.859375 66.29
5718 128.040386199951 710760.3125 100
5719 129.048183441162 57302.4111328125 8.06
5720 129.066558837891 4622.013671875 0.65
5721 131.77490234375 3932.56909179688 0.55
5722 136.077072143555 5147.11962890625 0.72
5723 136.087074279785 21517.296875 3.03
5724 137.094879150391 32409.6010742188 4.56
5725 138.102600097656 28306.8862304688 3.98
5726 139.032386779785 77151.568359375 10.85
5727 140.118263244629 5251.27661132812 0.74
5728 140.147064208984 3347.60473632812 0.47
5729 141.048042297363 143646.43359375 20.21
5730 142.019592285156 3923.31298828125 0.55
5731 145.079452514648 3976.85620117188 0.56
5732 155.081253051758 34531.5834960938 4.86
5733 155.081878662109 42803.56640625 6.02
5734 156.059150695801 3940.05224609375 0.55
5735 158.311553955078 3326.94677734375 0.47
5736 160.029987335205 27621.7407226562 3.89
5737 160.364395141602 3934.6845703125 0.55
5738 164.081844329834 6884.97021484375 0.97
5739 167.027667999268 9330.1650390625 1.31
5740 168.059448242188 6491.17895507812 0.91
5741 169.067504882812 5221.84265136719 0.73
5742 170.07458114624 154369.56640625 21.72
5743 182.092395782471 375700.375 52.86
5744 184.108131408691 22535.6166992188 3.17
5745 185.037769317627 83031.794921875 11.68
5746 192.237030029297 4258.80029296875 0.6
5747 200.7451171875 3717.48681640625 0.52
5748 208.914321899414 3762.73291015625 0.53
5749 212.58805847168 3808.69091796875 0.54
5750 214.06413269043 40119.607421875 5.64
5751 215.071594238281 30723.140625 4.32
5752 215.072902679443 19633.1513671875 2.76
5753 216.080024719238 240310.37890625 33.81
5754 217.347595214844 4307.0146484375 0.61
5755 220.97737121582 4221.736328125 0.59
5756 328.149810791016 4235.30517578125 0.6
5757 429.137390136719 48311.54296875 6.8
5758 429.18994140625 6761.64990234375 0.95
5759 443.335296630859 3914.4736328125 0.55
5760
5761 RECORD_TITLE: MZ:436.215 | RT:113.6 | grpid:699 | file:NA 2881 RECORD_TITLE: MZ:436.215 | RT:113.6 | grpid:699 | file:NA
5762 MS$FOCUSED_ION: PRECURSOR_M/Z 436.215002909334 2882 MS$FOCUSED_ION: PRECURSOR_M/Z 436.215002909334
5763 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 2883 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
5764 XCMS groupid (grpid): 699 2884 XCMS groupid (grpid): 699
5765 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 2885 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
5766 PK$NUM_PEAK: 10 2886 PK$NUM_PEAK: 10
5767 PK$PEAK: m/z int. rel.int. 2887 PK$PEAK: m/z int. rel.int.
5768 114.550689697266 3498.04321289062 3.12 2888 114.550689697266 3498.04321289062 3.12
5769 126.055046081543 4136.9013671875 3.69 2889 126.055046081543 4136.9013671875 3.69
5770 198.05632019043 3261.10668945312 2.91 2890 198.05632019043 3261.10668945312 2.91
5774 308.725555419922 3355.22119140625 3 2894 308.725555419922 3355.22119140625 3
5775 391.194641113281 36035.12109375 32.18 2895 391.194641113281 36035.12109375 32.18
5776 419.187896728516 22114.62890625 19.75 2896 419.187896728516 22114.62890625 19.75
5777 436.216918945312 111983.46875 100 2897 436.216918945312 111983.46875 100
5778 2898
5779 RECORD_TITLE: MZ:436.215 | RT:113.6 | grpid:699 | file:NA
5780 MS$FOCUSED_ION: PRECURSOR_M/Z 436.215002909334
5781 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
5782 XCMS groupid (grpid): 699
5783 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
5784 PK$NUM_PEAK: 10
5785 PK$PEAK: m/z int. rel.int.
5786 114.550689697266 3498.04321289062 3.12
5787 126.055046081543 4136.9013671875 3.69
5788 198.05632019043 3261.10668945312 2.91
5789 211.105438232422 20831.2734375 18.6
5790 238.933578491211 3566.369140625 3.18
5791 308.157409667969 49625.7265625 44.32
5792 308.725555419922 3355.22119140625 3
5793 391.194641113281 36035.12109375 32.18
5794 419.187896728516 22114.62890625 19.75
5795 436.216918945312 111983.46875 100
5796
5797 RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:NA 2899 RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:NA
5798 MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482 2900 MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482
5799 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066 2901 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066
5800 XCMS groupid (grpid): 705 2902 XCMS groupid (grpid): 705
5801 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 2903 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
5802 PK$NUM_PEAK: 21 2904 PK$NUM_PEAK: 21
5803 PK$PEAK: m/z int. rel.int. 2905 PK$PEAK: m/z int. rel.int.
5804 101.581962585449 3264.87109375 10.2 2906 101.581962585449 3264.87109375 10.2
5805 116.071166992188 3482.65063476562 10.88 2907 116.071166992188 3482.65063476562 10.88
5806 132.101989746094 22861.818359375 71.43 2908 132.101989746094 22861.818359375 71.43
5821 338.132110595703 21197.6826171875 66.23 2923 338.132110595703 21197.6826171875 66.23
5822 434.605041503906 3691.54809570312 11.53 2924 434.605041503906 3691.54809570312 11.53
5823 437.200073242188 32005.328125 100 2925 437.200073242188 32005.328125 100
5824 437.202575683594 31969.298828125 99.89 2926 437.202575683594 31969.298828125 99.89
5825 2927
5826 RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:NA
5827 MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482
5828 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066
5829 XCMS groupid (grpid): 705
5830 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
5831 PK$NUM_PEAK: 21
5832 PK$PEAK: m/z int. rel.int.
5833 101.581962585449 3264.87109375 10.2
5834 116.071166992188 3482.65063476562 10.88
5835 132.101989746094 22861.818359375 71.43
5836 140.506622314453 3661.59790039062 11.44
5837 147.764419555664 3555.626953125 11.11
5838 166.32194519043 3513.9169921875 10.98
5839 173.128684997559 15047.4008789062 47.02
5840 190.630355834961 3462.4130859375 10.82
5841 219.13419342041 18938.3564453125 59.17
5842 223.021774291992 3237.18212890625 10.11
5843 237.121078491211 10533.7990722656 32.91
5844 241.07926940918 10459.0668945312 32.68
5845 272.117065429688 3352.75439453125 10.48
5846 272.986541748047 3474.1796875 10.86
5847 298.806793212891 3269.32861328125 10.21
5848 319.409149169922 3631.1552734375 11.35
5849 328.813140869141 3904.8525390625 12.2
5850 338.132110595703 21197.6826171875 66.23
5851 434.605041503906 3691.54809570312 11.53
5852 437.200073242188 32005.328125 100
5853 437.202575683594 31969.298828125 99.89
5854
5855 RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:NA 2928 RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:NA
5856 MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994 2929 MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994
5857 AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446 2930 AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446
5858 XCMS groupid (grpid): 739 2931 XCMS groupid (grpid): 739
5859 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 2932 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
5860 PK$NUM_PEAK: 9 2933 PK$NUM_PEAK: 9
5861 PK$PEAK: m/z int. rel.int. 2934 PK$PEAK: m/z int. rel.int.
5862 102.97029876709 3784.47021484375 8.69 2935 102.97029876709 3784.47021484375 8.69
5863 104.049896240234 3122.90185546875 7.17 2936 104.049896240234 3122.90185546875 7.17
5864 116.335182189941 3076.12817382812 7.07 2937 116.335182189941 3076.12817382812 7.07
5867 183.460662841797 3233.1337890625 7.43 2940 183.460662841797 3233.1337890625 7.43
5868 242.185913085938 4649.87841796875 10.68 2941 242.185913085938 4649.87841796875 10.68
5869 431.172515869141 3883.38818359375 8.92 2942 431.172515869141 3883.38818359375 8.92
5870 452.189651489258 43539.763671875 100 2943 452.189651489258 43539.763671875 100
5871 2944
5872 RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:NA
5873 MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994
5874 AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446
5875 XCMS groupid (grpid): 739
5876 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
5877 PK$NUM_PEAK: 9
5878 PK$PEAK: m/z int. rel.int.
5879 102.97029876709 3784.47021484375 8.69
5880 104.049896240234 3122.90185546875 7.17
5881 116.335182189941 3076.12817382812 7.07
5882 116.576026916504 2942.82885742188 6.76
5883 173.128524780273 11933.6540527344 27.41
5884 183.460662841797 3233.1337890625 7.43
5885 242.185913085938 4649.87841796875 10.68
5886 431.172515869141 3883.38818359375 8.92
5887 452.189651489258 43539.763671875 100
5888
5889 RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:NA 2945 RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:NA
5890 MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101 2946 MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101
5891 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 2947 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
5892 XCMS groupid (grpid): 757 2948 XCMS groupid (grpid): 757
5893 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 2949 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
5894 PK$NUM_PEAK: 10 2950 PK$NUM_PEAK: 10
5895 PK$PEAK: m/z int. rel.int. 2951 PK$PEAK: m/z int. rel.int.
5896 108.938446044922 3487.57153320312 0.24 2952 108.938446044922 3487.57153320312 0.24
5897 110.10814666748 3973.40063476562 0.28 2953 110.10814666748 3973.40063476562 0.28
5898 112.037200927734 64088.408203125 4.45 2954 112.037200927734 64088.408203125 4.45
5902 194.078971862793 5477.90405273438 0.38 2958 194.078971862793 5477.90405273438 0.38
5903 224.089454650879 63665.341796875 4.42 2959 224.089454650879 63665.341796875 4.42
5904 242.099769592285 1441747.6875 100 2960 242.099769592285 1441747.6875 100
5905 483.839416503906 4609.6552734375 0.32 2961 483.839416503906 4609.6552734375 0.32
5906 2962
5907 RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:NA
5908 MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101
5909 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
5910 XCMS groupid (grpid): 757
5911 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
5912 PK$NUM_PEAK: 10
5913 PK$PEAK: m/z int. rel.int.
5914 108.938446044922 3487.57153320312 0.24
5915 110.10814666748 3973.40063476562 0.28
5916 112.037200927734 64088.408203125 4.45
5917 143.304336547852 4037.703125 0.28
5918 150.591278076172 5008.4482421875 0.35
5919 153.052314758301 41625.958984375 2.89
5920 194.078971862793 5477.90405273438 0.38
5921 224.089454650879 63665.341796875 4.42
5922 242.099769592285 1441747.6875 100
5923 483.839416503906 4609.6552734375 0.32
5924
5925 RECORD_TITLE: MZ:462.2212 | RT:57.7 | grpid:759 | file:NA 2963 RECORD_TITLE: MZ:462.2212 | RT:57.7 | grpid:759 | file:NA
5926 MS$FOCUSED_ION: PRECURSOR_M/Z 462.22122959389 2964 MS$FOCUSED_ION: PRECURSOR_M/Z 462.22122959389
5927 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356 2965 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356
5928 XCMS groupid (grpid): 759 2966 XCMS groupid (grpid): 759
5929 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 2967 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
5930 PK$NUM_PEAK: 33 2968 PK$NUM_PEAK: 33
5931 PK$PEAK: m/z int. rel.int. 2969 PK$PEAK: m/z int. rel.int.
5932 102.055290222168 25408.091796875 7.69 2970 102.055290222168 25408.091796875 7.69
5933 114.073616027832 4833.80419921875 1.46 2971 114.073616027832 4833.80419921875 1.46
5934 115.087074279785 4629.81689453125 1.4 2972 115.087074279785 4629.81689453125 1.4
5961 272.124145507812 107939.2109375 32.66 2999 272.124145507812 107939.2109375 32.66
5962 274.102722167969 5811.99951171875 1.76 3000 274.102722167969 5811.99951171875 1.76
5963 288.119079589844 46286.41015625 14.01 3001 288.119079589844 46286.41015625 14.01
5964 359.028900146484 14643.9267578125 4.43 3002 359.028900146484 14643.9267578125 4.43
5965 3003
5966 RECORD_TITLE: MZ:462.2212 | RT:57.7 | grpid:759 | file:NA
5967 MS$FOCUSED_ION: PRECURSOR_M/Z 462.22122959389
5968 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356
5969 XCMS groupid (grpid): 759
5970 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
5971 PK$NUM_PEAK: 33
5972 PK$PEAK: m/z int. rel.int.
5973 102.055290222168 25408.091796875 7.69
5974 114.073616027832 4833.80419921875 1.46
5975 115.087074279785 4629.81689453125 1.4
5976 116.070701599121 7154.1357421875 2.16
5977 118.086708068848 16256.9169921875 4.92
5978 120.065902709961 45274.0078125 13.7
5979 127.086898803711 6351.52294921875 1.92
5980 129.102325439453 330451.9375 100
5981 130.050109863281 20902.541015625 6.33
5982 139.086563110352 4282.58251953125 1.3
5983 141.065887451172 19794.552734375 5.99
5984 143.081634521484 4180.470703125 1.27
5985 145.060836791992 12183.693359375 3.69
5986 155.082183837891 6239.6240234375 1.89
5987 155.117782592773 16064.8671875 4.86
5988 157.097106933594 126526.3125 38.29
5989 159.076431274414 88771.7109375 26.86
5990 169.824691772461 3394.9814453125 1.03
5991 173.09196472168 47060.4453125 14.24
5992 175.107482910156 14841.31640625 4.49
5993 183.076766967773 6105.44970703125 1.85
5994 183.113021850586 14382.08203125 4.35
5995 187.071426391602 43003.76171875 13.01
5996 187.107849121094 41273.53125 12.49
5997 191.102890014648 6334.61572265625 1.92
5998 215.102142333984 27825.716796875 8.42
5999 252.097564697266 4154.2255859375 1.26
6000 262.139984130859 4305.97509765625 1.3
6001 270.107604980469 18771.7109375 5.68
6002 272.124145507812 107939.2109375 32.66
6003 274.102722167969 5811.99951171875 1.76
6004 288.119079589844 46286.41015625 14.01
6005 359.028900146484 14643.9267578125 4.43
6006
6007 RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:NA 3004 RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:NA
6008 MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819 3005 MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819
6009 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 3006 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
6010 XCMS groupid (grpid): 787 3007 XCMS groupid (grpid): 787
6011 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 3008 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
6012 PK$NUM_PEAK: 35 3009 PK$NUM_PEAK: 35
6013 PK$PEAK: m/z int. rel.int. 3010 PK$PEAK: m/z int. rel.int.
6014 102.055366516113 21051.8110351562 10.42 3011 102.055366516113 21051.8110351562 10.42
6015 102.06177520752 3275.78784179688 1.62 3012 102.06177520752 3275.78784179688 1.62
6016 103.278198242188 3364.96044921875 1.67 3013 103.278198242188 3364.96044921875 1.67
6045 302.142250061035 25419.3266601562 12.58 3042 302.142250061035 25419.3266601562 12.58
6046 360.640808105469 4196.35400390625 2.08 3043 360.640808105469 4196.35400390625 2.08
6047 396.660095214844 3955.03051757812 1.96 3044 396.660095214844 3955.03051757812 1.96
6048 480.125091552734 3905.12133789062 1.93 3045 480.125091552734 3905.12133789062 1.93
6049 3046
6050 RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:NA
6051 MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819
6052 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
6053 XCMS groupid (grpid): 787
6054 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
6055 PK$NUM_PEAK: 35
6056 PK$PEAK: m/z int. rel.int.
6057 102.055366516113 21051.8110351562 10.42
6058 102.06177520752 3275.78784179688 1.62
6059 103.278198242188 3364.96044921875 1.67
6060 103.568260192871 3338.787109375 1.65
6061 109.02855682373 5442.65234375 2.69
6062 112.885681152344 3330.005859375 1.65
6063 116.070863723755 19604.572265625 9.7
6064 117.074157714844 4382.4052734375 2.17
6065 126.054988861084 42696.5297851562 21.13
6066 127.058540344238 15406.0958251953 7.63
6067 130.050010681152 17191.7501220703 8.51
6068 131.052932739258 3582.9775390625 1.77
6069 138.054950714111 202033.9140625 100
6070 139.058448791504 100415.36328125 49.7
6071 144.065536499023 52288.6015625 25.88
6072 145.068897247314 22610.4614257812 11.19
6073 148.060371398926 65520.4560546875 32.43
6074 149.063915252686 19582.2504882812 9.69
6075 164.992126464844 3413.22827148438 1.69
6076 168.065673828125 34472.0927734375 17.06
6077 169.069103240967 22984.6337890625 11.38
6078 186.076126098633 28176.646484375 13.95
6079 187.079540252686 18965.4482421875 9.39
6080 199.405822753906 3979.18115234375 1.97
6081 218.489898681641 3360.4560546875 1.66
6082 241.122634887695 3873.60595703125 1.92
6083 259.666381835938 4058.85961914062 2.01
6084 267.132629394531 3835.806640625 1.9
6085 276.075790405273 5173.6982421875 2.56
6086 292.791442871094 3937.0400390625 1.95
6087 301.13948059082 13626.3889160156 6.74
6088 302.142250061035 25419.3266601562 12.58
6089 360.640808105469 4196.35400390625 2.08
6090 396.660095214844 3955.03051757812 1.96
6091 480.125091552734 3905.12133789062 1.93
6092
6093 RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:NA 3047 RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:NA
6094 MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989 3048 MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989
6095 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 3049 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
6096 XCMS groupid (grpid): 812 3050 XCMS groupid (grpid): 812
6097 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 3051 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
6098 PK$NUM_PEAK: 7 3052 PK$NUM_PEAK: 7
6099 PK$PEAK: m/z int. rel.int. 3053 PK$PEAK: m/z int. rel.int.
6100 103.690208435059 5716.66162109375 0.05 3054 103.690208435059 5716.66162109375 0.05
6101 112.050846099854 11784687 100 3055 112.050846099854 11784687 100
6102 174.621200561523 5244.80419921875 0.04 3056 174.621200561523 5244.80419921875 0.04
6103 200.266555786133 5990.37744140625 0.05 3057 200.266555786133 5990.37744140625 0.05
6104 244.092681884766 114135.3828125 0.97 3058 244.092681884766 114135.3828125 0.97
6105 294.906677246094 6473.75732421875 0.05 3059 294.906677246094 6473.75732421875 0.05
6106 448.8837890625 6051.86181640625 0.05 3060 448.8837890625 6051.86181640625 0.05
6107 3061
6108 RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:NA
6109 MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989
6110 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
6111 XCMS groupid (grpid): 812
6112 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
6113 PK$NUM_PEAK: 7
6114 PK$PEAK: m/z int. rel.int.
6115 103.690208435059 5716.66162109375 0.05
6116 112.050846099854 11784687 100
6117 174.621200561523 5244.80419921875 0.04
6118 200.266555786133 5990.37744140625 0.05
6119 244.092681884766 114135.3828125 0.97
6120 294.906677246094 6473.75732421875 0.05
6121 448.8837890625 6051.86181640625 0.05
6122
6123 RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:NA 3062 RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:NA
6124 MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669 3063 MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669
6125 AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528 3064 AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528
6126 XCMS groupid (grpid): 830 3065 XCMS groupid (grpid): 830
6127 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 3066 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
6128 PK$NUM_PEAK: 43 3067 PK$NUM_PEAK: 43
6129 PK$PEAK: m/z int. rel.int. 3068 PK$PEAK: m/z int. rel.int.
6130 101.02392578125 4665.49853515625 0.46 3069 101.02392578125 4665.49853515625 0.46
6131 102.055374145508 147275.96875 14.46 3070 102.055374145508 147275.96875 14.46
6132 102.392883300781 3496.21337890625 0.34 3071 102.392883300781 3496.21337890625 0.34
6169 332.25048828125 4750.3056640625 0.47 3108 332.25048828125 4750.3056640625 0.47
6170 342.581665039062 3982.03881835938 0.39 3109 342.581665039062 3982.03881835938 0.39
6171 376.824645996094 3809.353515625 0.37 3110 376.824645996094 3809.353515625 0.37
6172 426.685913085938 4104.65283203125 0.4 3111 426.685913085938 4104.65283203125 0.4
6173 3112
6174 RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:NA
6175 MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669
6176 AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528
6177 XCMS groupid (grpid): 830
6178 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
6179 PK$NUM_PEAK: 43
6180 PK$PEAK: m/z int. rel.int.
6181 101.02392578125 4665.49853515625 0.46
6182 102.055374145508 147275.96875 14.46
6183 102.392883300781 3496.21337890625 0.34
6184 108.04434967041 4591.63720703125 0.45
6185 108.044906616211 7338.142578125 0.72
6186 109.028678894043 35977.96484375 3.53
6187 110.060516357422 4515.4990234375 0.44
6188 112.050483703613 5202.08544921875 0.51
6189 114.055294036865 8047.6591796875 0.79
6190 116.070938110352 148026.921875 14.53
6191 126.055130004883 383223.53125 37.62
6192 127.039051055908 19638.7255859375 1.93
6193 130.049903869629 124625.0859375 12.23
6194 131.064346313477 4367.2939453125 0.43
6195 133.538024902344 3557.1923828125 0.35
6196 134.355972290039 4310.93603515625 0.42
6197 136.169921875 4170.79638671875 0.41
6198 138.054985046387 1018626.90625 100
6199 140.379119873047 4150.32763671875 0.41
6200 144.054061889648 6955.7412109375 0.68
6201 144.065574645996 275421.6875 27.04
6202 148.060394287109 523997.53125 51.44
6203 150.054046630859 3918.6318359375 0.38
6204 168.051147460938 6748.05224609375 0.66
6205 168.065574645996 174448.5546875 17.13
6206 186.076110839844 123347.046875 12.11
6207 197.289779663086 4408.47607421875 0.43
6208 219.097625732422 8514.79125976562 0.84
6209 230.102722167969 7866.95288085938 0.77
6210 239.558517456055 4159.935546875 0.41
6211 258.096481323242 12516.89453125 1.23
6212 285.323272705078 4496.87939453125 0.44
6213 291.116821289062 6737.97021484375 0.66
6214 291.118927001953 8675.626953125 0.85
6215 301.107269287109 5462.4970703125 0.54
6216 301.139266967773 89015.59375 8.74
6217 302.220367431641 3734.84155273438 0.37
6218 319.864624023438 4290.947265625 0.42
6219 329.133895874023 12967.8857421875 1.27
6220 332.25048828125 4750.3056640625 0.47
6221 342.581665039062 3982.03881835938 0.39
6222 376.824645996094 3809.353515625 0.37
6223 426.685913085938 4104.65283203125 0.4
6224
6225 RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:NA 3113 RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:NA
6226 MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313 3114 MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313
6227 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 3115 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
6228 XCMS groupid (grpid): 840 3116 XCMS groupid (grpid): 840
6229 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 3117 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
6230 PK$NUM_PEAK: 45 3118 PK$NUM_PEAK: 45
6231 PK$PEAK: m/z int. rel.int. 3119 PK$PEAK: m/z int. rel.int.
6232 101.778099060059 3795.03295898438 0.42 3120 101.778099060059 3795.03295898438 0.42
6233 106.049766540527 6611.89404296875 0.74 3121 106.049766540527 6611.89404296875 0.74
6234 109.610725402832 3484.1552734375 0.39 3122 109.610725402832 3484.1552734375 0.39
6273 369.126586914062 886075.9375 98.58 3161 369.126586914062 886075.9375 98.58
6274 452.164505004883 53825.01953125 5.99 3162 452.164505004883 53825.01953125 5.99
6275 480.157821655273 18973.7768554688 2.11 3163 480.157821655273 18973.7768554688 2.11
6276 498.169242858887 898832.592529297 100 3164 498.169242858887 898832.592529297 100
6277 3165
6278 RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:NA
6279 MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313
6280 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
6281 XCMS groupid (grpid): 840
6282 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
6283 PK$NUM_PEAK: 45
6284 PK$PEAK: m/z int. rel.int.
6285 101.778099060059 3795.03295898438 0.42
6286 106.049766540527 6611.89404296875 0.74
6287 109.610725402832 3484.1552734375 0.39
6288 110.071098327637 19380.7294921875 2.16
6289 113.020816802979 9337.1875 1.04
6290 126.054611206055 5812.5556640625 0.65
6291 127.031745910645 4190.18701171875 0.47
6292 136.075546264648 26832.8837890625 2.99
6293 137.078796386719 9176.759765625 1.02
6294 138.054496765137 22557.607421875 2.51
6295 148.036193847656 6227.35693359375 0.69
6296 159.81298828125 3442.19995117188 0.38
6297 167.347625732422 4180.2548828125 0.47
6298 170.04133605957 5330.70458984375 0.59
6299 180.837631225586 3948.50952148438 0.44
6300 184.057907104492 8015.86474609375 0.89
6301 186.075622558594 4476.88330078125 0.5
6302 188.469665527344 3955.94091796875 0.44
6303 195.686859130859 3936.31909179688 0.44
6304 200.988327026367 3759.4541015625 0.42
6305 208.058097839355 58436.056640625 6.5
6306 210.997604370117 4414.2978515625 0.49
6307 214.955703735352 4026.87036132812 0.45
6308 226.046966552734 7511.52294921875 0.84
6309 226.068435668945 146951.8125 16.35
6310 236.147369384766 6149.79077148438 0.68
6311 241.538787841797 4289.0048828125 0.48
6312 244.78190612793 4454.5654296875 0.5
6313 276.721008300781 3612.77392578125 0.4
6314 279.0947265625 24795.88671875 2.76
6315 296.157531738281 4649.9521484375 0.52
6316 297.103424072266 4021.5634765625 0.45
6317 298.089447021484 615103.03125 68.43
6318 308.5830078125 4018.92358398438 0.45
6319 311.841857910156 3540.38208007812 0.39
6320 313.098754882812 4193.3427734375 0.47
6321 323.121139526367 466568.765625 51.91
6322 351.116027832031 196796 21.89
6323 368.141418457031 7687.5947265625 0.86
6324 368.143646240234 8117.44580078125 0.9
6325 369.124267578125 5257.81591796875 0.58
6326 369.126586914062 886075.9375 98.58
6327 452.164505004883 53825.01953125 5.99
6328 480.157821655273 18973.7768554688 2.11
6329 498.169242858887 898832.592529297 100
6330
6331 RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:NA 3166 RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:NA
6332 MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464 3167 MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464
6333 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086 3168 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086
6334 XCMS groupid (grpid): 843 3169 XCMS groupid (grpid): 843
6335 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0 3170 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.1
6336 PK$NUM_PEAK: 9 3171 PK$NUM_PEAK: 9
6337 PK$PEAK: m/z int. rel.int. 3172 PK$PEAK: m/z int. rel.int.
6338 110.034912109375 5403.05908203125 0.28 3173 110.034912109375 5403.05908203125 0.28
6339 118.086486816406 5748.27075195312 0.3 3174 118.086486816406 5748.27075195312 0.3
6340 119.035583496094 4770.26611328125 0.25 3175 119.035583496094 4770.26611328125 0.25
6343 185.164245605469 6015.66552734375 0.31 3178 185.164245605469 6015.66552734375 0.31
6344 188.177719116211 3627.47534179688 0.19 3179 188.177719116211 3627.47534179688 0.19
6345 231.170310974121 77430.171875 3.99 3180 231.170310974121 77430.171875 3.99
6346 473.909973144531 4030.2705078125 0.21 3181 473.909973144531 4030.2705078125 0.21
6347 3182
6348 RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:NA
6349 MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464
6350 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086
6351 XCMS groupid (grpid): 843
6352 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.11.0
6353 PK$NUM_PEAK: 9
6354 PK$PEAK: m/z int. rel.int.
6355 110.034912109375 5403.05908203125 0.28
6356 118.086486816406 5748.27075195312 0.3
6357 119.035583496094 4770.26611328125 0.25
6358 137.045799255371 1940576.6875 100
6359 143.80290222168 3752.88916015625 0.19
6360 185.164245605469 6015.66552734375 0.31
6361 188.177719116211 3627.47534179688 0.19
6362 231.170310974121 77430.171875 3.99
6363 473.909973144531 4030.2705078125 0.21
6364