Mercurial > repos > tomnl > mspurity_dimspredictpuritysingle

comparison test-data/createMSP_output_av_all.msp @ 0:fc9bb7e49a3a draft

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planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 2948ce35fa7fffe5a64711cb30be971031e79019-dirty
author tomnl
date Fri, 24 May 2019 09:02:25 -0400
parents
children 92dbd3a31caf
comparison
equal deleted inserted replaced
-1:000000000000 0:fc9bb7e49a3a
1 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA
2 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
3 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
4 XCMS groupid (grpid): 12
5 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
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_all' msPurity version:1.11.0
16 PK$NUM_PEAK: 2
17 PK$PEAK: m/z int. rel.int.
18 112.050884246826 502873.46875 100
19 126.53768157959 2499.31469726562 0.5
20
21 RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:NA
22 MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282
23 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
24 XCMS groupid (grpid): 14
25 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
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_all' msPurity version:1.11.0
36 PK$NUM_PEAK: 2
37 PK$PEAK: m/z int. rel.int.
38 112.999992370605 67035.0703125 0.63
39 113.03479385376 10613844.25 100
40
41 RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:NA
42 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099
43 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
44 XCMS groupid (grpid): 17
45 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
46 PK$NUM_PEAK: 3
47 PK$PEAK: m/z int. rel.int.
48 116.016609191895 4434.369140625 2.81
49 116.070896148682 157547.453125 100
50 116.107261657715 6152.61499023438 3.91
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_all' msPurity version:1.11.0
57 PK$NUM_PEAK: 3
58 PK$PEAK: m/z int. rel.int.
59 116.016609191895 4434.369140625 2.81
60 116.070896148682 157547.453125 100
61 116.107261657715 6152.61499023438 3.91
62
63 RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:NA
64 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179
65 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
66 XCMS groupid (grpid): 41
67 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
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_all' msPurity version:1.11.0
77 PK$NUM_PEAK: 1
78 PK$PEAK: m/z int. rel.int.
79 132.102035522461 338114.46875 100
80
81 RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:NA
82 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527
83 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
84 XCMS groupid (grpid): 47
85 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
86 PK$NUM_PEAK: 4
87 PK$PEAK: m/z int. rel.int.
88 110.035266876221 290341.673828125 4.45
89 112.050743103027 12029.1610107422 0.18
90 119.035442352295 200743.407226562 3.08
91 137.045837402344 6519742.5 100
92
93 RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:NA
94 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527
95 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
96 XCMS groupid (grpid): 47
97 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
98 PK$NUM_PEAK: 4
99 PK$PEAK: m/z int. rel.int.
100 110.035266876221 290341.673828125 4.45
101 112.050743103027 12029.1610107422 0.18
102 119.035442352295 200743.407226562 3.08
103 137.045837402344 6519742.5 100
104
105 RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:NA
106 MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982
107 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
108 XCMS groupid (grpid): 48
109 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
110 PK$NUM_PEAK: 2
111 PK$PEAK: m/z int. rel.int.
112 110.060352325439 34625.283203125 7.61
113 138.054901123047 455046.234375 100
114
115 RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:NA
116 MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982
117 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
118 XCMS groupid (grpid): 48
119 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
120 PK$NUM_PEAK: 2
121 PK$PEAK: m/z int. rel.int.
122 110.060352325439 34625.283203125 7.61
123 138.054901123047 455046.234375 100
124
125 RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:NA
126 MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006
127 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
128 XCMS groupid (grpid): 49
129 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
130 PK$NUM_PEAK: 8
131 PK$PEAK: m/z int. rel.int.
132 110.035133361816 4197.11962890625 0.87
133 111.032066345215 3606.22302246094 0.75
134 111.038753509521 22056.884765625 4.56
135 120.031585693359 3442.69409179688 0.71
136 120.038921356201 14920.083984375 3.08
137 131.267166137695 2650.74243164062 0.55
138 137.396865844727 3584.59228515625 0.74
139 138.050010681152 483746.53125 100
140
141 RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:NA
142 MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006
143 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
144 XCMS groupid (grpid): 49
145 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
146 PK$NUM_PEAK: 8
147 PK$PEAK: m/z int. rel.int.
148 110.035133361816 4197.11962890625 0.87
149 111.032066345215 3606.22302246094 0.75
150 111.038753509521 22056.884765625 4.56
151 120.031585693359 3442.69409179688 0.71
152 120.038921356201 14920.083984375 3.08
153 131.267166137695 2650.74243164062 0.55
154 137.396865844727 3584.59228515625 0.74
155 138.050010681152 483746.53125 100
156
157 RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:NA
158 MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286
159 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
160 XCMS groupid (grpid): 51
161 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
162 PK$NUM_PEAK: 4
163 PK$PEAK: m/z int. rel.int.
164 108.959754943848 2408.8056640625 0.05
165 114.089179992676 568595.515625 10.75
166 140.06812286377 5286829.375 100
167 143.032638549805 2735.88037109375 0.05
168
169 RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:NA
170 MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286
171 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
172 XCMS groupid (grpid): 51
173 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
174 PK$NUM_PEAK: 4
175 PK$PEAK: m/z int. rel.int.
176 108.959754943848 2408.8056640625 0.05
177 114.089179992676 568595.515625 10.75
178 140.06812286377 5286829.375 100
179 143.032638549805 2735.88037109375 0.05
180
181 RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:NA
182 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245
183 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
184 XCMS groupid (grpid): 62
185 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
186 PK$NUM_PEAK: 9
187 PK$PEAK: m/z int. rel.int.
188 100.021862030029 18680.7416992188 1.56
189 108.055770874023 9930.2236328125 0.83
190 118.06534576416 13944.4609375 1.17
191 128.070503234863 21271.6337890625 1.78
192 130.049789428711 3144.66137695312 0.26
193 130.086532592773 3415.60205078125 0.29
194 146.028373718262 7016.0517578125 0.59
195 146.059921264648 10817.2392578125 0.91
196 146.117546081543 1193844 100
197
198 RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:NA
199 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245
200 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
201 XCMS groupid (grpid): 62
202 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
203 PK$NUM_PEAK: 9
204 PK$PEAK: m/z int. rel.int.
205 100.021862030029 18680.7416992188 1.56
206 108.055770874023 9930.2236328125 0.83
207 118.06534576416 13944.4609375 1.17
208 128.070503234863 21271.6337890625 1.78
209 130.049789428711 3144.66137695312 0.26
210 130.086532592773 3415.60205078125 0.29
211 146.028373718262 7016.0517578125 0.59
212 146.059921264648 10817.2392578125 0.91
213 146.117546081543 1193844 100
214
215 RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:NA
216 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061
217 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
218 XCMS groupid (grpid): 63
219 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
220 PK$NUM_PEAK: 12
221 PK$PEAK: m/z int. rel.int.
222 101.071311950684 3386.74780273438 0.1
223 102.055267333984 4384.31787109375 0.13
224 103.054622650146 211069.8828125 6.36
225 119.049335479736 3319974.875 100
226 120.011459350586 3004.84851074219 0.09
227 129.070129394531 3654.64453125 0.11
228 130.050025939941 67427.23828125 2.03
229 130.086265563965 95351.70703125 2.87
230 147.043975830078 940372.3125 28.32
231 147.112724304199 9610.06469726562 0.29
232 160.075386047363 7738.67065429688 0.23
233 160.076179504395 3540.6630859375 0.11
234
235 RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:NA
236 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061
237 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
238 XCMS groupid (grpid): 63
239 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
240 PK$NUM_PEAK: 12
241 PK$PEAK: m/z int. rel.int.
242 101.071311950684 3386.74780273438 0.1
243 102.055267333984 4384.31787109375 0.13
244 103.054622650146 211069.8828125 6.36
245 119.049335479736 3319974.875 100
246 120.011459350586 3004.84851074219 0.09
247 129.070129394531 3654.64453125 0.11
248 130.050025939941 67427.23828125 2.03
249 130.086265563965 95351.70703125 2.87
250 147.043975830078 940372.3125 28.32
251 147.112724304199 9610.06469726562 0.29
252 160.075386047363 7738.67065429688 0.23
253 160.076179504395 3540.6630859375 0.11
254
255 RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:NA
256 MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669
257 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
258 XCMS groupid (grpid): 66
259 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
260 PK$NUM_PEAK: 19
261 PK$PEAK: m/z int. rel.int.
262 102.001239776611 494904.296875 28.13
263 102.037693023682 32286.736328125 1.84
264 102.055305480957 25863.833984375 1.47
265 102.902954101562 2297.19018554688 0.13
266 103.082748413086 2655.95483398438 0.15
267 120.011615753174 1759045.5 100
268 122.01634979248 2559.43994140625 0.15
269 130.050086975098 16121.740234375 0.92
270 130.086097717285 5192.6826171875 0.3
271 131.052658081055 3329.10791015625 0.19
272 131.053466796875 4939.97802734375 0.28
273 131.089218139648 4804.13818359375 0.27
274 131.089935302734 3828.04296875 0.22
275 133.019264221191 32773.8134765625 1.86
276 134.02668762207 3603.13940429688 0.2
277 134.027465820312 5199.03125 0.3
278 148.042625427246 1528721.5625 86.91
279 157.48600769043 2885.98486328125 0.16
280 160.701766967773 2493.13793945312 0.14
281
282 RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:NA
283 MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669
284 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
285 XCMS groupid (grpid): 66
286 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
287 PK$NUM_PEAK: 19
288 PK$PEAK: m/z int. rel.int.
289 102.001239776611 494904.296875 28.13
290 102.037693023682 32286.736328125 1.84
291 102.055305480957 25863.833984375 1.47
292 102.902954101562 2297.19018554688 0.13
293 103.082748413086 2655.95483398438 0.15
294 120.011615753174 1759045.5 100
295 122.01634979248 2559.43994140625 0.15
296 130.050086975098 16121.740234375 0.92
297 130.086097717285 5192.6826171875 0.3
298 131.052658081055 3329.10791015625 0.19
299 131.053466796875 4939.97802734375 0.28
300 131.089218139648 4804.13818359375 0.27
301 131.089935302734 3828.04296875 0.22
302 133.019264221191 32773.8134765625 1.86
303 134.02668762207 3603.13940429688 0.2
304 134.027465820312 5199.03125 0.3
305 148.042625427246 1528721.5625 86.91
306 157.48600769043 2885.98486328125 0.16
307 160.701766967773 2493.13793945312 0.14
308
309 RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:NA
310 MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704
311 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
312 XCMS groupid (grpid): 67
313 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
314 PK$NUM_PEAK: 25
315 PK$PEAK: m/z int. rel.int.
316 104.016593933105 35712.279296875 1.48
317 109.031856536865 23852.3662109375 0.99
318 110.097152709961 2624.76928710938 0.11
319 111.011154174805 2415346 100
320 112.343109130859 2894.3193359375 0.12
321 113.01549911499 5338.9716796875 0.22
322 115.005714416504 3792.97241210938 0.16
323 116.986122131348 54931.22265625 2.27
324 120.011371612549 254724.15625 10.55
325 121.015331268311 3790.49938964844 0.16
326 121.028656005859 78045.68359375 3.23
327 121.038391113281 5323.67114257812 0.22
328 121.065780639648 3160.08813476562 0.13
329 125.026542663574 18349.87890625 0.76
330 129.021514892578 76939.79296875 3.19
331 131.049354553223 7661.98791503906 0.32
332 132.047546386719 5366.337890625 0.22
333 134.026878356934 154087.6953125 6.38
334 134.996475219727 54266.62109375 2.25
335 136.622482299805 2669.64990234375 0.11
336 140.001815795898 5908.6142578125 0.24
337 149.026321411133 1661629.9375 68.79
338 152.037406921387 23825.5322265625 0.99
339 153.007194519043 11686.4731445312 0.48
340 158.012702941895 18203.15625 0.75
341
342 RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:NA
343 MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704
344 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
345 XCMS groupid (grpid): 67
346 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
347 PK$NUM_PEAK: 25
348 PK$PEAK: m/z int. rel.int.
349 104.016593933105 35712.279296875 1.48
350 109.031856536865 23852.3662109375 0.99
351 110.097152709961 2624.76928710938 0.11
352 111.011154174805 2415346 100
353 112.343109130859 2894.3193359375 0.12
354 113.01549911499 5338.9716796875 0.22
355 115.005714416504 3792.97241210938 0.16
356 116.986122131348 54931.22265625 2.27
357 120.011371612549 254724.15625 10.55
358 121.015331268311 3790.49938964844 0.16
359 121.028656005859 78045.68359375 3.23
360 121.038391113281 5323.67114257812 0.22
361 121.065780639648 3160.08813476562 0.13
362 125.026542663574 18349.87890625 0.76
363 129.021514892578 76939.79296875 3.19
364 131.049354553223 7661.98791503906 0.32
365 132.047546386719 5366.337890625 0.22
366 134.026878356934 154087.6953125 6.38
367 134.996475219727 54266.62109375 2.25
368 136.622482299805 2669.64990234375 0.11
369 140.001815795898 5908.6142578125 0.24
370 149.026321411133 1661629.9375 68.79
371 152.037406921387 23825.5322265625 0.99
372 153.007194519043 11686.4731445312 0.48
373 158.012702941895 18203.15625 0.75
374
375 RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:NA
376 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588
377 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
378 XCMS groupid (grpid): 68
379 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
380 PK$NUM_PEAK: 9
381 PK$PEAK: m/z int. rel.int.
382 102.055404663086 2102817.74414062 29.74
383 104.053256988525 7070166.28125 100
384 105.000953674316 163845.359375 2.32
385 105.037208557129 269623.984375 3.81
386 122.007400512695 14145.4965820312 0.2
387 133.031852722168 4773374.58984375 67.51
388 150.027221679688 17690.6416015625 0.25
389 150.038208007812 13696.380859375 0.19
390 150.058143615723 855957.834960938 12.11
391
392 RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:NA
393 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588
394 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
395 XCMS groupid (grpid): 68
396 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
397 PK$NUM_PEAK: 9
398 PK$PEAK: m/z int. rel.int.
399 102.055404663086 2102817.74414062 29.74
400 104.053256988525 7070166.28125 100
401 105.000953674316 163845.359375 2.32
402 105.037208557129 269623.984375 3.81
403 122.007400512695 14145.4965820312 0.2
404 133.031852722168 4773374.58984375 67.51
405 150.027221679688 17690.6416015625 0.25
406 150.038208007812 13696.380859375 0.19
407 150.058143615723 855957.834960938 12.11
408
409 RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:NA
410 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011
411 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
412 XCMS groupid (grpid): 72
413 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
414 PK$NUM_PEAK: 11
415 PK$PEAK: m/z int. rel.int.
416 107.085746765137 9505.548828125 0.42
417 108.019435882568 11101.5715332031 0.49
418 110.035232543945 821798 36.3
419 116.986114501953 5402.39453125 0.24
420 128.04557800293 186179.359375 8.22
421 134.996383666992 6738.5830078125 0.3
422 135.030151367188 10761.2744140625 0.48
423 136.01416015625 548141.125 24.21
424 153.04069519043 2264089.75 100
425 153.127258300781 12641.9697265625 0.56
426 154.024642944336 1115687.625 49.28
427
428 RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:NA
429 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011
430 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
431 XCMS groupid (grpid): 72
432 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
433 PK$NUM_PEAK: 11
434 PK$PEAK: m/z int. rel.int.
435 107.085746765137 9505.548828125 0.42
436 108.019435882568 11101.5715332031 0.49
437 110.035232543945 821798 36.3
438 116.986114501953 5402.39453125 0.24
439 128.04557800293 186179.359375 8.22
440 134.996383666992 6738.5830078125 0.3
441 135.030151367188 10761.2744140625 0.48
442 136.01416015625 548141.125 24.21
443 153.04069519043 2264089.75 100
444 153.127258300781 12641.9697265625 0.56
445 154.024642944336 1115687.625 49.28
446
447 RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:NA
448 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314
449 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
450 XCMS groupid (grpid): 75
451 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
452 PK$NUM_PEAK: 4
453 PK$PEAK: m/z int. rel.int.
454 110.071617126465 233920.765625 49.26
455 111.068431854248 75318.78125 15.86
456 111.075000762939 474849.578125 100
457 157.080718994141 80493.08203125 16.95
458
459 RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:NA
460 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314
461 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
462 XCMS groupid (grpid): 75
463 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
464 PK$NUM_PEAK: 4
465 PK$PEAK: m/z int. rel.int.
466 110.071617126465 233920.765625 49.26
467 111.068431854248 75318.78125 15.86
468 111.075000762939 474849.578125 100
469 157.080718994141 80493.08203125 16.95
470
471 RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:NA
472 MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484
473 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
474 XCMS groupid (grpid): 77
475 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
476 PK$NUM_PEAK: 16
477 PK$PEAK: m/z int. rel.int.
478 102.091789245605 36397.75 12.2
479 107.244758605957 2121.91967773438 0.71
480 110.071487426758 4605.98937988281 1.54
481 112.079177856445 4014.5673828125 1.35
482 112.087253570557 135874.2734375 45.55
483 113.071388244629 4898.7001953125 1.64
484 115.08674621582 2881.50634765625 0.97
485 116.070934295654 40194.537109375 13.47
486 131.929992675781 2230.50756835938 0.75
487 141.065773010254 8455.18334960938 2.83
488 154.506774902344 2119.57861328125 0.71
489 158.092407226562 298314.3125 100
490 158.153930664062 75786.8203125 25.41
491 158.583435058594 2426.4375 0.81
492 159.07698059082 3112.70642089844 1.04
493 159.090621948242 2369.67138671875 0.79
494
495 RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:NA
496 MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484
497 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
498 XCMS groupid (grpid): 77
499 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
500 PK$NUM_PEAK: 16
501 PK$PEAK: m/z int. rel.int.
502 102.091789245605 36397.75 12.2
503 107.244758605957 2121.91967773438 0.71
504 110.071487426758 4605.98937988281 1.54
505 112.079177856445 4014.5673828125 1.35
506 112.087253570557 135874.2734375 45.55
507 113.071388244629 4898.7001953125 1.64
508 115.08674621582 2881.50634765625 0.97
509 116.070934295654 40194.537109375 13.47
510 131.929992675781 2230.50756835938 0.75
511 141.065773010254 8455.18334960938 2.83
512 154.506774902344 2119.57861328125 0.71
513 158.092407226562 298314.3125 100
514 158.153930664062 75786.8203125 25.41
515 158.583435058594 2426.4375 0.81
516 159.07698059082 3112.70642089844 1.04
517 159.090621948242 2369.67138671875 0.79
518
519 RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:NA
520 MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987
521 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702
522 XCMS groupid (grpid): 88
523 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
524 PK$NUM_PEAK: 4
525 PK$PEAK: m/z int. rel.int.
526 113.554153442383 2184.888671875 0.2
527 140.266235351562 2726.23486328125 0.25
528 164.930236816406 1078114.4375 100
529 165.09033203125 2780.28442382812 0.26
530
531 RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:NA
532 MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987
533 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702
534 XCMS groupid (grpid): 88
535 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
536 PK$NUM_PEAK: 4
537 PK$PEAK: m/z int. rel.int.
538 113.554153442383 2184.888671875 0.2
539 140.266235351562 2726.23486328125 0.25
540 164.930236816406 1078114.4375 100
541 165.09033203125 2780.28442382812 0.26
542
543 RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:NA
544 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227
545 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
546 XCMS groupid (grpid): 89
547 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
548 PK$NUM_PEAK: 11
549 PK$PEAK: m/z int. rel.int.
550 103.054641723633 223038.375 4.22
551 105.04483795166 33739.1015625 0.64
552 107.049537658691 8096.30053710938 0.15
553 109.065132141113 162532.046875 3.07
554 119.049369812012 2385580.5 45.13
555 121.064964294434 132913.046875 2.51
556 123.04419708252 5286076.5 100
557 137.0595703125 109032.796875 2.06
558 147.043975830078 1008241.625 19.07
559 164.0703125 23256.6977539062 0.44
560 165.054550170898 263223.46875 4.98
561
562 RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:NA
563 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227
564 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
565 XCMS groupid (grpid): 89
566 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
567 PK$NUM_PEAK: 11
568 PK$PEAK: m/z int. rel.int.
569 103.054641723633 223038.375 4.22
570 105.04483795166 33739.1015625 0.64
571 107.049537658691 8096.30053710938 0.15
572 109.065132141113 162532.046875 3.07
573 119.049369812012 2385580.5 45.13
574 121.064964294434 132913.046875 2.51
575 123.04419708252 5286076.5 100
576 137.0595703125 109032.796875 2.06
577 147.043975830078 1008241.625 19.07
578 164.0703125 23256.6977539062 0.44
579 165.054550170898 263223.46875 4.98
580
581 RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:NA
582 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268
583 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
584 XCMS groupid (grpid): 97
585 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
586 PK$NUM_PEAK: 10
587 PK$PEAK: m/z int. rel.int.
588 107.060688018799 14660.7255859375 0.26
589 109.076351165771 923208.21875 16.61
590 124.087059020996 5558419.25 100
591 125.071048736572 100519.60546875 1.81
592 126.102546691895 26511.75390625 0.48
593 152.082061767578 7487.27587890625 0.13
594 153.064727783203 5492.046875 0.1
595 153.06559753418 15973.048828125 0.29
596 153.074935913086 12192.38671875 0.22
597 170.092346191406 1250927.875 22.51
598
599 RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:NA
600 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268
601 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
602 XCMS groupid (grpid): 97
603 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
604 PK$NUM_PEAK: 10
605 PK$PEAK: m/z int. rel.int.
606 107.060688018799 14660.7255859375 0.26
607 109.076351165771 923208.21875 16.61
608 124.087059020996 5558419.25 100
609 125.071048736572 100519.60546875 1.81
610 126.102546691895 26511.75390625 0.48
611 152.082061767578 7487.27587890625 0.13
612 153.064727783203 5492.046875 0.1
613 153.06559753418 15973.048828125 0.29
614 153.074935913086 12192.38671875 0.22
615 170.092346191406 1250927.875 22.51
616
617 RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:NA
618 MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919
619 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
620 XCMS groupid (grpid): 106
621 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
622 PK$NUM_PEAK: 11
623 PK$PEAK: m/z int. rel.int.
624 105.042713165283 16808.7358398438 1.11
625 119.994201660156 3506.71118164062 0.23
626 132.053298950195 6451.77587890625 0.43
627 133.037307739258 324738.65625 21.5
628 134.069061279297 18188.61328125 1.2
629 139.946014404297 3551.38818359375 0.24
630 160.047637939453 14908.2802734375 0.99
631 160.048583984375 23262.9453125 1.54
632 161.032402038574 5563.55102539062 0.37
633 178.058639526367 1510599.6875 100
634 182.990447998047 3695.43188476562 0.24
635
636 RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:NA
637 MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919
638 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
639 XCMS groupid (grpid): 106
640 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
641 PK$NUM_PEAK: 11
642 PK$PEAK: m/z int. rel.int.
643 105.042713165283 16808.7358398438 1.11
644 119.994201660156 3506.71118164062 0.23
645 132.053298950195 6451.77587890625 0.43
646 133.037307739258 324738.65625 21.5
647 134.069061279297 18188.61328125 1.2
648 139.946014404297 3551.38818359375 0.24
649 160.047637939453 14908.2802734375 0.99
650 160.048583984375 23262.9453125 1.54
651 161.032402038574 5563.55102539062 0.37
652 178.058639526367 1510599.6875 100
653 182.990447998047 3695.43188476562 0.24
654
655 RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:NA
656 MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609
657 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
658 XCMS groupid (grpid): 114
659 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
660 PK$NUM_PEAK: 12
661 PK$PEAK: m/z int. rel.int.
662 103.054626464844 90547.6875 1.36
663 107.049423217773 74543.10546875 1.12
664 109.065078735352 77452.88671875 1.17
665 118.065284729004 85867.380859375 1.29
666 119.049385070801 2422319.75 36.47
667 121.064929962158 103105.48046875 1.55
668 123.044235229492 4009931.625 60.37
669 136.075675964355 6642431.25 100
670 137.059692382812 46709.8984375 0.7
671 147.043960571289 1402341.625 21.11
672 165.054588317871 2636735 39.7
673 182.081047058105 262947.3671875 3.96
674
675 RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:NA
676 MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609
677 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
678 XCMS groupid (grpid): 114
679 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
680 PK$NUM_PEAK: 12
681 PK$PEAK: m/z int. rel.int.
682 103.054626464844 90547.6875 1.36
683 107.049423217773 74543.10546875 1.12
684 109.065078735352 77452.88671875 1.17
685 118.065284729004 85867.380859375 1.29
686 119.049385070801 2422319.75 36.47
687 121.064929962158 103105.48046875 1.55
688 123.044235229492 4009931.625 60.37
689 136.075675964355 6642431.25 100
690 137.059692382812 46709.8984375 0.7
691 147.043960571289 1402341.625 21.11
692 165.054588317871 2636735 39.7
693 182.081047058105 262947.3671875 3.96
694
695 RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:NA
696 MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215
697 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
698 XCMS groupid (grpid): 127
699 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
700 PK$NUM_PEAK: 17
701 PK$PEAK: m/z int. rel.int.
702 115.086891174316 12369.7568359375 8.02
703 116.070854187012 90257.0703125 58.5
704 118.086570739746 154277.84765625 100
705 129.102462768555 14589.509765625 9.46
706 130.086441040039 16181.8889160156 10.49
707 133.097732543945 11934.60546875 7.74
708 143.117973327637 42723.603515625 27.69
709 144.113090515137 38923.36328125 25.23
710 158.09294128418 10558.861328125 6.84
711 172.108360290527 9562.09716796875 6.2
712 183.845306396484 3709.67822265625 2.4
713 189.122100830078 29789.7734375 19.31
714 189.123382568359 82376.6484375 53.39
715 189.135848999023 52375.484375 33.95
716 189.136917114258 98533.8515625 63.87
717 189.159866333008 3757.07299804688 2.44
718 207.453216552734 2729.31713867188 1.77
719
720 RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:NA
721 MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215
722 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
723 XCMS groupid (grpid): 127
724 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
725 PK$NUM_PEAK: 17
726 PK$PEAK: m/z int. rel.int.
727 115.086891174316 12369.7568359375 8.02
728 116.070854187012 90257.0703125 58.5
729 118.086570739746 154277.84765625 100
730 129.102462768555 14589.509765625 9.46
731 130.086441040039 16181.8889160156 10.49
732 133.097732543945 11934.60546875 7.74
733 143.117973327637 42723.603515625 27.69
734 144.113090515137 38923.36328125 25.23
735 158.09294128418 10558.861328125 6.84
736 172.108360290527 9562.09716796875 6.2
737 183.845306396484 3709.67822265625 2.4
738 189.122100830078 29789.7734375 19.31
739 189.123382568359 82376.6484375 53.39
740 189.135848999023 52375.484375 33.95
741 189.136917114258 98533.8515625 63.87
742 189.159866333008 3757.07299804688 2.44
743 207.453216552734 2729.31713867188 1.77
744
745 RECORD_TITLE: MZ:191.0419 | RT:41.7 | grpid:131 | file:NA
746 MS$FOCUSED_ION: PRECURSOR_M/Z 191.041908724489
747 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
748 XCMS groupid (grpid): 131
749 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
750 PK$NUM_PEAK: 11
751 PK$PEAK: m/z int. rel.int.
752 102.055397033691 6061.30029296875 0.19
753 111.853385925293 4386.8701171875 0.14
754 115.874839782715 4441.072265625 0.14
755 116.986557006836 4422.6650390625 0.14
756 120.003273010254 7490.83056640625 0.23
757 120.065788269043 36437.609375 1.13
758 130.024032592773 6415.89990234375 0.2
759 133.80451965332 5088.212890625 0.16
760 173.029708862305 610622 18.98
761 191.040267944336 3217774.75 100
762 191.076446533203 999525 31.06
763
764 RECORD_TITLE: MZ:191.0419 | RT:41.7 | grpid:131 | file:NA
765 MS$FOCUSED_ION: PRECURSOR_M/Z 191.041908724489
766 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
767 XCMS groupid (grpid): 131
768 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
769 PK$NUM_PEAK: 11
770 PK$PEAK: m/z int. rel.int.
771 102.055397033691 6061.30029296875 0.19
772 111.853385925293 4386.8701171875 0.14
773 115.874839782715 4441.072265625 0.14
774 116.986557006836 4422.6650390625 0.14
775 120.003273010254 7490.83056640625 0.23
776 120.065788269043 36437.609375 1.13
777 130.024032592773 6415.89990234375 0.2
778 133.80451965332 5088.212890625 0.16
779 173.029708862305 610622 18.98
780 191.040267944336 3217774.75 100
781 191.076446533203 999525 31.06
782
783 RECORD_TITLE: MZ:192.07 | RT:121.8 | grpid:134 | file:NA
784 MS$FOCUSED_ION: PRECURSOR_M/Z 192.070004316993
785 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
786 XCMS groupid (grpid): 134
787 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
788 PK$NUM_PEAK: 9
789 PK$PEAK: m/z int. rel.int.
790 102.055397033691 3442.68041992188 4.92
791 104.053359985352 70038.1953125 100
792 133.031921386719 29066.0625 41.5
793 144.065444946289 54286.5 77.51
794 146.063888549805 4671.99365234375 6.67
795 150.05842590332 24492.08984375 34.97
796 171.473907470703 2700.43920898438 3.86
797 181.562118530273 2402.322265625 3.43
798 193.007995605469 2239.99389648438 3.2
799
800 RECORD_TITLE: MZ:192.07 | RT:121.8 | grpid:134 | file:NA
801 MS$FOCUSED_ION: PRECURSOR_M/Z 192.070004316993
802 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
803 XCMS groupid (grpid): 134
804 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
805 PK$NUM_PEAK: 9
806 PK$PEAK: m/z int. rel.int.
807 102.055397033691 3442.68041992188 4.92
808 104.053359985352 70038.1953125 100
809 133.031921386719 29066.0625 41.5
810 144.065444946289 54286.5 77.51
811 146.063888549805 4671.99365234375 6.67
812 150.05842590332 24492.08984375 34.97
813 171.473907470703 2700.43920898438 3.86
814 181.562118530273 2402.322265625 3.43
815 193.007995605469 2239.99389648438 3.2
816
817 RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:NA
818 MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316
819 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
820 XCMS groupid (grpid): 136
821 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
822 PK$NUM_PEAK: 7
823 PK$PEAK: m/z int. rel.int.
824 103.315864562988 2078.95581054688 57.1
825 125.504974365234 2372.77172851562 65.17
826 141.887588500977 2384.751953125 65.5
827 146.027267456055 2972.51196289062 81.64
828 158.080490112305 2836.72119140625 77.91
829 158.081451416016 3618.328125 99.38
830 194.03254699707 3640.81140136719 100
831
832 RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:NA
833 MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316
834 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
835 XCMS groupid (grpid): 136
836 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
837 PK$NUM_PEAK: 7
838 PK$PEAK: m/z int. rel.int.
839 103.315864562988 2078.95581054688 57.1
840 125.504974365234 2372.77172851562 65.17
841 141.887588500977 2384.751953125 65.5
842 146.027267456055 2972.51196289062 81.64
843 158.080490112305 2836.72119140625 77.91
844 158.081451416016 3618.328125 99.38
845 194.03254699707 3640.81140136719 100
846
847 RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:NA
848 MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676
849 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
850 XCMS groupid (grpid): 143
851 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
852 PK$NUM_PEAK: 16
853 PK$PEAK: m/z int. rel.int.
854 112.010238647461 2995.43188476562 0.14
855 117.042625427246 5699.3125 0.28
856 117.987670898438 69695.6328125 3.37
857 123.095741271973 2928.32397460938 0.14
858 127.032516479492 12711.5666503906 0.62
859 132.053337097168 38099.525390625 1.84
860 140.045013427734 2847.90087890625 0.14
861 140.994979858398 36973.73828125 1.79
862 142.598937988281 2839.74487304688 0.14
863 146.361755371094 2998.41796875 0.15
864 154.03507232666 12881.8227539062 0.62
865 155.018844604492 3944.63305664062 0.19
866 182.029487609863 5125.34423828125 0.25
867 183.013626098633 4026.23034667969 0.19
868 200.040573120117 2066456.25 100
869 207.421112060547 3210.24487304688 0.16
870
871 RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:NA
872 MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676
873 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
874 XCMS groupid (grpid): 143
875 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
876 PK$NUM_PEAK: 16
877 PK$PEAK: m/z int. rel.int.
878 112.010238647461 2995.43188476562 0.14
879 117.042625427246 5699.3125 0.28
880 117.987670898438 69695.6328125 3.37
881 123.095741271973 2928.32397460938 0.14
882 127.032516479492 12711.5666503906 0.62
883 132.053337097168 38099.525390625 1.84
884 140.045013427734 2847.90087890625 0.14
885 140.994979858398 36973.73828125 1.79
886 142.598937988281 2839.74487304688 0.14
887 146.361755371094 2998.41796875 0.15
888 154.03507232666 12881.8227539062 0.62
889 155.018844604492 3944.63305664062 0.19
890 182.029487609863 5125.34423828125 0.25
891 183.013626098633 4026.23034667969 0.19
892 200.040573120117 2066456.25 100
893 207.421112060547 3210.24487304688 0.16
894
895 RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:NA
896 MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186
897 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432
898 XCMS groupid (grpid): 150
899 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
900 PK$NUM_PEAK: 5
901 PK$PEAK: m/z int. rel.int.
902 116.071044921875 14099.0009765625 4.1
903 132.101974487305 343618 100
904 157.133575439453 56453.6533203125 16.43
905 161.096313476562 8885.09887695312 2.59
906 203.152633666992 15789.306640625 4.6
907
908 RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:NA
909 MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186
910 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432
911 XCMS groupid (grpid): 150
912 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
913 PK$NUM_PEAK: 5
914 PK$PEAK: m/z int. rel.int.
915 116.071044921875 14099.0009765625 4.1
916 132.101974487305 343618 100
917 157.133575439453 56453.6533203125 16.43
918 161.096313476562 8885.09887695312 2.59
919 203.152633666992 15789.306640625 4.6
920
921 RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:NA
922 MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641
923 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382
924 XCMS groupid (grpid): 152
925 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
926 PK$NUM_PEAK: 8
927 PK$PEAK: m/z int. rel.int.
928 103.039379119873 13124.6179199219 2.13
929 117.074264526367 58102.080078125 9.42
930 126.055145263672 55148.140625 8.94
931 138.054885864258 67726.322265625 10.98
932 144.065483093262 24073.7080078125 3.9
933 144.101837158203 81904.890625 13.28
934 145.049514770508 242301.34375 39.28
935 204.122970581055 616905.6875 100
936
937 RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:NA
938 MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641
939 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382
940 XCMS groupid (grpid): 152
941 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
942 PK$NUM_PEAK: 8
943 PK$PEAK: m/z int. rel.int.
944 103.039379119873 13124.6179199219 2.13
945 117.074264526367 58102.080078125 9.42
946 126.055145263672 55148.140625 8.94
947 138.054885864258 67726.322265625 10.98
948 144.065483093262 24073.7080078125 3.9
949 144.101837158203 81904.890625 13.28
950 145.049514770508 242301.34375 39.28
951 204.122970581055 616905.6875 100
952
953 RECORD_TITLE: MZ:207.016 | RT:41.8 | grpid:158 | file:NA
954 MS$FOCUSED_ION: PRECURSOR_M/Z 207.015970241864
955 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645
956 XCMS groupid (grpid): 158
957 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
958 PK$NUM_PEAK: 19
959 PK$PEAK: m/z int. rel.int.
960 102.055213928223 14664.9248046875 10.68
961 104.992233276367 2625.12451171875 1.91
962 120.00316619873 3167.53002929688 2.31
963 120.065727233887 39810.953125 28.98
964 125.714157104492 2278.95581054688 1.66
965 125.770439147949 2413.32568359375 1.76
966 130.049896240234 9405.2138671875 6.85
967 145.133407592773 2169.822265625 1.58
968 146.981994628906 18833.076171875 13.71
969 147.985076904297 12737.52734375 9.27
970 149.018768310547 3681.16088867188 2.68
971 169.94026184082 2372.8515625 1.73
972 177.024551391602 9060.5927734375 6.6
973 189.087188720703 11364.271484375 8.27
974 207.014282226562 137352.125 100
975 207.034118652344 5699.5263671875 4.15
976 207.052230834961 15843.6455078125 11.54
977 207.098617553711 2919.48852539062 2.13
978 207.174377441406 3961.92211914062 2.88
979
980 RECORD_TITLE: MZ:207.016 | RT:41.8 | grpid:158 | file:NA
981 MS$FOCUSED_ION: PRECURSOR_M/Z 207.015970241864
982 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645
983 XCMS groupid (grpid): 158
984 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
985 PK$NUM_PEAK: 19
986 PK$PEAK: m/z int. rel.int.
987 102.055213928223 14664.9248046875 10.68
988 104.992233276367 2625.12451171875 1.91
989 120.00316619873 3167.53002929688 2.31
990 120.065727233887 39810.953125 28.98
991 125.714157104492 2278.95581054688 1.66
992 125.770439147949 2413.32568359375 1.76
993 130.049896240234 9405.2138671875 6.85
994 145.133407592773 2169.822265625 1.58
995 146.981994628906 18833.076171875 13.71
996 147.985076904297 12737.52734375 9.27
997 149.018768310547 3681.16088867188 2.68
998 169.94026184082 2372.8515625 1.73
999 177.024551391602 9060.5927734375 6.6
1000 189.087188720703 11364.271484375 8.27
1001 207.014282226562 137352.125 100
1002 207.034118652344 5699.5263671875 4.15
1003 207.052230834961 15843.6455078125 11.54
1004 207.098617553711 2919.48852539062 2.13
1005 207.174377441406 3961.92211914062 2.88
1006
1007 RECORD_TITLE: MZ:214.0624 | RT:55.4 | grpid:172 | file:NA
1008 MS$FOCUSED_ION: PRECURSOR_M/Z 214.06240374159
1009 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188
1010 XCMS groupid (grpid): 172
1011 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1012 PK$NUM_PEAK: 14
1013 PK$PEAK: m/z int. rel.int.
1014 100.022003173828 18210.814453125 0.48
1015 112.021865844727 105520.359375 2.8
1016 112.029098510742 4534.3564453125 0.12
1017 127.032608032227 3771385.25 100
1018 129.048873901367 9994.1298828125 0.26
1019 137.094848632812 40517.13671875 1.07
1020 139.032440185547 14027.0390625 0.37
1021 141.000549316406 32761.166015625 0.87
1022 141.048263549805 10484.16796875 0.28
1023 158.02702331543 16497.7265625 0.44
1024 170.074661254883 55442.0390625 1.47
1025 197.064270019531 5371.8564453125 0.14
1026 197.093124389648 3679.029296875 0.1
1027 214.064468383789 307880.84375 8.16
1028
1029 RECORD_TITLE: MZ:214.0624 | RT:55.4 | grpid:172 | file:NA
1030 MS$FOCUSED_ION: PRECURSOR_M/Z 214.06240374159
1031 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188
1032 XCMS groupid (grpid): 172
1033 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1034 PK$NUM_PEAK: 14
1035 PK$PEAK: m/z int. rel.int.
1036 100.022003173828 18210.814453125 0.48
1037 112.021865844727 105520.359375 2.8
1038 112.029098510742 4534.3564453125 0.12
1039 127.032608032227 3771385.25 100
1040 129.048873901367 9994.1298828125 0.26
1041 137.094848632812 40517.13671875 1.07
1042 139.032440185547 14027.0390625 0.37
1043 141.000549316406 32761.166015625 0.87
1044 141.048263549805 10484.16796875 0.28
1045 158.02702331543 16497.7265625 0.44
1046 170.074661254883 55442.0390625 1.47
1047 197.064270019531 5371.8564453125 0.14
1048 197.093124389648 3679.029296875 0.1
1049 214.064468383789 307880.84375 8.16
1050
1051 RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:NA
1052 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909
1053 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
1054 XCMS groupid (grpid): 180
1055 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1056 PK$NUM_PEAK: 1
1057 PK$PEAK: m/z int. rel.int.
1058 218.138656616211 253796.811523438 100
1059
1060 RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:NA
1061 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909
1062 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
1063 XCMS groupid (grpid): 180
1064 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1065 PK$NUM_PEAK: 1
1066 PK$PEAK: m/z int. rel.int.
1067 218.138656616211 253796.811523438 100
1068
1069 RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:NA
1070 MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256
1071 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
1072 XCMS groupid (grpid): 182
1073 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1074 PK$NUM_PEAK: 23
1075 PK$PEAK: m/z int. rel.int.
1076 105.063270568848 4203.001953125 0.19
1077 110.096893310547 4522.54443359375 0.21
1078 112.11270904541 5338.60205078125 0.24
1079 116.986259460449 5649.759765625 0.26
1080 117.065921783447 4423.58276367188 0.2
1081 119.085418701172 4587.7412109375 0.21
1082 121.101333618164 5698.80517578125 0.26
1083 126.091411590576 18157.0063476562 0.83
1084 128.10718536377 111406.86328125 5.09
1085 132.101951599121 2189822.5 100
1086 133.101219177246 5414.54345703125 0.25
1087 155.117767333984 24587.1943359375 1.12
1088 161.132385253906 6279.27978515625 0.29
1089 172.096343994141 31113.580078125 1.42
1090 172.097229003906 28655.04296875 1.31
1091 173.12841796875 984785.375 44.97
1092 180.904510498047 3674.49365234375 0.17
1093 201.123176574707 136627.3984375 6.24
1094 202.754135131836 3789.76586914062 0.17
1095 203.142929077148 100537.1796875 4.59
1096 219.133995056152 205882.671875 9.4
1097 219.17414855957 312209.53125 14.26
1098 222.249847412109 3721.74389648438 0.17
1099
1100 RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:NA
1101 MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256
1102 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
1103 XCMS groupid (grpid): 182
1104 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1105 PK$NUM_PEAK: 23
1106 PK$PEAK: m/z int. rel.int.
1107 105.063270568848 4203.001953125 0.19
1108 110.096893310547 4522.54443359375 0.21
1109 112.11270904541 5338.60205078125 0.24
1110 116.986259460449 5649.759765625 0.26
1111 117.065921783447 4423.58276367188 0.2
1112 119.085418701172 4587.7412109375 0.21
1113 121.101333618164 5698.80517578125 0.26
1114 126.091411590576 18157.0063476562 0.83
1115 128.10718536377 111406.86328125 5.09
1116 132.101951599121 2189822.5 100
1117 133.101219177246 5414.54345703125 0.25
1118 155.117767333984 24587.1943359375 1.12
1119 161.132385253906 6279.27978515625 0.29
1120 172.096343994141 31113.580078125 1.42
1121 172.097229003906 28655.04296875 1.31
1122 173.12841796875 984785.375 44.97
1123 180.904510498047 3674.49365234375 0.17
1124 201.123176574707 136627.3984375 6.24
1125 202.754135131836 3789.76586914062 0.17
1126 203.142929077148 100537.1796875 4.59
1127 219.133995056152 205882.671875 9.4
1128 219.17414855957 312209.53125 14.26
1129 222.249847412109 3721.74389648438 0.17
1130
1131 RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:NA
1132 MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597
1133 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273
1134 XCMS groupid (grpid): 199
1135 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1136 PK$NUM_PEAK: 26
1137 PK$PEAK: m/z int. rel.int.
1138 109.063594818115 4099.17810058594 0.09
1139 110.071586608887 4586480.375 100
1140 111.055381774902 18864.41796875 0.41
1141 112.08727645874 31349.716796875 0.68
1142 116.070880889893 101813.242431641 2.22
1143 122.071449279785 664034.8125 14.48
1144 124.086784362793 4749.31494140625 0.1
1145 128.031921386719 62183.078125 1.36
1146 136.086959838867 35043.9541015625 0.76
1147 138.06615447998 42256.64453125 0.92
1148 146.071044921875 82355.41015625 1.8
1149 148.086982727051 6629.76416015625 0.14
1150 152.08179473877 235479.046875 5.13
1151 156.076751708984 1840110.9375 40.12
1152 164.081802368164 586130.234375 12.78
1153 166.09748840332 7788.17895507812 0.17
1154 180.076683044434 166536.2109375 3.63
1155 181.1083984375 398499.609375 8.69
1156 185.092224121094 28311.791015625 0.62
1157 192.076904296875 107753.48046875 2.35
1158 198.087097167969 63362.185546875 1.38
1159 209.103118896484 71219.1015625 1.55
1160 209.104988098145 47095.048828125 1.03
1161 210.087188720703 797584.71875 17.39
1162 227.113609313965 227937.2578125 4.97
1163 227.117202758789 127066.21484375 2.77
1164
1165 RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:NA
1166 MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597
1167 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273
1168 XCMS groupid (grpid): 199
1169 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1170 PK$NUM_PEAK: 26
1171 PK$PEAK: m/z int. rel.int.
1172 109.063594818115 4099.17810058594 0.09
1173 110.071586608887 4586480.375 100
1174 111.055381774902 18864.41796875 0.41
1175 112.08727645874 31349.716796875 0.68
1176 116.070880889893 101813.242431641 2.22
1177 122.071449279785 664034.8125 14.48
1178 124.086784362793 4749.31494140625 0.1
1179 128.031921386719 62183.078125 1.36
1180 136.086959838867 35043.9541015625 0.76
1181 138.06615447998 42256.64453125 0.92
1182 146.071044921875 82355.41015625 1.8
1183 148.086982727051 6629.76416015625 0.14
1184 152.08179473877 235479.046875 5.13
1185 156.076751708984 1840110.9375 40.12
1186 164.081802368164 586130.234375 12.78
1187 166.09748840332 7788.17895507812 0.17
1188 180.076683044434 166536.2109375 3.63
1189 181.1083984375 398499.609375 8.69
1190 185.092224121094 28311.791015625 0.62
1191 192.076904296875 107753.48046875 2.35
1192 198.087097167969 63362.185546875 1.38
1193 209.103118896484 71219.1015625 1.55
1194 209.104988098145 47095.048828125 1.03
1195 210.087188720703 797584.71875 17.39
1196 227.113609313965 227937.2578125 4.97
1197 227.117202758789 127066.21484375 2.77
1198
1199 RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:NA
1200 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191
1201 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
1202 XCMS groupid (grpid): 205
1203 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1204 PK$NUM_PEAK: 11
1205 PK$PEAK: m/z int. rel.int.
1206 114.055229187012 60647.390625 5.43
1207 114.09167098999 29566.265625 2.65
1208 116.070781707764 20710.4228515625 1.85
1209 118.086490631104 98936.8671875 8.86
1210 124.075782775879 78477.671875 7.03
1211 126.091487884521 17345.4731445312 1.55
1212 138.091117858887 16997.80859375 1.52
1213 142.086242675781 627497.8125 56.2
1214 170.081008911133 41052.947265625 3.68
1215 183.11270904541 120098.7890625 10.76
1216 229.154571533203 1116581.9453125 100
1217
1218 RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:NA
1219 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191
1220 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
1221 XCMS groupid (grpid): 205
1222 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1223 PK$NUM_PEAK: 11
1224 PK$PEAK: m/z int. rel.int.
1225 114.055229187012 60647.390625 5.43
1226 114.09167098999 29566.265625 2.65
1227 116.070781707764 20710.4228515625 1.85
1228 118.086490631104 98936.8671875 8.86
1229 124.075782775879 78477.671875 7.03
1230 126.091487884521 17345.4731445312 1.55
1231 138.091117858887 16997.80859375 1.52
1232 142.086242675781 627497.8125 56.2
1233 170.081008911133 41052.947265625 3.68
1234 183.11270904541 120098.7890625 10.76
1235 229.154571533203 1116581.9453125 100
1236
1237 RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:NA
1238 MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093
1239 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434
1240 XCMS groupid (grpid): 206
1241 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1242 PK$NUM_PEAK: 4
1243 PK$PEAK: m/z int. rel.int.
1244 144.102348327637 9560.11743164062 14.77
1245 166.047752380371 12590.408203125 19.46
1246 171.065002441406 47139.09375 72.85
1247 230.138198852539 64708.8984375 100
1248
1249 RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:NA
1250 MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093
1251 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434
1252 XCMS groupid (grpid): 206
1253 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1254 PK$NUM_PEAK: 4
1255 PK$PEAK: m/z int. rel.int.
1256 144.102348327637 9560.11743164062 14.77
1257 166.047752380371 12590.408203125 19.46
1258 171.065002441406 47139.09375 72.85
1259 230.138198852539 64708.8984375 100
1260
1261 RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:NA
1262 MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829
1263 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
1264 XCMS groupid (grpid): 209
1265 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1266 PK$NUM_PEAK: 10
1267 PK$PEAK: m/z int. rel.int.
1268 111.466903686523 3197.19702148438 12.37
1269 116.07112121582 3271.9736328125 12.66
1270 116.427024841309 2544.30590820312 9.85
1271 118.086345672607 25840.970703125 100
1272 132.357925415039 2541.77392578125 9.84
1273 134.190277099609 2779.22607421875 10.76
1274 179.655456542969 2593.84716796875 10.04
1275 185.16487121582 8175.68310546875 31.64
1276 231.170913696289 13019.9536132812 50.38
1277 242.216293334961 3109.39599609375 12.03
1278
1279 RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:NA
1280 MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829
1281 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
1282 XCMS groupid (grpid): 209
1283 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1284 PK$NUM_PEAK: 10
1285 PK$PEAK: m/z int. rel.int.
1286 111.466903686523 3197.19702148438 12.37
1287 116.07112121582 3271.9736328125 12.66
1288 116.427024841309 2544.30590820312 9.85
1289 118.086345672607 25840.970703125 100
1290 132.357925415039 2541.77392578125 9.84
1291 134.190277099609 2779.22607421875 10.76
1292 179.655456542969 2593.84716796875 10.04
1293 185.16487121582 8175.68310546875 31.64
1294 231.170913696289 13019.9536132812 50.38
1295 242.216293334961 3109.39599609375 12.03
1296
1297 RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:NA
1298 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464
1299 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
1300 XCMS groupid (grpid): 214
1301 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1302 PK$NUM_PEAK: 8
1303 PK$PEAK: m/z int. rel.int.
1304 102.055374145508 51696.87890625 22.8
1305 120.065715789795 226702.9609375 100
1306 130.049911499023 45556.30859375 20.1
1307 132.101989746094 29734.6357421875 13.12
1308 142.122772216797 8058.5205078125 3.55
1309 187.143997192383 16553.251953125 7.3
1310 215.139053344727 44730.51171875 19.73
1311 233.149711608887 37191.212890625 16.41
1312
1313 RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:NA
1314 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464
1315 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
1316 XCMS groupid (grpid): 214
1317 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1318 PK$NUM_PEAK: 8
1319 PK$PEAK: m/z int. rel.int.
1320 102.055374145508 51696.87890625 22.8
1321 120.065715789795 226702.9609375 100
1322 130.049911499023 45556.30859375 20.1
1323 132.101989746094 29734.6357421875 13.12
1324 142.122772216797 8058.5205078125 3.55
1325 187.143997192383 16553.251953125 7.3
1326 215.139053344727 44730.51171875 19.73
1327 233.149711608887 37191.212890625 16.41
1328
1329 RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:NA
1330 MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716
1331 AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952
1332 XCMS groupid (grpid): 234
1333 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1334 PK$NUM_PEAK: 13
1335 PK$PEAK: m/z int. rel.int.
1336 104.992706298828 378396.8125 100
1337 104.999923706055 7185.41552734375 1.9
1338 134.019111633301 14298.7292480469 3.78
1339 146.019165039062 4753.09130859375 1.26
1340 162.950744628906 3319.13793945312 0.88
1341 164.879348754883 2862.37036132812 0.76
1342 171.35090637207 2969.00439453125 0.78
1343 183.394256591797 2706.86157226562 0.72
1344 186.895538330078 3287.81958007812 0.87
1345 186.912002563477 72985.9140625 19.29
1346 186.995803833008 4622.62060546875 1.22
1347 204.922698974609 55473.91796875 14.66
1348 216.667694091797 2451.92456054688 0.65
1349
1350 RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:NA
1351 MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716
1352 AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952
1353 XCMS groupid (grpid): 234
1354 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1355 PK$NUM_PEAK: 13
1356 PK$PEAK: m/z int. rel.int.
1357 104.992706298828 378396.8125 100
1358 104.999923706055 7185.41552734375 1.9
1359 134.019111633301 14298.7292480469 3.78
1360 146.019165039062 4753.09130859375 1.26
1361 162.950744628906 3319.13793945312 0.88
1362 164.879348754883 2862.37036132812 0.76
1363 171.35090637207 2969.00439453125 0.78
1364 183.394256591797 2706.86157226562 0.72
1365 186.895538330078 3287.81958007812 0.87
1366 186.912002563477 72985.9140625 19.29
1367 186.995803833008 4622.62060546875 1.22
1368 204.922698974609 55473.91796875 14.66
1369 216.667694091797 2451.92456054688 0.65
1370
1371 RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:NA
1372 MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262
1373 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
1374 XCMS groupid (grpid): 235
1375 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1376 PK$NUM_PEAK: 12
1377 PK$PEAK: m/z int. rel.int.
1378 102.847290039062 7233.47998046875 0.35
1379 103.039363861084 10410.1005859375 0.51
1380 113.034893035889 2059466.625 100
1381 115.039226531982 50216.791015625 2.44
1382 127.821929931641 6439.4697265625 0.31
1383 133.049758911133 65999.25390625 3.2
1384 137.333404541016 5343.7626953125 0.26
1385 149.172576904297 5415.865234375 0.26
1386 158.082015991211 5685.69775390625 0.28
1387 183.691345214844 6732.88623046875 0.33
1388 245.16056060791 18422.296875 0.89
1389 269.657653808594 5373.13623046875 0.26
1390
1391 RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:NA
1392 MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262
1393 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
1394 XCMS groupid (grpid): 235
1395 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1396 PK$NUM_PEAK: 12
1397 PK$PEAK: m/z int. rel.int.
1398 102.847290039062 7233.47998046875 0.35
1399 103.039363861084 10410.1005859375 0.51
1400 113.034893035889 2059466.625 100
1401 115.039226531982 50216.791015625 2.44
1402 127.821929931641 6439.4697265625 0.31
1403 133.049758911133 65999.25390625 3.2
1404 137.333404541016 5343.7626953125 0.26
1405 149.172576904297 5415.865234375 0.26
1406 158.082015991211 5685.69775390625 0.28
1407 183.691345214844 6732.88623046875 0.33
1408 245.16056060791 18422.296875 0.89
1409 269.657653808594 5373.13623046875 0.26
1410
1411 RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:NA
1412 MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526
1413 AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412
1414 XCMS groupid (grpid): 238
1415 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1416 PK$NUM_PEAK: 53
1417 PK$PEAK: m/z int. rel.int.
1418 100.075996398926 13907.2685546875 1.41
1419 101.071376800537 78530.54296875 7.97
1420 101.107837677002 13021.5205078125 1.32
1421 102.055397033691 10497.6481933594 1.06
1422 105.111312866211 3550.4013671875 0.36
1423 111.054954528809 3121.79370117188 0.32
1424 111.055686950684 4715.681640625 0.48
1425 112.087310791016 33766.8388671875 3.43
1426 116.070816040039 5874.92333984375 0.6
1427 117.074378967285 4742.4384765625 0.48
1428 117.102447509766 34718.7734375 3.52
1429 118.086410522461 60193.091796875 6.11
1430 127.533218383789 3126.70092773438 0.32
1431 129.102493286133 114568.01953125 11.62
1432 129.113304138184 16345.7446289062 1.66
1433 130.049964904785 912668.53125 92.58
1434 130.08634185791 160788.3125 16.31
1435 130.096298217773 5541.70068359375 0.56
1436 137.720031738281 2940.19921875 0.3
1437 138.091659545898 3917.65002441406 0.4
1438 138.102615356445 11640.97265625 1.18
1439 144.558670043945 3019.34936523438 0.31
1440 147.076385498047 985817.1875 100
1441 147.112739562988 188613.15625 19.13
1442 156.300552368164 3563.12890625 0.36
1443 158.09228515625 3452.87084960938 0.35
1444 162.474563598633 2948.10424804688 0.3
1445 171.07585144043 4631.97448730469 0.47
1446 172.887664794922 3349.94604492188 0.34
1447 173.957077026367 3202.59350585938 0.32
1448 175.118850708008 4633.72509765625 0.47
1449 175.700073242188 2696.47802734375 0.27
1450 177.550689697266 3003.36254882812 0.3
1451 182.128219604492 12645.0830078125 1.28
1452 183.112503051758 32286.9091796875 3.28
1453 184.344192504883 2776.12524414062 0.28
1454 190.794464111328 3111.716796875 0.32
1455 194.080947875977 3669.88256835938 0.37
1456 196.987716674805 2927.38989257812 0.3
1457 200.047790527344 22924.576171875 2.33
1458 200.048919677734 17289.095703125 1.75
1459 211.107360839844 5091.181640625 0.52
1460 211.143585205078 4624.5439453125 0.47
1461 214.018432617188 2903.59130859375 0.29
1462 228.13404083252 31948.7939453125 3.24
1463 228.170013427734 5492.08544921875 0.56
1464 229.11824798584 28573.6005859375 2.9
1465 229.15406036377 6615.69458007812 0.67
1466 246.055038452148 17687.0541992188 1.79
1467 246.142807006836 36884.310546875 3.74
1468 246.180618286133 44683.25 4.53
1469 246.202621459961 5074.580078125 0.51
1470 262.875 3137.12841796875 0.32
1471
1472 RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:NA
1473 MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526
1474 AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412
1475 XCMS groupid (grpid): 238
1476 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1477 PK$NUM_PEAK: 53
1478 PK$PEAK: m/z int. rel.int.
1479 100.075996398926 13907.2685546875 1.41
1480 101.071376800537 78530.54296875 7.97
1481 101.107837677002 13021.5205078125 1.32
1482 102.055397033691 10497.6481933594 1.06
1483 105.111312866211 3550.4013671875 0.36
1484 111.054954528809 3121.79370117188 0.32
1485 111.055686950684 4715.681640625 0.48
1486 112.087310791016 33766.8388671875 3.43
1487 116.070816040039 5874.92333984375 0.6
1488 117.074378967285 4742.4384765625 0.48
1489 117.102447509766 34718.7734375 3.52
1490 118.086410522461 60193.091796875 6.11
1491 127.533218383789 3126.70092773438 0.32
1492 129.102493286133 114568.01953125 11.62
1493 129.113304138184 16345.7446289062 1.66
1494 130.049964904785 912668.53125 92.58
1495 130.08634185791 160788.3125 16.31
1496 130.096298217773 5541.70068359375 0.56
1497 137.720031738281 2940.19921875 0.3
1498 138.091659545898 3917.65002441406 0.4
1499 138.102615356445 11640.97265625 1.18
1500 144.558670043945 3019.34936523438 0.31
1501 147.076385498047 985817.1875 100
1502 147.112739562988 188613.15625 19.13
1503 156.300552368164 3563.12890625 0.36
1504 158.09228515625 3452.87084960938 0.35
1505 162.474563598633 2948.10424804688 0.3
1506 171.07585144043 4631.97448730469 0.47
1507 172.887664794922 3349.94604492188 0.34
1508 173.957077026367 3202.59350585938 0.32
1509 175.118850708008 4633.72509765625 0.47
1510 175.700073242188 2696.47802734375 0.27
1511 177.550689697266 3003.36254882812 0.3
1512 182.128219604492 12645.0830078125 1.28
1513 183.112503051758 32286.9091796875 3.28
1514 184.344192504883 2776.12524414062 0.28
1515 190.794464111328 3111.716796875 0.32
1516 194.080947875977 3669.88256835938 0.37
1517 196.987716674805 2927.38989257812 0.3
1518 200.047790527344 22924.576171875 2.33
1519 200.048919677734 17289.095703125 1.75
1520 211.107360839844 5091.181640625 0.52
1521 211.143585205078 4624.5439453125 0.47
1522 214.018432617188 2903.59130859375 0.29
1523 228.13404083252 31948.7939453125 3.24
1524 228.170013427734 5492.08544921875 0.56
1525 229.11824798584 28573.6005859375 2.9
1526 229.15406036377 6615.69458007812 0.67
1527 246.055038452148 17687.0541992188 1.79
1528 246.142807006836 36884.310546875 3.74
1529 246.180618286133 44683.25 4.53
1530 246.202621459961 5074.580078125 0.51
1531 262.875 3137.12841796875 0.32
1532
1533 RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:NA
1534 MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772
1535 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
1536 XCMS groupid (grpid): 241
1537 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1538 PK$NUM_PEAK: 5
1539 PK$PEAK: m/z int. rel.int.
1540 138.091583251953 23510.8125 31.71
1541 155.117828369141 18610.294921875 25.1
1542 183.112762451172 74141.34765625 100
1543 229.118713378906 15723.8720703125 21.21
1544 247.128883361816 18937.8193359375 25.54
1545
1546 RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:NA
1547 MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772
1548 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
1549 XCMS groupid (grpid): 241
1550 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1551 PK$NUM_PEAK: 5
1552 PK$PEAK: m/z int. rel.int.
1553 138.091583251953 23510.8125 31.71
1554 155.117828369141 18610.294921875 25.1
1555 183.112762451172 74141.34765625 100
1556 229.118713378906 15723.8720703125 21.21
1557 247.128883361816 18937.8193359375 25.54
1558
1559 RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:NA
1560 MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248
1561 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
1562 XCMS groupid (grpid): 246
1563 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1564 PK$NUM_PEAK: 35
1565 PK$PEAK: m/z int. rel.int.
1566 100.417434692383 3012.53979492188 0.28
1567 102.05534362793 5758.3828125 0.54
1568 110.071601867676 46123.9765625 4.3
1569 112.037220001221 1072468.03125 100
1570 112.310897827148 3575.49780273438 0.33
1571 120.003299713135 5156.8876953125 0.48
1572 120.065299987793 4691.2216796875 0.44
1573 120.065902709961 10654.81640625 0.99
1574 125.015129089355 3768.94604492188 0.35
1575 130.047882080078 4939.74560546875 0.46
1576 130.049179077148 4996.4912109375 0.47
1577 132.053268432617 139582.8203125 13.02
1578 133.037254333496 29048.3193359375 2.71
1579 134.018768310547 11701.443359375 1.09
1580 147.712509155273 3520.52807617188 0.33
1581 153.063293457031 12238.2700195312 1.14
1582 155.546905517578 4072.21923828125 0.38
1583 157.506332397461 3476.060546875 0.32
1584 160.048057556152 194049.171875 18.09
1585 173.029731750488 18022.41015625 1.68
1586 177.075286865234 3303.73095703125 0.31
1587 178.058631896973 344922.0625 32.16
1588 180.905288696289 3644.25463867188 0.34
1589 187.095680236816 9869.19897460938 0.92
1590 191.040191650391 216094.0078125 20.15
1591 191.058059692383 6976.28173828125 0.65
1592 191.076469421387 70589.7421875 6.58
1593 193.122329711914 6411.677734375 0.6
1594 196.547912597656 3137.29174804688 0.29
1595 201.074180603027 7072.25317382812 0.66
1596 203.089859008789 23535.162109375 2.19
1597 203.09098815918 35861.9765625 3.34
1598 232.069046020508 176954.0859375 16.5
1599 249.095626831055 776862.5 72.44
1600 256.981597900391 3960.87768554688 0.37
1601
1602 RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:NA
1603 MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248
1604 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
1605 XCMS groupid (grpid): 246
1606 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1607 PK$NUM_PEAK: 35
1608 PK$PEAK: m/z int. rel.int.
1609 100.417434692383 3012.53979492188 0.28
1610 102.05534362793 5758.3828125 0.54
1611 110.071601867676 46123.9765625 4.3
1612 112.037220001221 1072468.03125 100
1613 112.310897827148 3575.49780273438 0.33
1614 120.003299713135 5156.8876953125 0.48
1615 120.065299987793 4691.2216796875 0.44
1616 120.065902709961 10654.81640625 0.99
1617 125.015129089355 3768.94604492188 0.35
1618 130.047882080078 4939.74560546875 0.46
1619 130.049179077148 4996.4912109375 0.47
1620 132.053268432617 139582.8203125 13.02
1621 133.037254333496 29048.3193359375 2.71
1622 134.018768310547 11701.443359375 1.09
1623 147.712509155273 3520.52807617188 0.33
1624 153.063293457031 12238.2700195312 1.14
1625 155.546905517578 4072.21923828125 0.38
1626 157.506332397461 3476.060546875 0.32
1627 160.048057556152 194049.171875 18.09
1628 173.029731750488 18022.41015625 1.68
1629 177.075286865234 3303.73095703125 0.31
1630 178.058631896973 344922.0625 32.16
1631 180.905288696289 3644.25463867188 0.34
1632 187.095680236816 9869.19897460938 0.92
1633 191.040191650391 216094.0078125 20.15
1634 191.058059692383 6976.28173828125 0.65
1635 191.076469421387 70589.7421875 6.58
1636 193.122329711914 6411.677734375 0.6
1637 196.547912597656 3137.29174804688 0.29
1638 201.074180603027 7072.25317382812 0.66
1639 203.089859008789 23535.162109375 2.19
1640 203.09098815918 35861.9765625 3.34
1641 232.069046020508 176954.0859375 16.5
1642 249.095626831055 776862.5 72.44
1643 256.981597900391 3960.87768554688 0.37
1644
1645 RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:NA
1646 MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701
1647 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
1648 XCMS groupid (grpid): 254
1649 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1650 PK$NUM_PEAK: 18
1651 PK$PEAK: m/z int. rel.int.
1652 107.091743469238 2954.37670898438 3.72
1653 107.339874267578 2320.88403320312 2.92
1654 110.071685791016 35854.03515625 45.17
1655 115.528038024902 2485.31811523438 3.13
1656 120.081520080566 3132.15551757812 3.95
1657 124.155448913574 2436.33129882812 3.07
1658 140.068023681641 35309.353515625 44.49
1659 141.054458618164 2880.50244140625 3.63
1660 153.270446777344 2888.85546875 3.64
1661 154.083778381348 21452.6298828125 27.03
1662 156.076873779297 3850.58935546875 4.85
1663 157.152938842773 2905.64404296875 3.66
1664 169.125030517578 2750.21606445312 3.46
1665 193.291427612305 2772.30908203125 3.49
1666 200.121810913086 2855.59790039062 3.6
1667 212.793746948242 3007.59448242188 3.79
1668 235.118865966797 4881.416015625 6.15
1669 253.152229309082 79373.50390625 100
1670
1671 RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:NA
1672 MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701
1673 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
1674 XCMS groupid (grpid): 254
1675 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1676 PK$NUM_PEAK: 18
1677 PK$PEAK: m/z int. rel.int.
1678 107.091743469238 2954.37670898438 3.72
1679 107.339874267578 2320.88403320312 2.92
1680 110.071685791016 35854.03515625 45.17
1681 115.528038024902 2485.31811523438 3.13
1682 120.081520080566 3132.15551757812 3.95
1683 124.155448913574 2436.33129882812 3.07
1684 140.068023681641 35309.353515625 44.49
1685 141.054458618164 2880.50244140625 3.63
1686 153.270446777344 2888.85546875 3.64
1687 154.083778381348 21452.6298828125 27.03
1688 156.076873779297 3850.58935546875 4.85
1689 157.152938842773 2905.64404296875 3.66
1690 169.125030517578 2750.21606445312 3.46
1691 193.291427612305 2772.30908203125 3.49
1692 200.121810913086 2855.59790039062 3.6
1693 212.793746948242 3007.59448242188 3.79
1694 235.118865966797 4881.416015625 6.15
1695 253.152229309082 79373.50390625 100
1696
1697 RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:NA
1698 MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855
1699 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
1700 XCMS groupid (grpid): 268
1701 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1702 PK$NUM_PEAK: 18
1703 PK$PEAK: m/z int. rel.int.
1704 101.07137298584 88945.23046875 22.11
1705 101.107887268066 11458.4409179688 2.85
1706 102.055484771729 26084.1904296875 6.48
1707 129.065994262695 76806.580078125 19.1
1708 129.102340698242 47012.296875 11.69
1709 130.049964904785 364302.375 90.57
1710 130.086372375488 29637.9765625 7.37
1711 131.118072509766 74113.953125 18.43
1712 132.101959228516 53785.2109375 13.37
1713 143.117904663086 102293.5859375 25.43
1714 147.076377868652 402224.125 100
1715 147.112670898438 37525.787109375 9.33
1716 157.13346862793 55436.7109375 13.78
1717 171.112663269043 16159.1127929688 4.02
1718 197.128387451172 91723.1875 22.8
1719 243.133743286133 61300.603515625 15.24
1720 260.160217285156 64525.95703125 16.04
1721 260.196746826172 15505.5068359375 3.85
1722
1723 RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:NA
1724 MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855
1725 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
1726 XCMS groupid (grpid): 268
1727 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1728 PK$NUM_PEAK: 18
1729 PK$PEAK: m/z int. rel.int.
1730 101.07137298584 88945.23046875 22.11
1731 101.107887268066 11458.4409179688 2.85
1732 102.055484771729 26084.1904296875 6.48
1733 129.065994262695 76806.580078125 19.1
1734 129.102340698242 47012.296875 11.69
1735 130.049964904785 364302.375 90.57
1736 130.086372375488 29637.9765625 7.37
1737 131.118072509766 74113.953125 18.43
1738 132.101959228516 53785.2109375 13.37
1739 143.117904663086 102293.5859375 25.43
1740 147.076377868652 402224.125 100
1741 147.112670898438 37525.787109375 9.33
1742 157.13346862793 55436.7109375 13.78
1743 171.112663269043 16159.1127929688 4.02
1744 197.128387451172 91723.1875 22.8
1745 243.133743286133 61300.603515625 15.24
1746 260.160217285156 64525.95703125 16.04
1747 260.196746826172 15505.5068359375 3.85
1748
1749 RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:NA
1750 MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713
1751 AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424
1752 XCMS groupid (grpid): 278
1753 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1754 PK$NUM_PEAK: 20
1755 PK$PEAK: m/z int. rel.int.
1756 102.054862976074 2515.89672851562 17.27
1757 104.229377746582 2670.97973632812 18.33
1758 107.425888061523 3018.11962890625 20.72
1759 115.45637512207 3103.68212890625 21.3
1760 125.070919036865 7439.07629394531 51.06
1761 126.956985473633 2508.49682617188 17.22
1762 132.102081298828 8144.29418945312 55.9
1763 142.271881103516 2367.89501953125 16.25
1764 143.180847167969 2537.232421875 17.42
1765 143.889801025391 2502.43676757812 17.18
1766 144.065383911133 4202.63720703125 28.85
1767 147.819519042969 3093.35034179688 21.23
1768 153.460296630859 2812.95043945312 19.31
1769 157.270568847656 2616.5419921875 17.96
1770 162.07625579834 5481.19189453125 37.62
1771 171.07600402832 5756.02001953125 39.51
1772 181.097015380859 4316.86547851562 29.63
1773 199.107887268066 14568.2543945312 100
1774 215.066757202148 2878.05126953125 19.76
1775 263.089477539062 2743.9130859375 18.83
1776
1777 RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:NA
1778 MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713
1779 AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424
1780 XCMS groupid (grpid): 278
1781 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1782 PK$NUM_PEAK: 20
1783 PK$PEAK: m/z int. rel.int.
1784 102.054862976074 2515.89672851562 17.27
1785 104.229377746582 2670.97973632812 18.33
1786 107.425888061523 3018.11962890625 20.72
1787 115.45637512207 3103.68212890625 21.3
1788 125.070919036865 7439.07629394531 51.06
1789 126.956985473633 2508.49682617188 17.22
1790 132.102081298828 8144.29418945312 55.9
1791 142.271881103516 2367.89501953125 16.25
1792 143.180847167969 2537.232421875 17.42
1793 143.889801025391 2502.43676757812 17.18
1794 144.065383911133 4202.63720703125 28.85
1795 147.819519042969 3093.35034179688 21.23
1796 153.460296630859 2812.95043945312 19.31
1797 157.270568847656 2616.5419921875 17.96
1798 162.07625579834 5481.19189453125 37.62
1799 171.07600402832 5756.02001953125 39.51
1800 181.097015380859 4316.86547851562 29.63
1801 199.107887268066 14568.2543945312 100
1802 215.066757202148 2878.05126953125 19.76
1803 263.089477539062 2743.9130859375 18.83
1804
1805 RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:NA
1806 MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613
1807 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
1808 XCMS groupid (grpid): 282
1809 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1810 PK$NUM_PEAK: 26
1811 PK$PEAK: m/z int. rel.int.
1812 100.917579650879 5901.88012695312 8.09
1813 114.893154144287 26118.32421875 35.8
1814 116.069046020508 2184.07983398438 2.99
1815 120.003452301025 51449.279296875 70.52
1816 120.011451721191 4107.23486328125 5.63
1817 120.842704772949 2651.08349609375 3.63
1818 128.03197479248 6840.337890625 9.38
1819 132.053787231445 2915.28295898438 4
1820 132.306900024414 2790.7412109375 3.82
1821 143.819931030273 2752.82299804688 3.77
1822 150.013809204102 3940.181640625 5.4
1823 159.014289855957 11402.33984375 15.63
1824 164.029335021973 14976.8408203125 20.53
1825 168.126541137695 2528.20141601562 3.47
1826 177.02466583252 51129.326171875 70.08
1827 178.974731445312 4436.08532714844 6.08
1828 191.040214538574 42986.630859375 58.92
1829 191.076782226562 12744.0219726562 17.47
1830 203.040618896484 12391.6337890625 16.98
1831 205.05598449707 3205.2880859375 4.39
1832 207.014587402344 72961.2890625 100
1833 207.033981323242 5734.98291015625 7.86
1834 207.05184173584 14531.7172851562 19.92
1835 218.967933654785 9198.8681640625 12.61
1836 221.051002502441 15606.8374023438 21.39
1837 265.072769165039 5121.220703125 7.02
1838
1839 RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:NA
1840 MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613
1841 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
1842 XCMS groupid (grpid): 282
1843 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1844 PK$NUM_PEAK: 26
1845 PK$PEAK: m/z int. rel.int.
1846 100.917579650879 5901.88012695312 8.09
1847 114.893154144287 26118.32421875 35.8
1848 116.069046020508 2184.07983398438 2.99
1849 120.003452301025 51449.279296875 70.52
1850 120.011451721191 4107.23486328125 5.63
1851 120.842704772949 2651.08349609375 3.63
1852 128.03197479248 6840.337890625 9.38
1853 132.053787231445 2915.28295898438 4
1854 132.306900024414 2790.7412109375 3.82
1855 143.819931030273 2752.82299804688 3.77
1856 150.013809204102 3940.181640625 5.4
1857 159.014289855957 11402.33984375 15.63
1858 164.029335021973 14976.8408203125 20.53
1859 168.126541137695 2528.20141601562 3.47
1860 177.02466583252 51129.326171875 70.08
1861 178.974731445312 4436.08532714844 6.08
1862 191.040214538574 42986.630859375 58.92
1863 191.076782226562 12744.0219726562 17.47
1864 203.040618896484 12391.6337890625 16.98
1865 205.05598449707 3205.2880859375 4.39
1866 207.014587402344 72961.2890625 100
1867 207.033981323242 5734.98291015625 7.86
1868 207.05184173584 14531.7172851562 19.92
1869 218.967933654785 9198.8681640625 12.61
1870 221.051002502441 15606.8374023438 21.39
1871 265.072769165039 5121.220703125 7.02
1872
1873 RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:NA
1874 MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593
1875 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
1876 XCMS groupid (grpid): 298
1877 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1878 PK$NUM_PEAK: 24
1879 PK$PEAK: m/z int. rel.int.
1880 104.992702484131 2385384.125 100
1881 112.895988464355 53725.052734375 2.25
1882 113.738670349121 3244.43115234375 0.14
1883 115.773323059082 2838.77758789062 0.12
1884 123.003398895264 4121.5126953125 0.17
1885 130.049285888672 3339.44555664062 0.14
1886 135.772277832031 3055.81420898438 0.13
1887 146.019088745117 20828.4692382812 0.87
1888 148.2451171875 3183.01879882812 0.13
1889 154.949859619141 3207.18774414062 0.13
1890 170.042404174805 13054.3935546875 0.55
1891 176.162475585938 3204.0498046875 0.13
1892 176.406677246094 3311.90942382812 0.14
1893 176.992706298828 5391.88793945312 0.23
1894 186.912040710449 34291.3681640625 1.44
1895 186.995277404785 71035.099609375 2.98
1896 192.990707397461 8688.34057617188 0.36
1897 204.922706604004 23608.8330078125 0.99
1898 252.058502197266 5009.93701171875 0.21
1899 269.039306640625 5043.013671875 0.21
1900 269.085510253906 8565.349609375 0.36
1901 269.111618041992 15797.35546875 0.66
1902 273.454193115234 2715.39135742188 0.11
1903 276.519256591797 3091.81103515625 0.13
1904
1905 RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:NA
1906 MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593
1907 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
1908 XCMS groupid (grpid): 298
1909 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1910 PK$NUM_PEAK: 24
1911 PK$PEAK: m/z int. rel.int.
1912 104.992702484131 2385384.125 100
1913 112.895988464355 53725.052734375 2.25
1914 113.738670349121 3244.43115234375 0.14
1915 115.773323059082 2838.77758789062 0.12
1916 123.003398895264 4121.5126953125 0.17
1917 130.049285888672 3339.44555664062 0.14
1918 135.772277832031 3055.81420898438 0.13
1919 146.019088745117 20828.4692382812 0.87
1920 148.2451171875 3183.01879882812 0.13
1921 154.949859619141 3207.18774414062 0.13
1922 170.042404174805 13054.3935546875 0.55
1923 176.162475585938 3204.0498046875 0.13
1924 176.406677246094 3311.90942382812 0.14
1925 176.992706298828 5391.88793945312 0.23
1926 186.912040710449 34291.3681640625 1.44
1927 186.995277404785 71035.099609375 2.98
1928 192.990707397461 8688.34057617188 0.36
1929 204.922706604004 23608.8330078125 0.99
1930 252.058502197266 5009.93701171875 0.21
1931 269.039306640625 5043.013671875 0.21
1932 269.085510253906 8565.349609375 0.36
1933 269.111618041992 15797.35546875 0.66
1934 273.454193115234 2715.39135742188 0.11
1935 276.519256591797 3091.81103515625 0.13
1936
1937 RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:NA
1938 MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479
1939 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
1940 XCMS groupid (grpid): 303
1941 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1942 PK$NUM_PEAK: 34
1943 PK$PEAK: m/z int. rel.int.
1944 100.076290130615 15373.1440429688 2.1
1945 110.07160949707 5794.01782226562 0.79
1946 112.087249755859 249888.84375 34.2
1947 115.086818695068 27925.59375 3.82
1948 116.070880889893 383195.171875 52.45
1949 125.071502685547 6160.11779785156 0.84
1950 127.050369262695 6405.94409179688 0.88
1951 128.070724487305 5714.35791015625 0.78
1952 130.097694396973 15292.7739257812 2.09
1953 138.055046081543 6695.54516601562 0.92
1954 140.081733703613 37654.05078125 5.15
1955 151.12313079834 15857.6005859375 2.17
1956 157.108329772949 91780.6484375 12.56
1957 158.092407226562 96465.91796875 13.2
1958 167.11833190918 5960.1396484375 0.82
1959 168.990600585938 9701.21533203125 1.33
1960 172.985542297363 6796.45141601562 0.93
1961 175.118927001953 405866.296875 55.55
1962 181.986015319824 16487.8764648438 2.26
1963 192.11311340332 10794.48046875 1.48
1964 194.129043579102 12971.6772460938 1.78
1965 195.112998962402 81582.58203125 11.17
1966 196.09642791748 30589.373046875 4.19
1967 199.996185302734 3998.71301269531 0.55
1968 209.139106750488 5358.55688476562 0.73
1969 212.139236450195 4401.76123046875 0.6
1970 213.123260498047 226357.9765625 30.98
1971 213.143684387207 5190.94213867188 0.71
1972 226.118835449219 8838.80078125 1.21
1973 237.134162902832 4934.0205078125 0.68
1974 238.117828369141 50502.14453125 6.91
1975 254.160888671875 76172.712890625 10.43
1976 255.14493560791 201649.6171875 27.6
1977 272.171432495117 730590.25 100
1978
1979 RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:NA
1980 MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479
1981 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
1982 XCMS groupid (grpid): 303
1983 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
1984 PK$NUM_PEAK: 34
1985 PK$PEAK: m/z int. rel.int.
1986 100.076290130615 15373.1440429688 2.1
1987 110.07160949707 5794.01782226562 0.79
1988 112.087249755859 249888.84375 34.2
1989 115.086818695068 27925.59375 3.82
1990 116.070880889893 383195.171875 52.45
1991 125.071502685547 6160.11779785156 0.84
1992 127.050369262695 6405.94409179688 0.88
1993 128.070724487305 5714.35791015625 0.78
1994 130.097694396973 15292.7739257812 2.09
1995 138.055046081543 6695.54516601562 0.92
1996 140.081733703613 37654.05078125 5.15
1997 151.12313079834 15857.6005859375 2.17
1998 157.108329772949 91780.6484375 12.56
1999 158.092407226562 96465.91796875 13.2
2000 167.11833190918 5960.1396484375 0.82
2001 168.990600585938 9701.21533203125 1.33
2002 172.985542297363 6796.45141601562 0.93
2003 175.118927001953 405866.296875 55.55
2004 181.986015319824 16487.8764648438 2.26
2005 192.11311340332 10794.48046875 1.48
2006 194.129043579102 12971.6772460938 1.78
2007 195.112998962402 81582.58203125 11.17
2008 196.09642791748 30589.373046875 4.19
2009 199.996185302734 3998.71301269531 0.55
2010 209.139106750488 5358.55688476562 0.73
2011 212.139236450195 4401.76123046875 0.6
2012 213.123260498047 226357.9765625 30.98
2013 213.143684387207 5190.94213867188 0.71
2014 226.118835449219 8838.80078125 1.21
2015 237.134162902832 4934.0205078125 0.68
2016 238.117828369141 50502.14453125 6.91
2017 254.160888671875 76172.712890625 10.43
2018 255.14493560791 201649.6171875 27.6
2019 272.171432495117 730590.25 100
2020
2021 RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:NA
2022 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697
2023 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
2024 XCMS groupid (grpid): 306
2025 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
2026 PK$NUM_PEAK: 7
2027 PK$PEAK: m/z int. rel.int.
2028 115.086799621582 4384.91125488281 3.04
2029 157.133560180664 144051.40234375 100
2030 161.092239379883 101951.368164062 70.77
2031 171.149185180664 83047.671875 57.65
2032 175.107788085938 28340.4921875 19.67
2033 185.128562927246 53323.5327148438 37.02
2034 199.144134521484 8823.5625 6.13
2035
2036 RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:NA
2037 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697
2038 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
2039 XCMS groupid (grpid): 306
2040 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
2041 PK$NUM_PEAK: 7
2042 PK$PEAK: m/z int. rel.int.
2043 115.086799621582 4384.91125488281 3.04
2044 157.133560180664 144051.40234375 100
2045 161.092239379883 101951.368164062 70.77
2046 171.149185180664 83047.671875 57.65
2047 175.107788085938 28340.4921875 19.67
2048 185.128562927246 53323.5327148438 37.02
2049 199.144134521484 8823.5625 6.13
2050
2051 RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:NA
2052 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325
2053 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
2054 XCMS groupid (grpid): 311
2055 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
2056 PK$NUM_PEAK: 9
2057 PK$PEAK: m/z int. rel.int.
2058 102.055404663086 50160.4453125 61.35
2059 103.058689117432 30321.7890625 37.09
2060 130.049987792969 81759.015625 100
2061 131.053558349609 65911.845703125 80.62
2062 148.060333251953 60141.9609375 73.56
2063 149.063926696777 48054.1865234375 58.78
2064 168.065742492676 7964.74584960938 9.74
2065 242.085220336914 16946.2666015625 20.73
2066 260.095977783203 11718.8095703125 14.33
2067
2068 RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:NA
2069 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325
2070 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
2071 XCMS groupid (grpid): 311
2072 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
2073 PK$NUM_PEAK: 9
2074 PK$PEAK: m/z int. rel.int.
2075 102.055404663086 50160.4453125 61.35
2076 103.058689117432 30321.7890625 37.09
2077 130.049987792969 81759.015625 100
2078 131.053558349609 65911.845703125 80.62
2079 148.060333251953 60141.9609375 73.56
2080 149.063926696777 48054.1865234375 58.78
2081 168.065742492676 7964.74584960938 9.74
2082 242.085220336914 16946.2666015625 20.73
2083 260.095977783203 11718.8095703125 14.33
2084
2085 RECORD_TITLE: MZ:279.1033 | RT:63.7 | grpid:313 | file:NA
2086 MS$FOCUSED_ION: PRECURSOR_M/Z 279.103270568746
2087 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916
2088 XCMS groupid (grpid): 313
2089 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
2090 PK$NUM_PEAK: 27
2091 PK$PEAK: m/z int. rel.int.
2092 102.055374145508 99060.15625 12.22
2093 104.053268432617 810346.25 100
2094 105.037216186523 4860.92724609375 0.6
2095 105.119819641113 3536.46728515625 0.44
2096 121.028755187988 4230.94873046875 0.52
2097 122.060264587402 48331.40625 5.96
2098 130.049957275391 166260.296875 20.52
2099 130.059768676758 5725.16845703125 0.71
2100 131.016021728516 21972.888671875 2.71
2101 133.031845092773 643111.375 79.36
2102 136.075653076172 6655.1328125 0.82
2103 138.59294128418 3106.81518554688 0.38
2104 140.033798217773 4807.77783203125 0.59
2105 140.070190429688 5408.396484375 0.67
2106 142.049545288086 3321.40600585938 0.41
2107 147.306976318359 3170.48095703125 0.39
2108 149.023406982422 131090.984375 16.18
2109 150.058334350586 539588 66.59
2110 153.8173828125 2858.638671875 0.35
2111 167.081314086914 15029.8408203125 1.85
2112 168.065551757812 121723.78125 15.02
2113 170.062957763672 31012.787109375 3.83
2114 185.091812133789 4823.31982421875 0.6
2115 186.126800537109 3235.509765625 0.4
2116 216.06852722168 75573.1875 9.33
2117 262.074645996094 45437.76171875 5.61
2118 279.099304199219 7316.77685546875 0.9
2119
2120 RECORD_TITLE: MZ:279.1033 | RT:63.7 | grpid:313 | file:NA
2121 MS$FOCUSED_ION: PRECURSOR_M/Z 279.103270568746
2122 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916
2123 XCMS groupid (grpid): 313
2124 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
2125 PK$NUM_PEAK: 27
2126 PK$PEAK: m/z int. rel.int.
2127 102.055374145508 99060.15625 12.22
2128 104.053268432617 810346.25 100
2129 105.037216186523 4860.92724609375 0.6
2130 105.119819641113 3536.46728515625 0.44
2131 121.028755187988 4230.94873046875 0.52
2132 122.060264587402 48331.40625 5.96
2133 130.049957275391 166260.296875 20.52
2134 130.059768676758 5725.16845703125 0.71
2135 131.016021728516 21972.888671875 2.71
2136 133.031845092773 643111.375 79.36
2137 136.075653076172 6655.1328125 0.82
2138 138.59294128418 3106.81518554688 0.38
2139 140.033798217773 4807.77783203125 0.59
2140 140.070190429688 5408.396484375 0.67
2141 142.049545288086 3321.40600585938 0.41
2142 147.306976318359 3170.48095703125 0.39
2143 149.023406982422 131090.984375 16.18
2144 150.058334350586 539588 66.59
2145 153.8173828125 2858.638671875 0.35
2146 167.081314086914 15029.8408203125 1.85
2147 168.065551757812 121723.78125 15.02
2148 170.062957763672 31012.787109375 3.83
2149 185.091812133789 4823.31982421875 0.6
2150 186.126800537109 3235.509765625 0.4
2151 216.06852722168 75573.1875 9.33
2152 262.074645996094 45437.76171875 5.61
2153 279.099304199219 7316.77685546875 0.9
2154
2155 RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:NA
2156 MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343
2157 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
2158 XCMS groupid (grpid): 315
2159 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
2160 PK$NUM_PEAK: 64
2161 PK$PEAK: m/z int. rel.int.
2162 116.98596572876 61798.4921875 36.7
2163 120.081001281738 11129.6591796875 6.61
2164 122.500762939453 2979.67431640625 1.77
2165 123.669364929199 2818.08227539062 1.67
2166 124.297996520996 2718.25439453125 1.61
2167 126.041282653809 2491.48876953125 1.48
2168 134.996688842773 50228.63671875 29.83
2169 135.49528503418 2877.74267578125 1.71
2170 135.777297973633 2776.31372070312 1.65
2171 136.076446533203 2825.89599609375 1.68
2172 140.002098083496 10751.1904296875 6.39
2173 149.023277282715 8917.1533203125 5.3
2174 150.026840209961 13717.3823242188 8.15
2175 153.006996154785 5331.53100585938 3.17
2176 158.012390136719 19069.6362304688 11.33
2177 165.993629455566 13241.3037109375 7.86
2178 169.017456054688 13469.8449707031 8
2179 176.023086547852 3675.767578125 2.18
2180 181.017181396484 10685.3251953125 6.35
2181 183.033027648926 11589.2138671875 6.88
2182 183.073997497559 4341.4931640625 2.58
2183 184.004425048828 64257.958984375 38.16
2184 187.028060913086 20497.5346679688 12.17
2185 189.010116577148 3022.36352539062 1.79
2186 192.031799316406 21062.65234375 12.51
2187 192.032958984375 60132.24609375 35.71
2188 194.048889160156 30368.8994140625 18.04
2189 196.004333496094 4326.826171875 2.57
2190 197.012634277344 5415.9453125 3.22
2191 199.02751159668 3031.81616210938 1.8
2192 201.04370880127 17200.8422851562 10.22
2193 202.015258789062 14707.4057617188 8.73
2194 206.012451171875 10541.4848632812 6.26
2195 207.019973754883 17314.962890625 10.28
2196 208.028656005859 6188.95556640625 3.68
2197 209.879653930664 2802.0390625 1.66
2198 210.043609619141 38763.333984375 23.02
2199 212.058746337891 31749.2138671875 18.86
2200 214.049499511719 3524.46118164062 2.09
2201 216.12255859375 3983.77563476562 2.37
2202 220.028350830078 27485.8828125 16.32
2203 224.022994995117 39214.3447265625 23.29
2204 225.031646728516 4745.40576171875 2.82
2205 226.31071472168 2903.41137695312 1.72
2206 232.589385986328 3353.01708984375 1.99
2207 233.060745239258 14478.4443359375 8.6
2208 235.027847290039 17812.7006835938 10.58
2209 235.075042724609 10675.3815917969 6.34
2210 238.038345336914 112116.19140625 66.58
2211 242.033256530762 26456.486328125 15.71
2212 247.039764404297 10463.0517578125 6.21
2213 252.053573608398 3761.64624023438 2.23
2214 253.038848876953 11243.70703125 6.68
2215 256.048934936523 168380.69140625 100
2216 257.906707763672 2842.23803710938 1.69
2217 258.058746337891 2875.9072265625 1.71
2218 260.416839599609 3550.6279296875 2.11
2219 261.0546875 50311.10546875 29.88
2220 274.060211181641 10396.4326171875 6.17
2221 279.065093994141 38826.17578125 23.06
2222 279.905609130859 3107.13793945312 1.85
2223 280.049163818359 13564.6298828125 8.06
2224 280.126480102539 3986.17358398438 2.37
2225 302.081359863281 12904.4560546875 7.66
2226
2227 RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:NA
2228 MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343
2229 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
2230 XCMS groupid (grpid): 315
2231 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
2232 PK$NUM_PEAK: 64
2233 PK$PEAK: m/z int. rel.int.
2234 116.98596572876 61798.4921875 36.7
2235 120.081001281738 11129.6591796875 6.61
2236 122.500762939453 2979.67431640625 1.77
2237 123.669364929199 2818.08227539062 1.67
2238 124.297996520996 2718.25439453125 1.61
2239 126.041282653809 2491.48876953125 1.48
2240 134.996688842773 50228.63671875 29.83
2241 135.49528503418 2877.74267578125 1.71
2242 135.777297973633 2776.31372070312 1.65
2243 136.076446533203 2825.89599609375 1.68
2244 140.002098083496 10751.1904296875 6.39
2245 149.023277282715 8917.1533203125 5.3
2246 150.026840209961 13717.3823242188 8.15
2247 153.006996154785 5331.53100585938 3.17
2248 158.012390136719 19069.6362304688 11.33
2249 165.993629455566 13241.3037109375 7.86
2250 169.017456054688 13469.8449707031 8
2251 176.023086547852 3675.767578125 2.18
2252 181.017181396484 10685.3251953125 6.35
2253 183.033027648926 11589.2138671875 6.88
2254 183.073997497559 4341.4931640625 2.58
2255 184.004425048828 64257.958984375 38.16
2256 187.028060913086 20497.5346679688 12.17
2257 189.010116577148 3022.36352539062 1.79
2258 192.031799316406 21062.65234375 12.51
2259 192.032958984375 60132.24609375 35.71
2260 194.048889160156 30368.8994140625 18.04
2261 196.004333496094 4326.826171875 2.57
2262 197.012634277344 5415.9453125 3.22
2263 199.02751159668 3031.81616210938 1.8
2264 201.04370880127 17200.8422851562 10.22
2265 202.015258789062 14707.4057617188 8.73
2266 206.012451171875 10541.4848632812 6.26
2267 207.019973754883 17314.962890625 10.28
2268 208.028656005859 6188.95556640625 3.68
2269 209.879653930664 2802.0390625 1.66
2270 210.043609619141 38763.333984375 23.02
2271 212.058746337891 31749.2138671875 18.86
2272 214.049499511719 3524.46118164062 2.09
2273 216.12255859375 3983.77563476562 2.37
2274 220.028350830078 27485.8828125 16.32
2275 224.022994995117 39214.3447265625 23.29
2276 225.031646728516 4745.40576171875 2.82
2277 226.31071472168 2903.41137695312 1.72
2278 232.589385986328 3353.01708984375 1.99
2279 233.060745239258 14478.4443359375 8.6
2280 235.027847290039 17812.7006835938 10.58
2281 235.075042724609 10675.3815917969 6.34
2282 238.038345336914 112116.19140625 66.58
2283 242.033256530762 26456.486328125 15.71
2284 247.039764404297 10463.0517578125 6.21
2285 252.053573608398 3761.64624023438 2.23
2286 253.038848876953 11243.70703125 6.68
2287 256.048934936523 168380.69140625 100
2288 257.906707763672 2842.23803710938 1.69
2289 258.058746337891 2875.9072265625 1.71
2290 260.416839599609 3550.6279296875 2.11
2291 261.0546875 50311.10546875 29.88
2292 274.060211181641 10396.4326171875 6.17
2293 279.065093994141 38826.17578125 23.06
2294 279.905609130859 3107.13793945312 1.85
2295 280.049163818359 13564.6298828125 8.06
2296 280.126480102539 3986.17358398438 2.37
2297 302.081359863281 12904.4560546875 7.66
2298
2299 RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:NA
2300 MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442
2301 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038
2302 XCMS groupid (grpid): 320
2303 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
2304 PK$NUM_PEAK: 15
2305 PK$PEAK: m/z int. rel.int.
2306 101.264610290527 2750.7802734375 0.33
2307 103.054683685303 29620.525390625 3.51
2308 119.951507568359 2629.16333007812 0.31
2309 120.081024169922 843602.5625 100
2310 134.044914245605 4878.39013671875 0.58
2311 143.130569458008 2861.20629882812 0.34
2312 150.797470092773 2805.65991210938 0.33
2313 153.656585693359 2774.79541015625 0.33
2314 153.720336914062 3543.21435546875 0.42
2315 157.364059448242 2556.23803710938 0.3
2316 189.584426879883 3025.72802734375 0.36
2317 196.631576538086 2650.54321289062 0.31
2318 221.813919067383 2534.84301757812 0.3
2319 239.329803466797 2676.6943359375 0.32
2320 267.996520996094 2868.07666015625 0.34
2321
2322 RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:NA
2323 MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442
2324 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038
2325 XCMS groupid (grpid): 320
2326 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
2327 PK$NUM_PEAK: 15
2328 PK$PEAK: m/z int. rel.int.
2329 101.264610290527 2750.7802734375 0.33
2330 103.054683685303 29620.525390625 3.51
2331 119.951507568359 2629.16333007812 0.31
2332 120.081024169922 843602.5625 100
2333 134.044914245605 4878.39013671875 0.58
2334 143.130569458008 2861.20629882812 0.34
2335 150.797470092773 2805.65991210938 0.33
2336 153.656585693359 2774.79541015625 0.33
2337 153.720336914062 3543.21435546875 0.42
2338 157.364059448242 2556.23803710938 0.3
2339 189.584426879883 3025.72802734375 0.36
2340 196.631576538086 2650.54321289062 0.31
2341 221.813919067383 2534.84301757812 0.3
2342 239.329803466797 2676.6943359375 0.32
2343 267.996520996094 2868.07666015625 0.34
2344
2345 RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:NA
2346 MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311
2347 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
2348 XCMS groupid (grpid): 329
2349 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
2350 PK$NUM_PEAK: 10
2351 PK$PEAK: m/z int. rel.int.
2352 103.039367675781 34832.5 1.31
2353 110.035217285156 114180.3125 4.3
2354 110.071636199951 9775.0302734375 0.37
2355 115.039245605469 143172.0625 5.39
2356 128.045837402344 25904.94140625 0.98
2357 133.049606323242 164647.703125 6.2
2358 136.014129638672 190198.140625 7.16
2359 153.040679931641 2656807.5 100
2360 154.024673461914 285199.78125 10.73
2361 154.037750244141 3651.73815917969 0.14
2362
2363 RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:NA
2364 MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311
2365 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
2366 XCMS groupid (grpid): 329
2367 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
2368 PK$NUM_PEAK: 10
2369 PK$PEAK: m/z int. rel.int.
2370 103.039367675781 34832.5 1.31
2371 110.035217285156 114180.3125 4.3
2372 110.071636199951 9775.0302734375 0.37
2373 115.039245605469 143172.0625 5.39
2374 128.045837402344 25904.94140625 0.98
2375 133.049606323242 164647.703125 6.2
2376 136.014129638672 190198.140625 7.16
2377 153.040679931641 2656807.5 100
2378 154.024673461914 285199.78125 10.73
2379 154.037750244141 3651.73815917969 0.14
2380
2381 RECORD_TITLE: MZ:287.052 | RT:43.2 | grpid:332 | file:NA
2382 MS$FOCUSED_ION: PRECURSOR_M/Z 287.052049791825
2383 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
2384 XCMS groupid (grpid): 332
2385 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
2386 PK$NUM_PEAK: 12
2387 PK$PEAK: m/z int. rel.int.
2388 111.116577148438 2635.97485351562 3.74
2389 113.805793762207 2529.7333984375 3.59
2390 127.086990356445 3527.62426757812 5
2391 160.03483581543 3110.06176757812 4.41
2392 176.903930664062 2737.58935546875 3.88
2393 194.251007080078 2985.20288085938 4.23
2394 200.040542602539 2946.06127929688 4.18
2395 214.034713745117 5480.310546875 7.77
2396 230.111846923828 3778.5263671875 5.36
2397 269.040222167969 2981.3544921875 4.23
2398 287.050201416016 70541.3828125 100
2399 304.021636962891 2973.06982421875 4.21
2400
2401 RECORD_TITLE: MZ:287.052 | RT:43.2 | grpid:332 | file:NA
2402 MS$FOCUSED_ION: PRECURSOR_M/Z 287.052049791825
2403 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
2404 XCMS groupid (grpid): 332
2405 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
2406 PK$NUM_PEAK: 12
2407 PK$PEAK: m/z int. rel.int.
2408 111.116577148438 2635.97485351562 3.74
2409 113.805793762207 2529.7333984375 3.59
2410 127.086990356445 3527.62426757812 5
2411 160.03483581543 3110.06176757812 4.41
2412 176.903930664062 2737.58935546875 3.88
2413 194.251007080078 2985.20288085938 4.23
2414 200.040542602539 2946.06127929688 4.18
2415 214.034713745117 5480.310546875 7.77
2416 230.111846923828 3778.5263671875 5.36
2417 269.040222167969 2981.3544921875 4.23
2418 287.050201416016 70541.3828125 100
2419 304.021636962891 2973.06982421875 4.21
2420
2421 RECORD_TITLE: MZ:292.1947 | RT:44.8 | grpid:346 | file:NA
2422 MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624
2423 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376
2424 XCMS groupid (grpid): 346
2425 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
2426 PK$NUM_PEAK: 17
2427 PK$PEAK: m/z int. rel.int.
2428 112.08748626709 146886.8125 0.82
2429 112.094039916992 21488.705078125 0.12
2430 113.071746826172 19570.8203125 0.11
2431 114.102615356445 20782.029296875 0.12
2432 115.087265014648 22572.4765625 0.13
2433 116.070877075195 1167010.625 6.51
2434 118.086471557617 17936758 100
2435 130.088272094727 18935.30078125 0.11
2436 130.097534179688 535976.9375 2.99
2437 157.108123779297 159862.4375 0.89
2438 158.092407226562 499801.9375 2.79
2439 173.093551635742 16882.005859375 0.09
2440 175.118896484375 6728599.5 37.51
2441 248.061279296875 26782.0078125 0.15
2442 287.312866210938 15858.4033203125 0.09
2443 303.088562011719 14864.9921875 0.08
2444 309.474395751953 14699.423828125 0.08
2445
2446 RECORD_TITLE: MZ:292.1947 | RT:44.8 | grpid:346 | file:NA
2447 MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624
2448 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376
2449 XCMS groupid (grpid): 346
2450 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
2451 PK$NUM_PEAK: 17
2452 PK$PEAK: m/z int. rel.int.
2453 112.08748626709 146886.8125 0.82
2454 112.094039916992 21488.705078125 0.12
2455 113.071746826172 19570.8203125 0.11
2456 114.102615356445 20782.029296875 0.12
2457 115.087265014648 22572.4765625 0.13
2458 116.070877075195 1167010.625 6.51
2459 118.086471557617 17936758 100
2460 130.088272094727 18935.30078125 0.11
2461 130.097534179688 535976.9375 2.99
2462 157.108123779297 159862.4375 0.89
2463 158.092407226562 499801.9375 2.79
2464 173.093551635742 16882.005859375 0.09
2465 175.118896484375 6728599.5 37.51
2466 248.061279296875 26782.0078125 0.15
2467 287.312866210938 15858.4033203125 0.09
2468 303.088562011719 14864.9921875 0.08
2469 309.474395751953 14699.423828125 0.08
2470
2471 RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:NA
2472 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209
2473 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
2474 XCMS groupid (grpid): 350
2475 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
2476 PK$NUM_PEAK: 23
2477 PK$PEAK: m/z int. rel.int.
2478 100.039585113525 9444.572265625 2.1
2479 100.112510681152 4955.95324707031 1.1
2480 112.039520263672 31905.9140625 7.1
2481 127.039150238037 61312.3046875 13.64
2482 128.107162475586 42391.6171875 9.43
2483 132.102005004883 103454.9296875 23.01
2484 138.054862976074 10511.0197753906 2.34
2485 143.057632446289 38482.171875 8.56
2486 144.101860046387 65653.876953125 14.6
2487 145.049560546875 9926.17553710938 2.21
2488 156.065551757812 4761.87841796875 1.06
2489 161.068237304688 45802.732421875 10.19
2490 164.107009887695 19570.392578125 4.35
2491 168.101844787598 17490.9350585938 3.89
2492 170.117294311523 17648.171875 3.93
2493 182.117782592773 6638.52709960938 1.48
2494 194.117576599121 10761.9438476562 2.39
2495 210.112579345703 30784.28515625 6.85
2496 212.128120422363 113259.09375 25.19
2497 230.138610839844 449533.796875 100
2498 248.149200439453 51917.765625 11.55
2499 258.133483886719 262517.1796875 58.4
2500 276.143981933594 282184.421875 62.77
2501
2502 RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:NA
2503 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209
2504 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
2505 XCMS groupid (grpid): 350
2506 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
2507 PK$NUM_PEAK: 23
2508 PK$PEAK: m/z int. rel.int.
2509 100.039585113525 9444.572265625 2.1
2510 100.112510681152 4955.95324707031 1.1
2511 112.039520263672 31905.9140625 7.1
2512 127.039150238037 61312.3046875 13.64
2513 128.107162475586 42391.6171875 9.43
2514 132.102005004883 103454.9296875 23.01
2515 138.054862976074 10511.0197753906 2.34
2516 143.057632446289 38482.171875 8.56
2517 144.101860046387 65653.876953125 14.6
2518 145.049560546875 9926.17553710938 2.21
2519 156.065551757812 4761.87841796875 1.06
2520 161.068237304688 45802.732421875 10.19
2521 164.107009887695 19570.392578125 4.35
2522 168.101844787598 17490.9350585938 3.89
2523 170.117294311523 17648.171875 3.93
2524 182.117782592773 6638.52709960938 1.48
2525 194.117576599121 10761.9438476562 2.39
2526 210.112579345703 30784.28515625 6.85
2527 212.128120422363 113259.09375 25.19
2528 230.138610839844 449533.796875 100
2529 248.149200439453 51917.765625 11.55
2530 258.133483886719 262517.1796875 58.4
2531 276.143981933594 282184.421875 62.77
2532
2533 RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:NA
2534 MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131
2535 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
2536 XCMS groupid (grpid): 353
2537 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
2538 PK$NUM_PEAK: 17
2539 PK$PEAK: m/z int. rel.int.
2540 102.055332183838 142006.7578125 1.76
2541 103.047687530518 8375.70458984375 0.1
2542 103.054668426514 268094.84375 3.32
2543 120.080982208252 8079321.5 100
2544 130.049942016602 198549.390625 2.46
2545 131.049301147461 36250.283203125 0.45
2546 138.368667602539 5218.921875 0.06
2547 148.060356140137 534186.1875 6.61
2548 148.891082763672 5547.021484375 0.07
2549 177.852951049805 5688.75244140625 0.07
2550 186.091201782227 6964.56787109375 0.09
2551 249.123100280762 17289.486328125 0.21
2552 256.870849609375 6559.6240234375 0.08
2553 260.092071533203 5487.70556640625 0.07
2554 277.120513916016 6250.375 0.08
2555 288.727630615234 5923.0712890625 0.07
2556 295.128723144531 58788.61328125 0.73
2557
2558 RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:NA
2559 MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131
2560 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
2561 XCMS groupid (grpid): 353
2562 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
2563 PK$NUM_PEAK: 17
2564 PK$PEAK: m/z int. rel.int.
2565 102.055332183838 142006.7578125 1.76
2566 103.047687530518 8375.70458984375 0.1
2567 103.054668426514 268094.84375 3.32
2568 120.080982208252 8079321.5 100
2569 130.049942016602 198549.390625 2.46
2570 131.049301147461 36250.283203125 0.45
2571 138.368667602539 5218.921875 0.06
2572 148.060356140137 534186.1875 6.61
2573 148.891082763672 5547.021484375 0.07
2574 177.852951049805 5688.75244140625 0.07
2575 186.091201782227 6964.56787109375 0.09
2576 249.123100280762 17289.486328125 0.21
2577 256.870849609375 6559.6240234375 0.08
2578 260.092071533203 5487.70556640625 0.07
2579 277.120513916016 6250.375 0.08
2580 288.727630615234 5923.0712890625 0.07
2581 295.128723144531 58788.61328125 0.73
2582
2583 RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:NA
2584 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644
2585 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
2586 XCMS groupid (grpid): 354
2587 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
2588 PK$NUM_PEAK: 17
2589 PK$PEAK: m/z int. rel.int.
2590 104.107410430908 45445.0532226562 28.44
2591 110.071598052979 51516.23046875 32.24
2592 120.003589630127 9061.71264648438 5.67
2593 123.053497314453 3491.818359375 2.19
2594 134.01887512207 106217.15625 66.47
2595 136.075775146484 159790.208984375 100
2596 151.047775268555 36674.7578125 22.95
2597 152.031753540039 35819.25 22.42
2598 164.930152893066 28944.359375 18.11
2599 169.058418273926 38966.01171875 24.39
2600 169.094543457031 6104.97998046875 3.82
2601 180.001739501953 3172.265625 1.99
2602 180.903884887695 14926.0913085938 9.34
2603 253.0791015625 5362.046875 3.36
2604 280.089813232422 7840.12280273438 4.91
2605 281.073699951172 8634.50512695312 5.4
2606 298.06755065918 7433.56958007812 4.65
2607
2608 RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:NA
2609 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644
2610 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
2611 XCMS groupid (grpid): 354
2612 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
2613 PK$NUM_PEAK: 17
2614 PK$PEAK: m/z int. rel.int.
2615 104.107410430908 45445.0532226562 28.44
2616 110.071598052979 51516.23046875 32.24
2617 120.003589630127 9061.71264648438 5.67
2618 123.053497314453 3491.818359375 2.19
2619 134.01887512207 106217.15625 66.47
2620 136.075775146484 159790.208984375 100
2621 151.047775268555 36674.7578125 22.95
2622 152.031753540039 35819.25 22.42
2623 164.930152893066 28944.359375 18.11
2624 169.058418273926 38966.01171875 24.39
2625 169.094543457031 6104.97998046875 3.82
2626 180.001739501953 3172.265625 1.99
2627 180.903884887695 14926.0913085938 9.34
2628 253.0791015625 5362.046875 3.36
2629 280.089813232422 7840.12280273438 4.91
2630 281.073699951172 8634.50512695312 5.4
2631 298.06755065918 7433.56958007812 4.65
2632
2633 RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:NA
2634 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843
2635 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
2636 XCMS groupid (grpid): 369
2637 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
2638 PK$NUM_PEAK: 11
2639 PK$PEAK: m/z int. rel.int.
2640 111.092044830322 3689.33081054688 1.1
2641 116.070919036865 336741.171875 100
2642 159.112739562988 52682.78515625 15.64
2643 167.081245422363 3685.39794921875 1.09
2644 167.082145690918 4190.14318847656 1.24
2645 171.07633972168 4355.65686035156 1.29
2646 185.092567443848 8349.00219726562 2.48
2647 187.107933044434 19301.447265625 5.73
2648 189.086318969727 22890.203125 6.8
2649 203.102607727051 91094.42578125 27.05
2650 213.087280273438 7243.43408203125 2.15
2651
2652 RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:NA
2653 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843
2654 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
2655 XCMS groupid (grpid): 369
2656 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
2657 PK$NUM_PEAK: 11
2658 PK$PEAK: m/z int. rel.int.
2659 111.092044830322 3689.33081054688 1.1
2660 116.070919036865 336741.171875 100
2661 159.112739562988 52682.78515625 15.64
2662 167.081245422363 3685.39794921875 1.09
2663 167.082145690918 4190.14318847656 1.24
2664 171.07633972168 4355.65686035156 1.29
2665 185.092567443848 8349.00219726562 2.48
2666 187.107933044434 19301.447265625 5.73
2667 189.086318969727 22890.203125 6.8
2668 203.102607727051 91094.42578125 27.05
2669 213.087280273438 7243.43408203125 2.15
2670
2671 RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:NA
2672 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144
2673 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
2674 XCMS groupid (grpid): 373
2675 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
2676 PK$NUM_PEAK: 41
2677 PK$PEAK: m/z int. rel.int.
2678 101.071464538574 18300.72265625 15.38
2679 110.023998260498 48480.4204101562 40.75
2680 113.107967376709 3844.98352050781 3.23
2681 124.03946685791 13353.3503417969 11.22
2682 124.075870513916 5861.478515625 4.93
2683 127.050140380859 4493.58642578125 3.78
2684 129.066055297852 4448.10009765625 3.74
2685 129.102584838867 12039.0185546875 10.12
2686 130.049987792969 118967.69140625 100
2687 131.045135498047 25015.6328125 21.03
2688 138.091522216797 15838.521484375 13.31
2689 141.065841674805 13160.8203125 11.06
2690 141.102478027344 16653.923828125 14
2691 143.118049621582 114683.799316406 96.4
2692 147.076370239258 63123.45703125 53.06
2693 152.03392791748 4913.28955078125 4.13
2694 152.070350646973 12275.3500976562 10.32
2695 155.04541015625 5225.84326171875 4.39
2696 155.118179321289 7250.77001953125 6.09
2697 156.02904510498 104355.20703125 87.72
2698 157.097358703613 9219.17309570312 7.75
2699 158.092620849609 18440.1302490234 15.5
2700 169.060928344727 6712.3115234375 5.64
2701 170.044723510742 58722.150390625 49.36
2702 171.112854003906 12748.3640136719 10.72
2703 172.071853637695 12358.83984375 10.39
2704 173.055656433105 101685.10546875 85.47
2705 182.129089355469 23088.28125 19.41
2706 183.112991333008 70923.25 59.62
2707 186.087554931641 6614.74169921875 5.56
2708 187.071189880371 61023.685546875 51.29
2709 190.082206726074 87795.796875 73.8
2710 199.107192993164 6823.1240234375 5.74
2711 200.139785766602 12713.0029296875 10.69
2712 204.097816467285 67561.6640625 56.79
2713 211.107727050781 19553.7563476562 16.44
2714 223.107292175293 15609.9038085938 13.12
2715 228.134773254395 16161.6909179688 13.58
2716 258.145492553711 12506.9262695312 10.51
2717 261.076461791992 5600.09375 4.71
2718 285.155197143555 19601.1606445312 16.48
2719
2720 RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:NA
2721 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144
2722 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
2723 XCMS groupid (grpid): 373
2724 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
2725 PK$NUM_PEAK: 41
2726 PK$PEAK: m/z int. rel.int.
2727 101.071464538574 18300.72265625 15.38
2728 110.023998260498 48480.4204101562 40.75
2729 113.107967376709 3844.98352050781 3.23
2730 124.03946685791 13353.3503417969 11.22
2731 124.075870513916 5861.478515625 4.93
2732 127.050140380859 4493.58642578125 3.78
2733 129.066055297852 4448.10009765625 3.74
2734 129.102584838867 12039.0185546875 10.12
2735 130.049987792969 118967.69140625 100
2736 131.045135498047 25015.6328125 21.03
2737 138.091522216797 15838.521484375 13.31
2738 141.065841674805 13160.8203125 11.06
2739 141.102478027344 16653.923828125 14
2740 143.118049621582 114683.799316406 96.4
2741 147.076370239258 63123.45703125 53.06
2742 152.03392791748 4913.28955078125 4.13
2743 152.070350646973 12275.3500976562 10.32
2744 155.04541015625 5225.84326171875 4.39
2745 155.118179321289 7250.77001953125 6.09
2746 156.02904510498 104355.20703125 87.72
2747 157.097358703613 9219.17309570312 7.75
2748 158.092620849609 18440.1302490234 15.5
2749 169.060928344727 6712.3115234375 5.64
2750 170.044723510742 58722.150390625 49.36
2751 171.112854003906 12748.3640136719 10.72
2752 172.071853637695 12358.83984375 10.39
2753 173.055656433105 101685.10546875 85.47
2754 182.129089355469 23088.28125 19.41
2755 183.112991333008 70923.25 59.62
2756 186.087554931641 6614.74169921875 5.56
2757 187.071189880371 61023.685546875 51.29
2758 190.082206726074 87795.796875 73.8
2759 199.107192993164 6823.1240234375 5.74
2760 200.139785766602 12713.0029296875 10.69
2761 204.097816467285 67561.6640625 56.79
2762 211.107727050781 19553.7563476562 16.44
2763 223.107292175293 15609.9038085938 13.12
2764 228.134773254395 16161.6909179688 13.58
2765 258.145492553711 12506.9262695312 10.51
2766 261.076461791992 5600.09375 4.71
2767 285.155197143555 19601.1606445312 16.48
2768
2769 RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:NA
2770 MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271
2771 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
2772 XCMS groupid (grpid): 379
2773 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
2774 PK$NUM_PEAK: 39
2775 PK$PEAK: m/z int. rel.int.
2776 102.055488586426 3576.6201171875 2.29
2777 106.050338745117 60478.6015625 38.68
2778 112.64949798584 2889.20166015625 1.85
2779 114.09162902832 24265.951171875 15.52
2780 116.034889221191 3464.34204101562 2.22
2781 116.070892333984 42441.279296875 27.14
2782 118.086521148682 12694.5551757812 8.12
2783 120.065841674805 5843.3857421875 3.74
2784 125.10701751709 6236.45361328125 3.99
2785 125.107727050781 4460.64892578125 2.85
2786 143.08162689209 16575.1611328125 10.6
2787 145.061111450195 4047.91162109375 2.59
2788 155.118011474609 5382.689453125 3.44
2789 155.11897277832 3734.548828125 2.39
2790 157.060935974121 24250.25 15.51
2791 159.112808227539 156353.765625 100
2792 159.113739013672 3697.47241210938 2.36
2793 161.092155456543 34923.1943359375 22.34
2794 166.177749633789 2888.244140625 1.85
2795 171.077407836914 4816.36328125 3.08
2796 173.128448486328 89239.515625 57.08
2797 175.071128845215 43445.947265625 27.79
2798 183.112617492676 4955.513671875 3.17
2799 187.107650756836 12120.2392578125 7.75
2800 189.087104797363 19462.6240234375 12.45
2801 193.081977844238 92993.50390625 59.48
2802 198.921890258789 3008.00170898438 1.92
2803 201.123252868652 39084.212890625 25
2804 202.244415283203 3381.41357421875 2.16
2805 205.11808013916 20551.8833007812 13.14
2806 207.097396850586 3845.00024414062 2.46
2807 208.270767211914 3350.55541992188 2.14
2808 219.135238647461 3163.32836914062 2.02
2809 255.378860473633 3034.83129882812 1.94
2810 270.143188476562 3606.33642578125 2.31
2811 276.966583251953 3468.1474609375 2.22
2812 304.058044433594 3342.54663085938 2.14
2813 304.39501953125 3399.11840820312 2.17
2814 309.902038574219 3108.3212890625 1.99
2815
2816 RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:NA
2817 MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271
2818 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
2819 XCMS groupid (grpid): 379
2820 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
2821 PK$NUM_PEAK: 39
2822 PK$PEAK: m/z int. rel.int.
2823 102.055488586426 3576.6201171875 2.29
2824 106.050338745117 60478.6015625 38.68
2825 112.64949798584 2889.20166015625 1.85
2826 114.09162902832 24265.951171875 15.52
2827 116.034889221191 3464.34204101562 2.22
2828 116.070892333984 42441.279296875 27.14
2829 118.086521148682 12694.5551757812 8.12
2830 120.065841674805 5843.3857421875 3.74
2831 125.10701751709 6236.45361328125 3.99
2832 125.107727050781 4460.64892578125 2.85
2833 143.08162689209 16575.1611328125 10.6
2834 145.061111450195 4047.91162109375 2.59
2835 155.118011474609 5382.689453125 3.44
2836 155.11897277832 3734.548828125 2.39
2837 157.060935974121 24250.25 15.51
2838 159.112808227539 156353.765625 100
2839 159.113739013672 3697.47241210938 2.36
2840 161.092155456543 34923.1943359375 22.34
2841 166.177749633789 2888.244140625 1.85
2842 171.077407836914 4816.36328125 3.08
2843 173.128448486328 89239.515625 57.08
2844 175.071128845215 43445.947265625 27.79
2845 183.112617492676 4955.513671875 3.17
2846 187.107650756836 12120.2392578125 7.75
2847 189.087104797363 19462.6240234375 12.45
2848 193.081977844238 92993.50390625 59.48
2849 198.921890258789 3008.00170898438 1.92
2850 201.123252868652 39084.212890625 25
2851 202.244415283203 3381.41357421875 2.16
2852 205.11808013916 20551.8833007812 13.14
2853 207.097396850586 3845.00024414062 2.46
2854 208.270767211914 3350.55541992188 2.14
2855 219.135238647461 3163.32836914062 2.02
2856 255.378860473633 3034.83129882812 1.94
2857 270.143188476562 3606.33642578125 2.31
2858 276.966583251953 3468.1474609375 2.22
2859 304.058044433594 3342.54663085938 2.14
2860 304.39501953125 3399.11840820312 2.17
2861 309.902038574219 3108.3212890625 1.99
2862
2863 RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:NA
2864 MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812
2865 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
2866 XCMS groupid (grpid): 381
2867 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
2868 PK$NUM_PEAK: 14
2869 PK$PEAK: m/z int. rel.int.
2870 118.766929626465 2792.95947265625 0.21
2871 133.049362182617 4987.00708007812 0.38
2872 155.031463623047 6253.12939453125 0.48
2873 155.032363891602 3902.88134765625 0.3
2874 156.391296386719 3223.2578125 0.25
2875 173.128509521484 4659.6298828125 0.36
2876 174.131927490234 11407.2829589844 0.88
2877 175.022644042969 1303447.25 100
2878 193.032424926758 3446.2578125 0.26
2879 193.298492431641 2871.95751953125 0.22
2880 194.809097290039 2825.58129882812 0.22
2881 216.04899597168 19431.1591796875 1.49
2882 294.689575195312 3187.49096679688 0.24
2883 307.064880371094 112655.33203125 8.64
2884
2885 RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:NA
2886 MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812
2887 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
2888 XCMS groupid (grpid): 381
2889 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
2890 PK$NUM_PEAK: 14
2891 PK$PEAK: m/z int. rel.int.
2892 118.766929626465 2792.95947265625 0.21
2893 133.049362182617 4987.00708007812 0.38
2894 155.031463623047 6253.12939453125 0.48
2895 155.032363891602 3902.88134765625 0.3
2896 156.391296386719 3223.2578125 0.25
2897 173.128509521484 4659.6298828125 0.36
2898 174.131927490234 11407.2829589844 0.88
2899 175.022644042969 1303447.25 100
2900 193.032424926758 3446.2578125 0.26
2901 193.298492431641 2871.95751953125 0.22
2902 194.809097290039 2825.58129882812 0.22
2903 216.04899597168 19431.1591796875 1.49
2904 294.689575195312 3187.49096679688 0.24
2905 307.064880371094 112655.33203125 8.64
2906
2907 RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:NA
2908 MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354
2909 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
2910 XCMS groupid (grpid): 390
2911 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
2912 PK$NUM_PEAK: 8
2913 PK$PEAK: m/z int. rel.int.
2914 112.037281036377 85147.5859375 27.02
2915 136.075698852539 6109.5654296875 1.94
2916 140.068290710449 10018.8166503906 3.18
2917 150.052665710449 61469.9375 19.51
2918 211.104759216309 13888.5063476562 4.41
2919 221.125801086426 5436.90771484375 1.73
2920 239.136528015137 118789.87890625 37.69
2921 310.173461914062 315141.34375 100
2922
2923 RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:NA
2924 MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354
2925 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
2926 XCMS groupid (grpid): 390
2927 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
2928 PK$NUM_PEAK: 8
2929 PK$PEAK: m/z int. rel.int.
2930 112.037281036377 85147.5859375 27.02
2931 136.075698852539 6109.5654296875 1.94
2932 140.068290710449 10018.8166503906 3.18
2933 150.052665710449 61469.9375 19.51
2934 211.104759216309 13888.5063476562 4.41
2935 221.125801086426 5436.90771484375 1.73
2936 239.136528015137 118789.87890625 37.69
2937 310.173461914062 315141.34375 100
2938
2939 RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:NA
2940 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208
2941 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
2942 XCMS groupid (grpid): 391
2943 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
2944 PK$NUM_PEAK: 26
2945 PK$PEAK: m/z int. rel.int.
2946 102.055355072021 50134.0400390625 6.1
2947 107.04927444458 12013.4572753906 1.46
2948 119.049381256104 147124.9453125 17.91
2949 120.052787780762 10326.5603027344 1.26
2950 121.065071105957 11237.3334960938 1.37
2951 123.044284820557 212768.369140625 25.91
2952 125.071075439453 5314.79223632812 0.65
2953 130.049957275391 172159.390625 20.96
2954 131.053672790527 29080.9599609375 3.54
2955 136.075721740723 821289.8125 100
2956 137.060760498047 3881.92492675781 0.47
2957 137.079208374023 93793.65625 11.42
2958 147.043998718262 117812.943359375 14.34
2959 147.076271057129 46299.0361328125 5.64
2960 148.079872131348 27249.5419921875 3.32
2961 153.065826416016 16059.1528320312 1.96
2962 165.054618835449 473759.9296875 57.68
2963 182.081199645996 298031.328125 36.29
2964 202.086204528809 92862.9609375 11.31
2965 208.105644226074 6027.32958984375 0.73
2966 212.064224243164 40951.513671875 4.99
2967 247.107452392578 206649.390625 25.16
2968 248.09130859375 111737.50390625 13.61
2969 294.09651184082 75939.826171875 9.25
2970 311.131500244141 43559.3193359375 5.3
2971 311.137954711914 3476.56726074219 0.42
2972
2973 RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:NA
2974 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208
2975 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
2976 XCMS groupid (grpid): 391
2977 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
2978 PK$NUM_PEAK: 26
2979 PK$PEAK: m/z int. rel.int.
2980 102.055355072021 50134.0400390625 6.1
2981 107.04927444458 12013.4572753906 1.46
2982 119.049381256104 147124.9453125 17.91
2983 120.052787780762 10326.5603027344 1.26
2984 121.065071105957 11237.3334960938 1.37
2985 123.044284820557 212768.369140625 25.91
2986 125.071075439453 5314.79223632812 0.65
2987 130.049957275391 172159.390625 20.96
2988 131.053672790527 29080.9599609375 3.54
2989 136.075721740723 821289.8125 100
2990 137.060760498047 3881.92492675781 0.47
2991 137.079208374023 93793.65625 11.42
2992 147.043998718262 117812.943359375 14.34
2993 147.076271057129 46299.0361328125 5.64
2994 148.079872131348 27249.5419921875 3.32
2995 153.065826416016 16059.1528320312 1.96
2996 165.054618835449 473759.9296875 57.68
2997 182.081199645996 298031.328125 36.29
2998 202.086204528809 92862.9609375 11.31
2999 208.105644226074 6027.32958984375 0.73
3000 212.064224243164 40951.513671875 4.99
3001 247.107452392578 206649.390625 25.16
3002 248.09130859375 111737.50390625 13.61
3003 294.09651184082 75939.826171875 9.25
3004 311.131500244141 43559.3193359375 5.3
3005 311.137954711914 3476.56726074219 0.42
3006
3007 RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:NA
3008 MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203
3009 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
3010 XCMS groupid (grpid): 397
3011 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
3012 PK$NUM_PEAK: 19
3013 PK$PEAK: m/z int. rel.int.
3014 101.525428771973 4244.95068359375 35.51
3015 101.695213317871 3385.59912109375 28.32
3016 119.048828125 4152.005859375 34.74
3017 123.044132232666 3785.5224609375 31.67
3018 124.907073974609 4038.091796875 33.78
3019 126.253456115723 3662.13037109375 30.64
3020 130.359146118164 3944.45581054688 33
3021 136.075408935547 7209.80151367188 60.32
3022 145.595932006836 3384.28491210938 28.31
3023 150.716735839844 4027.36254882812 33.69
3024 165.054832458496 11952.9467773438 100
3025 182.080932617188 4217.93798828125 35.29
3026 183.308929443359 3979.28833007812 33.29
3027 190.214126586914 3634.75854492188 30.41
3028 275.897308349609 4505.84912109375 37.7
3029 285.324310302734 4988.541015625 41.73
3030 313.157730102539 5351.81689453125 44.77
3031 324.759063720703 3623.89794921875 30.32
3032 329.386474609375 3902.72241210938 32.65
3033
3034 RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:NA
3035 MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203
3036 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
3037 XCMS groupid (grpid): 397
3038 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
3039 PK$NUM_PEAK: 19
3040 PK$PEAK: m/z int. rel.int.
3041 101.525428771973 4244.95068359375 35.51
3042 101.695213317871 3385.59912109375 28.32
3043 119.048828125 4152.005859375 34.74
3044 123.044132232666 3785.5224609375 31.67
3045 124.907073974609 4038.091796875 33.78
3046 126.253456115723 3662.13037109375 30.64
3047 130.359146118164 3944.45581054688 33
3048 136.075408935547 7209.80151367188 60.32
3049 145.595932006836 3384.28491210938 28.31
3050 150.716735839844 4027.36254882812 33.69
3051 165.054832458496 11952.9467773438 100
3052 182.080932617188 4217.93798828125 35.29
3053 183.308929443359 3979.28833007812 33.29
3054 190.214126586914 3634.75854492188 30.41
3055 275.897308349609 4505.84912109375 37.7
3056 285.324310302734 4988.541015625 41.73
3057 313.157730102539 5351.81689453125 44.77
3058 324.759063720703 3623.89794921875 30.32
3059 329.386474609375 3902.72241210938 32.65
3060
3061 RECORD_TITLE: MZ:317.1788 | RT:69.2 | grpid:407 | file:NA
3062 MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594
3063 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026
3064 XCMS groupid (grpid): 407
3065 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
3066 PK$NUM_PEAK: 59
3067 PK$PEAK: m/z int. rel.int.
3068 100.000617980957 2764.93823242188 1.39
3069 101.071342468262 52776.33203125 26.46
3070 110.060340881348 24591.759765625 12.33
3071 111.924682617188 2987.87060546875 1.5
3072 113.071136474609 3521.54345703125 1.77
3073 113.107749938965 4745.8115234375 2.38
3074 116.03458404541 7157.07080078125 3.59
3075 118.086532592773 152523.0625 76.46
3076 124.039489746094 95420.796875 47.83
3077 124.0751953125 5830.203125 2.92
3078 125.355590820312 2952.05908203125 1.48
3079 127.08674621582 14919.6650390625 7.48
3080 129.065933227539 16939.873046875 8.49
3081 129.102073669434 5174.90893554688 2.59
3082 129.56950378418 3229.58862304688 1.62
3083 131.118225097656 17803.7077636719 8.92
3084 133.050811767578 7192.8984375 3.61
3085 133.060806274414 179811.671875 90.14
3086 138.091178894043 11768.0251464844 5.9
3087 141.065505981445 5540.62353515625 2.78
3088 141.102127075195 18097.263671875 9.07
3089 141.112274169922 3000.49243164062 1.5
3090 143.117965698242 4690.75146484375 2.35
3091 145.060546875 39804.20703125 19.95
3092 154.09748840332 199481.4375 100
3093 154.110397338867 6653.892578125 3.34
3094 155.015762329102 4930.830078125 2.47
3095 155.081466674805 134560.96875 67.46
3096 155.117683410645 9135.45166015625 4.58
3097 155.152099609375 3026.45239257812 1.52
3098 157.133438110352 94024.890625 47.13
3099 158.092193603516 6244.7109375 3.13
3100 169.060424804688 5067.861328125 2.54
3101 170.044631958008 96956.9140625 48.6
3102 172.10791015625 36266.9609375 18.18
3103 178.415512084961 2798.56494140625 1.4
3104 182.092483520508 98820.796875 49.54
3105 182.128387451172 56813.08203125 28.48
3106 183.076568603516 32172.50390625 16.13
3107 183.112602233887 49895.705078125 25.01
3108 185.128265380859 24880.546875 12.47
3109 186.08716583252 24211.0078125 12.14
3110 187.071311950684 88360.20703125 44.29
3111 189.123641967773 17734.556640625 8.89
3112 196.948913574219 2996.55834960938 1.5
3113 200.103057861328 19847.759765625 9.95
3114 200.139114379883 16344.5825195312 8.19
3115 201.124221801758 4613.8994140625 2.31
3116 204.097801208496 76574.49609375 38.39
3117 208.096878051758 5119.6318359375 2.57
3118 210.124572753906 14695.6591796875 7.37
3119 211.107757568359 18789.5859375 9.42
3120 225.123199462891 4797.7587890625 2.41
3121 228.134841918945 26519.537109375 13.29
3122 245.35807800293 3679.95971679688 1.84
3123 255.133773803711 6747.7666015625 3.38
3124 272.159423828125 10641.6845703125 5.33
3125 299.171508789062 68947.8515625 34.56
3126 317.116455078125 4209.64306640625 2.11
3127
3128 RECORD_TITLE: MZ:317.1788 | RT:69.2 | grpid:407 | file:NA
3129 MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594
3130 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026
3131 XCMS groupid (grpid): 407
3132 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
3133 PK$NUM_PEAK: 59
3134 PK$PEAK: m/z int. rel.int.
3135 100.000617980957 2764.93823242188 1.39
3136 101.071342468262 52776.33203125 26.46
3137 110.060340881348 24591.759765625 12.33
3138 111.924682617188 2987.87060546875 1.5
3139 113.071136474609 3521.54345703125 1.77
3140 113.107749938965 4745.8115234375 2.38
3141 116.03458404541 7157.07080078125 3.59
3142 118.086532592773 152523.0625 76.46
3143 124.039489746094 95420.796875 47.83
3144 124.0751953125 5830.203125 2.92
3145 125.355590820312 2952.05908203125 1.48
3146 127.08674621582 14919.6650390625 7.48
3147 129.065933227539 16939.873046875 8.49
3148 129.102073669434 5174.90893554688 2.59
3149 129.56950378418 3229.58862304688 1.62
3150 131.118225097656 17803.7077636719 8.92
3151 133.050811767578 7192.8984375 3.61
3152 133.060806274414 179811.671875 90.14
3153 138.091178894043 11768.0251464844 5.9
3154 141.065505981445 5540.62353515625 2.78
3155 141.102127075195 18097.263671875 9.07
3156 141.112274169922 3000.49243164062 1.5
3157 143.117965698242 4690.75146484375 2.35
3158 145.060546875 39804.20703125 19.95
3159 154.09748840332 199481.4375 100
3160 154.110397338867 6653.892578125 3.34
3161 155.015762329102 4930.830078125 2.47
3162 155.081466674805 134560.96875 67.46
3163 155.117683410645 9135.45166015625 4.58
3164 155.152099609375 3026.45239257812 1.52
3165 157.133438110352 94024.890625 47.13
3166 158.092193603516 6244.7109375 3.13
3167 169.060424804688 5067.861328125 2.54
3168 170.044631958008 96956.9140625 48.6
3169 172.10791015625 36266.9609375 18.18
3170 178.415512084961 2798.56494140625 1.4
3171 182.092483520508 98820.796875 49.54
3172 182.128387451172 56813.08203125 28.48
3173 183.076568603516 32172.50390625 16.13
3174 183.112602233887 49895.705078125 25.01
3175 185.128265380859 24880.546875 12.47
3176 186.08716583252 24211.0078125 12.14
3177 187.071311950684 88360.20703125 44.29
3178 189.123641967773 17734.556640625 8.89
3179 196.948913574219 2996.55834960938 1.5
3180 200.103057861328 19847.759765625 9.95
3181 200.139114379883 16344.5825195312 8.19
3182 201.124221801758 4613.8994140625 2.31
3183 204.097801208496 76574.49609375 38.39
3184 208.096878051758 5119.6318359375 2.57
3185 210.124572753906 14695.6591796875 7.37
3186 211.107757568359 18789.5859375 9.42
3187 225.123199462891 4797.7587890625 2.41
3188 228.134841918945 26519.537109375 13.29
3189 245.35807800293 3679.95971679688 1.84
3190 255.133773803711 6747.7666015625 3.38
3191 272.159423828125 10641.6845703125 5.33
3192 299.171508789062 68947.8515625 34.56
3193 317.116455078125 4209.64306640625 2.11
3194
3195 RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:NA
3196 MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627
3197 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
3198 XCMS groupid (grpid): 415
3199 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
3200 PK$NUM_PEAK: 33
3201 PK$PEAK: m/z int. rel.int.
3202 101.071388244629 143180.492919922 20.61
3203 102.055271148682 24799.04296875 3.57
3204 110.071514129639 4683.70764160156 0.67
3205 110.096813201904 52555.44140625 7.56
3206 112.075988769531 34526.7607421875 4.97
3207 112.112503051758 26669.7333984375 3.84
3208 113.071197509766 4852.32629394531 0.7
3209 118.086502075195 21080.421875 3.03
3210 120.065803527832 56865.564453125 8.19
3211 128.107093811035 220110.3671875 31.68
3212 129.102348327637 93544.12890625 13.46
3213 130.049896240234 14120.724609375 2.03
3214 130.086334228516 207334.921875 29.84
3215 138.09105682373 10252.4157714844 1.48
3216 141.065902709961 4718.63427734375 0.68
3217 142.122779846191 7076.05712890625 1.02
3218 144.102104187012 3472.76672363281 0.5
3219 155.117156982422 16230.1065673828 2.34
3220 155.118110656738 19353.3371582031 2.79
3221 157.097038269043 24982.0411376953 3.6
3222 159.076553344727 9673.98974609375 1.39
3223 173.128372192383 694732.190429688 100
3224 175.107643127441 98712.125 14.21
3225 183.112533569336 5188.830078125 0.75
3226 185.092224121094 11217.31640625 1.61
3227 187.144203186035 13531.6088867188 1.95
3228 201.123428344727 75863.087890625 10.92
3229 203.102951049805 40584.607421875 5.84
3230 207.097984313965 13394.4077148438 1.93
3231 219.133766174316 27715.28515625 3.99
3232 224.080978393555 4571.36254882812 0.66
3233 258.145965576172 26688.8759765625 3.84
3234 302.170928955078 15033.4965820312 2.16
3235
3236 RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:NA
3237 MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627
3238 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
3239 XCMS groupid (grpid): 415
3240 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
3241 PK$NUM_PEAK: 33
3242 PK$PEAK: m/z int. rel.int.
3243 101.071388244629 143180.492919922 20.61
3244 102.055271148682 24799.04296875 3.57
3245 110.071514129639 4683.70764160156 0.67
3246 110.096813201904 52555.44140625 7.56
3247 112.075988769531 34526.7607421875 4.97
3248 112.112503051758 26669.7333984375 3.84
3249 113.071197509766 4852.32629394531 0.7
3250 118.086502075195 21080.421875 3.03
3251 120.065803527832 56865.564453125 8.19
3252 128.107093811035 220110.3671875 31.68
3253 129.102348327637 93544.12890625 13.46
3254 130.049896240234 14120.724609375 2.03
3255 130.086334228516 207334.921875 29.84
3256 138.09105682373 10252.4157714844 1.48
3257 141.065902709961 4718.63427734375 0.68
3258 142.122779846191 7076.05712890625 1.02
3259 144.102104187012 3472.76672363281 0.5
3260 155.117156982422 16230.1065673828 2.34
3261 155.118110656738 19353.3371582031 2.79
3262 157.097038269043 24982.0411376953 3.6
3263 159.076553344727 9673.98974609375 1.39
3264 173.128372192383 694732.190429688 100
3265 175.107643127441 98712.125 14.21
3266 183.112533569336 5188.830078125 0.75
3267 185.092224121094 11217.31640625 1.61
3268 187.144203186035 13531.6088867188 1.95
3269 201.123428344727 75863.087890625 10.92
3270 203.102951049805 40584.607421875 5.84
3271 207.097984313965 13394.4077148438 1.93
3272 219.133766174316 27715.28515625 3.99
3273 224.080978393555 4571.36254882812 0.66
3274 258.145965576172 26688.8759765625 3.84
3275 302.170928955078 15033.4965820312 2.16
3276
3277 RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:NA
3278 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119
3279 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
3280 XCMS groupid (grpid): 423
3281 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
3282 PK$NUM_PEAK: 1
3283 PK$PEAK: m/z int. rel.int.
3284 323.039337158203 9602.89892578125 100
3285
3286 RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:NA
3287 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119
3288 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
3289 XCMS groupid (grpid): 423
3290 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
3291 PK$NUM_PEAK: 1
3292 PK$PEAK: m/z int. rel.int.
3293 323.039337158203 9602.89892578125 100
3294
3295 RECORD_TITLE: MZ:326.1474 | RT:97.7 | grpid:429 | file:NA
3296 MS$FOCUSED_ION: PRECURSOR_M/Z 326.147406045903
3297 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058
3298 XCMS groupid (grpid): 429
3299 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
3300 PK$NUM_PEAK: 8
3301 PK$PEAK: m/z int. rel.int.
3302 110.071594238281 18136.025390625 100
3303 111.771446228027 2785.8037109375 15.36
3304 117.990272521973 2784.25244140625 15.35
3305 156.076690673828 14272.5439453125 78.7
3306 165.825180053711 2898.11499023438 15.98
3307 202.852157592773 3820.03295898438 21.06
3308 255.132080078125 4374.06005859375 24.12
3309 309.125244140625 6484.82861328125 35.76
3310
3311 RECORD_TITLE: MZ:326.1474 | RT:97.7 | grpid:429 | file:NA
3312 MS$FOCUSED_ION: PRECURSOR_M/Z 326.147406045903
3313 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058
3314 XCMS groupid (grpid): 429
3315 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
3316 PK$NUM_PEAK: 8
3317 PK$PEAK: m/z int. rel.int.
3318 110.071594238281 18136.025390625 100
3319 111.771446228027 2785.8037109375 15.36
3320 117.990272521973 2784.25244140625 15.35
3321 156.076690673828 14272.5439453125 78.7
3322 165.825180053711 2898.11499023438 15.98
3323 202.852157592773 3820.03295898438 21.06
3324 255.132080078125 4374.06005859375 24.12
3325 309.125244140625 6484.82861328125 35.76
3326
3327 RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:NA
3328 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007
3329 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
3330 XCMS groupid (grpid): 443
3331 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
3332 PK$NUM_PEAK: 3
3333 PK$PEAK: m/z int. rel.int.
3334 102.05542755127 26123.17578125 50.58
3335 157.133659362793 51649.9677734375 100
3336 233.113418579102 43267.4111328125 83.77
3337
3338 RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:NA
3339 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007
3340 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
3341 XCMS groupid (grpid): 443
3342 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
3343 PK$NUM_PEAK: 3
3344 PK$PEAK: m/z int. rel.int.
3345 102.05542755127 26123.17578125 50.58
3346 157.133659362793 51649.9677734375 100
3347 233.113418579102 43267.4111328125 83.77
3348
3349 RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:NA
3350 MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283
3351 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
3352 XCMS groupid (grpid): 450
3353 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
3354 PK$NUM_PEAK: 18
3355 PK$PEAK: m/z int. rel.int.
3356 102.055393218994 28924.8486328125 15.37
3357 115.054626464844 5557.07958984375 2.95
3358 117.057487487793 6078.82861328125 3.23
3359 130.05005645752 4868.30004882812 2.59
3360 130.065124511719 96286.6640625 51.16
3361 132.081016540527 81510.7309570312 43.31
3362 142.065338134766 23379.9931640625 12.42
3363 144.080947875977 76872.9123535156 40.85
3364 159.091697692871 188204.9296875 100
3365 160.075492858887 27109.7802734375 14.4
3366 160.094924926758 11488.8818359375 6.1
3367 170.059936523438 126897.40625 67.43
3368 185.055725097656 4065.85803222656 2.16
3369 187.143844604492 3390.4921875 1.8
3370 188.070938110352 5657.86596679688 3.01
3371 290.107940673828 6866.68310546875 3.65
3372 299.102325439453 15749.515625 8.37
3373 317.112945556641 71396.86328125 37.94
3374
3375 RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:NA
3376 MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283
3377 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
3378 XCMS groupid (grpid): 450
3379 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
3380 PK$NUM_PEAK: 18
3381 PK$PEAK: m/z int. rel.int.
3382 102.055393218994 28924.8486328125 15.37
3383 115.054626464844 5557.07958984375 2.95
3384 117.057487487793 6078.82861328125 3.23
3385 130.05005645752 4868.30004882812 2.59
3386 130.065124511719 96286.6640625 51.16
3387 132.081016540527 81510.7309570312 43.31
3388 142.065338134766 23379.9931640625 12.42
3389 144.080947875977 76872.9123535156 40.85
3390 159.091697692871 188204.9296875 100
3391 160.075492858887 27109.7802734375 14.4
3392 160.094924926758 11488.8818359375 6.1
3393 170.059936523438 126897.40625 67.43
3394 185.055725097656 4065.85803222656 2.16
3395 187.143844604492 3390.4921875 1.8
3396 188.070938110352 5657.86596679688 3.01
3397 290.107940673828 6866.68310546875 3.65
3398 299.102325439453 15749.515625 8.37
3399 317.112945556641 71396.86328125 37.94
3400
3401 RECORD_TITLE: MZ:335.0717 | RT:37.1 | grpid:451 | file:NA
3402 MS$FOCUSED_ION: PRECURSOR_M/Z 335.071702758472
3403 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878
3404 XCMS groupid (grpid): 451
3405 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
3406 PK$NUM_PEAK: 23
3407 PK$PEAK: m/z int. rel.int.
3408 109.028854370117 77211.3671875 100
3409 112.417579650879 2861.51879882812 3.71
3410 116.994819641113 14928.2919921875 19.33
3411 120.833572387695 2670.53662109375 3.46
3412 124.93717956543 4491.90380859375 5.82
3413 127.038955688477 18605.169921875 24.1
3414 140.010711669922 17025.10546875 22.05
3415 142.948211669922 6705.46044921875 8.68
3416 145.049789428711 6557.4921875 8.49
3417 162.45671081543 3080.2978515625 3.99
3418 163.060287475586 22311.455078125 28.9
3419 164.930374145508 42782.25390625 55.41
3420 173.020812988281 63736.734375 82.55
3421 178.944793701172 22036.150390625 28.54
3422 215.009567260742 14709.431640625 19.05
3423 218.967132568359 51529.28515625 66.74
3424 236.957992553711 29484.544921875 38.19
3425 244.980163574219 4468.62158203125 5.79
3426 261.036590576172 47865.4765625 61.99
3427 273.154998779297 3246.16064453125 4.2
3428 276.924835205078 5296.65771484375 6.86
3429 316.950531005859 7445.36279296875 9.64
3430 335.071899414062 3603.01391601562 4.67
3431
3432 RECORD_TITLE: MZ:335.0717 | RT:37.1 | grpid:451 | file:NA
3433 MS$FOCUSED_ION: PRECURSOR_M/Z 335.071702758472
3434 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878
3435 XCMS groupid (grpid): 451
3436 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
3437 PK$NUM_PEAK: 23
3438 PK$PEAK: m/z int. rel.int.
3439 109.028854370117 77211.3671875 100
3440 112.417579650879 2861.51879882812 3.71
3441 116.994819641113 14928.2919921875 19.33
3442 120.833572387695 2670.53662109375 3.46
3443 124.93717956543 4491.90380859375 5.82
3444 127.038955688477 18605.169921875 24.1
3445 140.010711669922 17025.10546875 22.05
3446 142.948211669922 6705.46044921875 8.68
3447 145.049789428711 6557.4921875 8.49
3448 162.45671081543 3080.2978515625 3.99
3449 163.060287475586 22311.455078125 28.9
3450 164.930374145508 42782.25390625 55.41
3451 173.020812988281 63736.734375 82.55
3452 178.944793701172 22036.150390625 28.54
3453 215.009567260742 14709.431640625 19.05
3454 218.967132568359 51529.28515625 66.74
3455 236.957992553711 29484.544921875 38.19
3456 244.980163574219 4468.62158203125 5.79
3457 261.036590576172 47865.4765625 61.99
3458 273.154998779297 3246.16064453125 4.2
3459 276.924835205078 5296.65771484375 6.86
3460 316.950531005859 7445.36279296875 9.64
3461 335.071899414062 3603.01391601562 4.67
3462
3463 RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:NA
3464 MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949
3465 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
3466 XCMS groupid (grpid): 479
3467 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
3468 PK$NUM_PEAK: 27
3469 PK$PEAK: m/z int. rel.int.
3470 101.071472167969 40989.35546875 16.42
3471 102.055446624756 14464.6982421875 5.79
3472 106.050281524658 80382.76171875 32.2
3473 120.065902709961 40173.86328125 16.09
3474 129.066017150879 38798.3251953125 15.54
3475 129.102531433105 6366.61889648438 2.55
3476 130.050018310547 20780.3076171875 8.32
3477 131.117980957031 47030.1105957031 18.84
3478 133.060852050781 12427.3515625 4.98
3479 136.06169128418 84242.04296875 33.75
3480 138.091377258301 18406.2822265625 7.37
3481 147.076324462891 25436.30859375 10.19
3482 169.133491516113 34432.833984375 13.79
3483 173.128471374512 11148.4367675781 4.47
3484 183.112915039062 33628.2265625 13.47
3485 187.144172668457 29905.9438476562 11.98
3486 196.144470214844 249633.48046875 100
3487 197.128395080566 209243.3671875 83.82
3488 199.071243286133 18248.08203125 7.31
3489 200.139266967773 21929.404296875 8.78
3490 214.154937744141 81418.5380859375 32.62
3491 216.097778320312 94867.9609375 38
3492 217.08186340332 45287.48046875 18.14
3493 225.123306274414 23002.673828125 9.21
3494 228.134292602539 7546.26806640625 3.02
3495 234.108322143555 24262.263671875 9.72
3496 329.181365966797 16518.06640625 6.62
3497
3498 RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:NA
3499 MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949
3500 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
3501 XCMS groupid (grpid): 479
3502 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
3503 PK$NUM_PEAK: 27
3504 PK$PEAK: m/z int. rel.int.
3505 101.071472167969 40989.35546875 16.42
3506 102.055446624756 14464.6982421875 5.79
3507 106.050281524658 80382.76171875 32.2
3508 120.065902709961 40173.86328125 16.09
3509 129.066017150879 38798.3251953125 15.54
3510 129.102531433105 6366.61889648438 2.55
3511 130.050018310547 20780.3076171875 8.32
3512 131.117980957031 47030.1105957031 18.84
3513 133.060852050781 12427.3515625 4.98
3514 136.06169128418 84242.04296875 33.75
3515 138.091377258301 18406.2822265625 7.37
3516 147.076324462891 25436.30859375 10.19
3517 169.133491516113 34432.833984375 13.79
3518 173.128471374512 11148.4367675781 4.47
3519 183.112915039062 33628.2265625 13.47
3520 187.144172668457 29905.9438476562 11.98
3521 196.144470214844 249633.48046875 100
3522 197.128395080566 209243.3671875 83.82
3523 199.071243286133 18248.08203125 7.31
3524 200.139266967773 21929.404296875 8.78
3525 214.154937744141 81418.5380859375 32.62
3526 216.097778320312 94867.9609375 38
3527 217.08186340332 45287.48046875 18.14
3528 225.123306274414 23002.673828125 9.21
3529 228.134292602539 7546.26806640625 3.02
3530 234.108322143555 24262.263671875 9.72
3531 329.181365966797 16518.06640625 6.62
3532
3533 RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:NA
3534 MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513
3535 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
3536 XCMS groupid (grpid): 488
3537 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
3538 PK$NUM_PEAK: 22
3539 PK$PEAK: m/z int. rel.int.
3540 102.055809020996 3488.69775390625 0.63
3541 105.00089263916 16334.1181640625 2.95
3542 105.978267669678 15953.0170898438 2.88
3543 117.996109008789 6811.37060546875 1.23
3544 120.081089019775 12795.6015625 2.31
3545 122.027233123779 553120.8125 100
3546 130.050003051758 84061.3359375 15.2
3547 131.994018554688 4202.173828125 0.76
3548 153.06568145752 19282.65625 3.49
3549 155.081420898438 13185.5791015625 2.38
3550 159.02214050293 4183.79833984375 0.76
3551 177.999046325684 83820.31640625 15.15
3552 181.060920715332 10014.1801757812 1.81
3553 185.037872314453 57737.03515625 10.44
3554 195.025619506836 156542.8203125 28.3
3555 199.071296691895 32353.5556640625 5.85
3556 205.994338989258 13034.6630859375 2.36
3557 223.02042388916 75684.09375 13.68
3558 231.043304443359 212588.828125 38.43
3559 289.0302734375 27259.474609375 4.93
3560 289.031494140625 22851.3984375 4.13
3561 335.035797119141 6442.3271484375 1.16
3562
3563 RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:NA
3564 MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513
3565 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
3566 XCMS groupid (grpid): 488
3567 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
3568 PK$NUM_PEAK: 22
3569 PK$PEAK: m/z int. rel.int.
3570 102.055809020996 3488.69775390625 0.63
3571 105.00089263916 16334.1181640625 2.95
3572 105.978267669678 15953.0170898438 2.88
3573 117.996109008789 6811.37060546875 1.23
3574 120.081089019775 12795.6015625 2.31
3575 122.027233123779 553120.8125 100
3576 130.050003051758 84061.3359375 15.2
3577 131.994018554688 4202.173828125 0.76
3578 153.06568145752 19282.65625 3.49
3579 155.081420898438 13185.5791015625 2.38
3580 159.02214050293 4183.79833984375 0.76
3581 177.999046325684 83820.31640625 15.15
3582 181.060920715332 10014.1801757812 1.81
3583 185.037872314453 57737.03515625 10.44
3584 195.025619506836 156542.8203125 28.3
3585 199.071296691895 32353.5556640625 5.85
3586 205.994338989258 13034.6630859375 2.36
3587 223.02042388916 75684.09375 13.68
3588 231.043304443359 212588.828125 38.43
3589 289.0302734375 27259.474609375 4.93
3590 289.031494140625 22851.3984375 4.13
3591 335.035797119141 6442.3271484375 1.16
3592
3593 RECORD_TITLE: MZ:361.1381 | RT:70.6 | grpid:513 | file:NA
3594 MS$FOCUSED_ION: PRECURSOR_M/Z 361.138129803043
3595 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
3596 XCMS groupid (grpid): 513
3597 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
3598 PK$NUM_PEAK: 85
3599 PK$PEAK: m/z int. rel.int.
3600 100.039588928223 12111.5087890625 4.67
3601 107.049629211426 4299.3486328125 1.66
3602 110.023170471191 3329.40161132812 1.28
3603 113.107704162598 4920.34716796875 1.9
3604 116.034530639648 7970.45849609375 3.07
3605 116.070457458496 3458.05126953125 1.33
3606 116.985847473145 13577.693359375 5.23
3607 119.073257446289 52893.6640625 20.38
3608 130.049957275391 20132.3671875 7.76
3609 133.060897827148 144405.171875 55.65
3610 134.060043334961 17994.07421875 6.93
3611 134.981506347656 5619.01708984375 2.17
3612 135.068466186523 23966.64453125 9.24
3613 138.09162902832 13969.5419921875 5.38
3614 141.102188110352 37979.31640625 14.64
3615 143.118011474609 7567.67626953125 2.92
3616 147.076568603516 19166.4921875 7.39
3617 155.117233276367 6305.6201171875 2.43
3618 156.102005004883 36974.96875 14.25
3619 158.013305664062 4057.98681640625 1.56
3620 165.070190429688 5099.9306640625 1.97
3621 171.112991333008 4143.97216796875 1.6
3622 173.092239379883 15757.16796875 6.07
3623 179.085739135742 7024.31640625 2.71
3624 181.064788818359 5268.21240234375 2.03
3625 181.101837158203 5614.2802734375 2.16
3626 183.080139160156 12282.3447265625 4.73
3627 183.113555908203 29961.744140625 11.55
3628 184.096923828125 12666.150390625 4.88
3629 187.075881958008 4133.361328125 1.59
3630 187.142852783203 3805.51293945312 1.47
3631 188.072265625 11006.3916015625 4.24
3632 189.04345703125 4672.9296875 1.8
3633 191.085342407227 22742.767578125 8.76
3634 194.072357177734 13341.189453125 5.14
3635 195.080490112305 19792.763671875 7.63
3636 201.123229980469 259482.203125 100
3637 207.079467773438 39465.890625 15.21
3638 209.096343994141 56589.96875 21.81
3639 210.067993164062 4406.3505859375 1.7
3640 211.075164794922 20023.044921875 7.72
3641 213.090377807617 18122.58984375 6.98
3642 215.072402954102 3484.60229492188 1.34
3643 219.079452514648 26361.6953125 10.16
3644 221.060852050781 4412.328125 1.7
3645 222.067459106445 3540.63134765625 1.36
3646 223.074951171875 7758.408203125 2.99
3647 224.080169677734 7972.9208984375 3.07
3648 225.090362548828 25800.498046875 9.94
3649 229.083251953125 3768.3662109375 1.45
3650 229.118225097656 12735.6953125 4.91
3651 230.070190429688 5364.15283203125 2.07
3652 235.075057983398 126146.1484375 48.61
3653 237.090667724609 160906.78125 62.01
3654 239.069213867188 14495.7060546875 5.59
3655 240.101486206055 4774.25439453125 1.84
3656 241.085800170898 46825.71484375 18.05
3657 242.118072509766 7847.2568359375 3.02
3658 248.07975769043 6978.37646484375 2.69
3659 248.124008178711 5452.91552734375 2.1
3660 252.101409912109 75927.4921875 29.26
3661 253.086029052734 26955.53515625 10.39
3662 254.117233276367 172187.140625 66.36
3663 256.095886230469 16094.89453125 6.2
3664 256.129821777344 3579.3505859375 1.38
3665 257.084869384766 6229.66748046875 2.4
3666 263.070037841797 17579.080078125 6.77
3667 265.084991455078 22661.712890625 8.73
3668 269.128082275391 117529.4765625 45.29
3669 270.111968994141 75451.5546875 29.08
3670 271.095458984375 6631.2734375 2.56
3671 280.097412109375 8217.4287109375 3.17
3672 281.081176757812 37312.8984375 14.38
3673 281.109832763672 5784.72265625 2.23
3674 283.096374511719 65701.3984375 25.32
3675 298.107055664062 90345.890625 34.82
3676 299.091491699219 8044.08203125 3.1
3677 300.122497558594 13494.9658203125 5.2
3678 315.133636474609 233480.109375 89.98
3679 316.117401123047 35712.87890625 13.76
3680 319.153411865234 5623.4189453125 2.17
3681 327.087799072266 5716.10888671875 2.2
3682 343.513671875 4175.29833984375 1.61
3683 344.113220214844 18831.517578125 7.26
3684 361.139190673828 34313.515625 13.22
3685
3686 RECORD_TITLE: MZ:361.1381 | RT:70.6 | grpid:513 | file:NA
3687 MS$FOCUSED_ION: PRECURSOR_M/Z 361.138129803043
3688 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
3689 XCMS groupid (grpid): 513
3690 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
3691 PK$NUM_PEAK: 85
3692 PK$PEAK: m/z int. rel.int.
3693 100.039588928223 12111.5087890625 4.67
3694 107.049629211426 4299.3486328125 1.66
3695 110.023170471191 3329.40161132812 1.28
3696 113.107704162598 4920.34716796875 1.9
3697 116.034530639648 7970.45849609375 3.07
3698 116.070457458496 3458.05126953125 1.33
3699 116.985847473145 13577.693359375 5.23
3700 119.073257446289 52893.6640625 20.38
3701 130.049957275391 20132.3671875 7.76
3702 133.060897827148 144405.171875 55.65
3703 134.060043334961 17994.07421875 6.93
3704 134.981506347656 5619.01708984375 2.17
3705 135.068466186523 23966.64453125 9.24
3706 138.09162902832 13969.5419921875 5.38
3707 141.102188110352 37979.31640625 14.64
3708 143.118011474609 7567.67626953125 2.92
3709 147.076568603516 19166.4921875 7.39
3710 155.117233276367 6305.6201171875 2.43
3711 156.102005004883 36974.96875 14.25
3712 158.013305664062 4057.98681640625 1.56
3713 165.070190429688 5099.9306640625 1.97
3714 171.112991333008 4143.97216796875 1.6
3715 173.092239379883 15757.16796875 6.07
3716 179.085739135742 7024.31640625 2.71
3717 181.064788818359 5268.21240234375 2.03
3718 181.101837158203 5614.2802734375 2.16
3719 183.080139160156 12282.3447265625 4.73
3720 183.113555908203 29961.744140625 11.55
3721 184.096923828125 12666.150390625 4.88
3722 187.075881958008 4133.361328125 1.59
3723 187.142852783203 3805.51293945312 1.47
3724 188.072265625 11006.3916015625 4.24
3725 189.04345703125 4672.9296875 1.8
3726 191.085342407227 22742.767578125 8.76
3727 194.072357177734 13341.189453125 5.14
3728 195.080490112305 19792.763671875 7.63
3729 201.123229980469 259482.203125 100
3730 207.079467773438 39465.890625 15.21
3731 209.096343994141 56589.96875 21.81
3732 210.067993164062 4406.3505859375 1.7
3733 211.075164794922 20023.044921875 7.72
3734 213.090377807617 18122.58984375 6.98
3735 215.072402954102 3484.60229492188 1.34
3736 219.079452514648 26361.6953125 10.16
3737 221.060852050781 4412.328125 1.7
3738 222.067459106445 3540.63134765625 1.36
3739 223.074951171875 7758.408203125 2.99
3740 224.080169677734 7972.9208984375 3.07
3741 225.090362548828 25800.498046875 9.94
3742 229.083251953125 3768.3662109375 1.45
3743 229.118225097656 12735.6953125 4.91
3744 230.070190429688 5364.15283203125 2.07
3745 235.075057983398 126146.1484375 48.61
3746 237.090667724609 160906.78125 62.01
3747 239.069213867188 14495.7060546875 5.59
3748 240.101486206055 4774.25439453125 1.84
3749 241.085800170898 46825.71484375 18.05
3750 242.118072509766 7847.2568359375 3.02
3751 248.07975769043 6978.37646484375 2.69
3752 248.124008178711 5452.91552734375 2.1
3753 252.101409912109 75927.4921875 29.26
3754 253.086029052734 26955.53515625 10.39
3755 254.117233276367 172187.140625 66.36
3756 256.095886230469 16094.89453125 6.2
3757 256.129821777344 3579.3505859375 1.38
3758 257.084869384766 6229.66748046875 2.4
3759 263.070037841797 17579.080078125 6.77
3760 265.084991455078 22661.712890625 8.73
3761 269.128082275391 117529.4765625 45.29
3762 270.111968994141 75451.5546875 29.08
3763 271.095458984375 6631.2734375 2.56
3764 280.097412109375 8217.4287109375 3.17
3765 281.081176757812 37312.8984375 14.38
3766 281.109832763672 5784.72265625 2.23
3767 283.096374511719 65701.3984375 25.32
3768 298.107055664062 90345.890625 34.82
3769 299.091491699219 8044.08203125 3.1
3770 300.122497558594 13494.9658203125 5.2
3771 315.133636474609 233480.109375 89.98
3772 316.117401123047 35712.87890625 13.76
3773 319.153411865234 5623.4189453125 2.17
3774 327.087799072266 5716.10888671875 2.2
3775 343.513671875 4175.29833984375 1.61
3776 344.113220214844 18831.517578125 7.26
3777 361.139190673828 34313.515625 13.22
3778
3779 RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:NA
3780 MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631
3781 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
3782 XCMS groupid (grpid): 515
3783 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
3784 PK$NUM_PEAK: 28
3785 PK$PEAK: m/z int. rel.int.
3786 101.071460723877 22447.7890625 9.82
3787 102.055389404297 124352.671875 54.37
3788 102.202476501465 3083.99609375 1.35
3789 112.222114562988 3042.80590820312 1.33
3790 116.071235656738 6828.22705078125 2.99
3791 120.06575012207 122754.9296875 53.68
3792 130.049751281738 29039.6904296875 12.7
3793 140.07054901123 11533.4318847656 5.04
3794 142.122718811035 10574.3703613281 4.62
3795 143.118179321289 3994.87170410156 1.75
3796 148.060852050781 4624.80590820312 2.02
3797 152.107116699219 3751.466796875 1.64
3798 154.849838256836 3004.14819335938 1.31
3799 169.06022644043 4621.54443359375 2.02
3800 170.118118286133 7709.37158203125 3.37
3801 185.092147827148 11393.6999511719 4.98
3802 187.144096374512 105053.1640625 45.94
3803 197.129096984863 10520.5854492188 4.6
3804 202.127166748047 4503.88134765625 1.97
3805 213.086868286133 78922.734375 34.51
3806 215.138969421387 228697.65625 100
3807 231.097595214844 136025.984375 59.48
3808 231.119110107422 6252.3779296875 2.73
3809 231.143371582031 3239.9208984375 1.42
3810 238.79475402832 3672.62524414062 1.61
3811 242.328903198242 3181.13891601562 1.39
3812 243.1337890625 47365.04296875 20.71
3813 249.107627868652 8284.73291015625 3.62
3814
3815 RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:NA
3816 MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631
3817 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
3818 XCMS groupid (grpid): 515
3819 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
3820 PK$NUM_PEAK: 28
3821 PK$PEAK: m/z int. rel.int.
3822 101.071460723877 22447.7890625 9.82
3823 102.055389404297 124352.671875 54.37
3824 102.202476501465 3083.99609375 1.35
3825 112.222114562988 3042.80590820312 1.33
3826 116.071235656738 6828.22705078125 2.99
3827 120.06575012207 122754.9296875 53.68
3828 130.049751281738 29039.6904296875 12.7
3829 140.07054901123 11533.4318847656 5.04
3830 142.122718811035 10574.3703613281 4.62
3831 143.118179321289 3994.87170410156 1.75
3832 148.060852050781 4624.80590820312 2.02
3833 152.107116699219 3751.466796875 1.64
3834 154.849838256836 3004.14819335938 1.31
3835 169.06022644043 4621.54443359375 2.02
3836 170.118118286133 7709.37158203125 3.37
3837 185.092147827148 11393.6999511719 4.98
3838 187.144096374512 105053.1640625 45.94
3839 197.129096984863 10520.5854492188 4.6
3840 202.127166748047 4503.88134765625 1.97
3841 213.086868286133 78922.734375 34.51
3842 215.138969421387 228697.65625 100
3843 231.097595214844 136025.984375 59.48
3844 231.119110107422 6252.3779296875 2.73
3845 231.143371582031 3239.9208984375 1.42
3846 238.79475402832 3672.62524414062 1.61
3847 242.328903198242 3181.13891601562 1.39
3848 243.1337890625 47365.04296875 20.71
3849 249.107627868652 8284.73291015625 3.62
3850
3851 RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:NA
3852 MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281
3853 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
3854 XCMS groupid (grpid): 518
3855 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
3856 PK$NUM_PEAK: 20
3857 PK$PEAK: m/z int. rel.int.
3858 100.313407897949 6955.587890625 2.25
3859 103.620452880859 5906.43359375 1.91
3860 119.049404144287 67519.607421875 21.83
3861 120.495223999023 7355.00341796875 2.38
3862 123.0442237854 108176.8671875 34.98
3863 124.589881896973 6751.685546875 2.18
3864 136.075706481934 309278.046875 100
3865 147.044059753418 50436.212890625 16.31
3866 152.85009765625 7171.017578125 2.32
3867 160.325393676758 6112.95458984375 1.98
3868 165.054527282715 239925.640625 77.58
3869 182.081161499023 135656.0546875 43.86
3870 215.139312744141 8024.45361328125 2.59
3871 216.112907409668 12928.3149414062 4.18
3872 216.143112182617 8893.7724609375 2.88
3873 246.316207885742 5869.61962890625 1.9
3874 253.381652832031 6271.06396484375 2.03
3875 351.907806396484 7833.08203125 2.53
3876 353.493469238281 6891.98046875 2.23
3877 362.615264892578 7317.9599609375 2.37
3878
3879 RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:NA
3880 MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281
3881 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
3882 XCMS groupid (grpid): 518
3883 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
3884 PK$NUM_PEAK: 20
3885 PK$PEAK: m/z int. rel.int.
3886 100.313407897949 6955.587890625 2.25
3887 103.620452880859 5906.43359375 1.91
3888 119.049404144287 67519.607421875 21.83
3889 120.495223999023 7355.00341796875 2.38
3890 123.0442237854 108176.8671875 34.98
3891 124.589881896973 6751.685546875 2.18
3892 136.075706481934 309278.046875 100
3893 147.044059753418 50436.212890625 16.31
3894 152.85009765625 7171.017578125 2.32
3895 160.325393676758 6112.95458984375 1.98
3896 165.054527282715 239925.640625 77.58
3897 182.081161499023 135656.0546875 43.86
3898 215.139312744141 8024.45361328125 2.59
3899 216.112907409668 12928.3149414062 4.18
3900 216.143112182617 8893.7724609375 2.88
3901 246.316207885742 5869.61962890625 1.9
3902 253.381652832031 6271.06396484375 2.03
3903 351.907806396484 7833.08203125 2.53
3904 353.493469238281 6891.98046875 2.23
3905 362.615264892578 7317.9599609375 2.37
3906
3907 RECORD_TITLE: MZ:369.1509 | RT:118.6 | grpid:537 | file:NA
3908 MS$FOCUSED_ION: PRECURSOR_M/Z 369.150928816373
3909 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076
3910 XCMS groupid (grpid): 537
3911 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
3912 PK$NUM_PEAK: 5
3913 PK$PEAK: m/z int. rel.int.
3914 113.532424926758 3462.68896484375 100
3915 117.139762878418 3111.56518554688 89.86
3916 141.411041259766 2775.10424804688 80.14
3917 159.579620361328 2853.40112304688 82.4
3918 165.934677124023 2729.99926757812 78.84
3919
3920 RECORD_TITLE: MZ:369.1509 | RT:118.6 | grpid:537 | file:NA
3921 MS$FOCUSED_ION: PRECURSOR_M/Z 369.150928816373
3922 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076
3923 XCMS groupid (grpid): 537
3924 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
3925 PK$NUM_PEAK: 5
3926 PK$PEAK: m/z int. rel.int.
3927 113.532424926758 3462.68896484375 100
3928 117.139762878418 3111.56518554688 89.86
3929 141.411041259766 2775.10424804688 80.14
3930 159.579620361328 2853.40112304688 82.4
3931 165.934677124023 2729.99926757812 78.84
3932
3933 RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:NA
3934 MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947
3935 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
3936 XCMS groupid (grpid): 551
3937 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
3938 PK$NUM_PEAK: 17
3939 PK$PEAK: m/z int. rel.int.
3940 101.071418762207 13405.0166015625 20.94
3941 102.055389404297 19491.09765625 30.45
3942 129.066070556641 7568.572265625 11.82
3943 129.102325439453 13277.869140625 20.74
3944 130.049949645996 64014.865234375 100
3945 133.060836791992 14907.283203125 23.29
3946 134.044883728027 8920.19677734375 13.93
3947 138.09130859375 3732.62670898438 5.83
3948 141.102401733398 13211.5419921875 20.64
3949 147.076400756836 52952.89453125 82.72
3950 148.060424804688 4422.49047851562 6.91
3951 183.113243103027 9372.2578125 14.64
3952 196.144485473633 17163.5512695312 26.81
3953 197.12858581543 21672.10546875 33.85
3954 200.139236450195 11779.333984375 18.4
3955 201.123420715332 28117.728515625 43.92
3956 229.118255615234 7021.28491210938 10.97
3957
3958 RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:NA
3959 MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947
3960 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
3961 XCMS groupid (grpid): 551
3962 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
3963 PK$NUM_PEAK: 17
3964 PK$PEAK: m/z int. rel.int.
3965 101.071418762207 13405.0166015625 20.94
3966 102.055389404297 19491.09765625 30.45
3967 129.066070556641 7568.572265625 11.82
3968 129.102325439453 13277.869140625 20.74
3969 130.049949645996 64014.865234375 100
3970 133.060836791992 14907.283203125 23.29
3971 134.044883728027 8920.19677734375 13.93
3972 138.09130859375 3732.62670898438 5.83
3973 141.102401733398 13211.5419921875 20.64
3974 147.076400756836 52952.89453125 82.72
3975 148.060424804688 4422.49047851562 6.91
3976 183.113243103027 9372.2578125 14.64
3977 196.144485473633 17163.5512695312 26.81
3978 197.12858581543 21672.10546875 33.85
3979 200.139236450195 11779.333984375 18.4
3980 201.123420715332 28117.728515625 43.92
3981 229.118255615234 7021.28491210938 10.97
3982
3983 RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:NA
3984 MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203
3985 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
3986 XCMS groupid (grpid): 596
3987 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
3988 PK$NUM_PEAK: 29
3989 PK$PEAK: m/z int. rel.int.
3990 102.766708374023 3929.609375 7.5
3991 117.806762695312 3366.19604492188 6.43
3992 118.686012268066 3622.3388671875 6.91
3993 123.743171691895 3217.89379882812 6.14
3994 125.071136474609 12022.4211425781 22.95
3995 128.317962646484 2899.56469726562 5.53
3996 136.075866699219 23457.38671875 44.78
3997 142.836349487305 3245.5166015625 6.2
3998 147.454162597656 3399.47290039062 6.49
3999 151.377349853516 3015.4287109375 5.76
4000 155.045272827148 3647.17114257812 6.96
4001 165.054244995117 5754.60986328125 10.98
4002 167.081008911133 6179.26220703125 11.8
4003 167.082138061523 5944.7177734375 11.35
4004 175.066543579102 3524.22631835938 6.73
4005 182.081329345703 4438.41357421875 8.47
4006 185.092002868652 52388.046875 100
4007 196.059860229492 4624.06640625 8.83
4008 196.061447143555 4606.38916015625 8.79
4009 211.785034179688 3312.98022460938 6.32
4010 213.086883544922 6513.75048828125 12.43
4011 243.112808227539 6943.72216796875 13.25
4012 243.903228759766 3231.54345703125 6.17
4013 279.134262084961 20368.2421875 38.88
4014 317.111999511719 7535.61669921875 14.38
4015 317.114227294922 13560.7890625 25.89
4016 359.123138427734 5193.3125 9.91
4017 359.126098632812 3799.70556640625 7.25
4018 394.346771240234 3509.42309570312 6.7
4019
4020 RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:NA
4021 MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203
4022 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
4023 XCMS groupid (grpid): 596
4024 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
4025 PK$NUM_PEAK: 29
4026 PK$PEAK: m/z int. rel.int.
4027 102.766708374023 3929.609375 7.5
4028 117.806762695312 3366.19604492188 6.43
4029 118.686012268066 3622.3388671875 6.91
4030 123.743171691895 3217.89379882812 6.14
4031 125.071136474609 12022.4211425781 22.95
4032 128.317962646484 2899.56469726562 5.53
4033 136.075866699219 23457.38671875 44.78
4034 142.836349487305 3245.5166015625 6.2
4035 147.454162597656 3399.47290039062 6.49
4036 151.377349853516 3015.4287109375 5.76
4037 155.045272827148 3647.17114257812 6.96
4038 165.054244995117 5754.60986328125 10.98
4039 167.081008911133 6179.26220703125 11.8
4040 167.082138061523 5944.7177734375 11.35
4041 175.066543579102 3524.22631835938 6.73
4042 182.081329345703 4438.41357421875 8.47
4043 185.092002868652 52388.046875 100
4044 196.059860229492 4624.06640625 8.83
4045 196.061447143555 4606.38916015625 8.79
4046 211.785034179688 3312.98022460938 6.32
4047 213.086883544922 6513.75048828125 12.43
4048 243.112808227539 6943.72216796875 13.25
4049 243.903228759766 3231.54345703125 6.17
4050 279.134262084961 20368.2421875 38.88
4051 317.111999511719 7535.61669921875 14.38
4052 317.114227294922 13560.7890625 25.89
4053 359.123138427734 5193.3125 9.91
4054 359.126098632812 3799.70556640625 7.25
4055 394.346771240234 3509.42309570312 6.7
4056
4057 RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:NA
4058 MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436
4059 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
4060 XCMS groupid (grpid): 612
4061 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
4062 PK$NUM_PEAK: 21
4063 PK$PEAK: m/z int. rel.int.
4064 100.988891601562 43947.080078125 1.04
4065 116.995010375977 136892.984375 3.25
4066 124.999862670898 51841.46484375 1.23
4067 136.999862670898 251506.359375 5.98
4068 140.010749816895 95939.6484375 2.28
4069 155.01033782959 4206829.6328125 100
4070 156.013954162598 17596.9311523438 0.42
4071 157.014739990234 87486.65625 2.08
4072 173.020874023438 343220.576416016 8.16
4073 175.025650024414 10171.7297363281 0.24
4074 178.950508117676 33158.3759765625 0.79
4075 196.037071228027 49913.736328125 1.19
4076 211.036468505859 265916.063476562 6.32
4077 216.965675354004 142565.0078125 3.39
4078 229.04704284668 499441.21875 11.87
4079 231.051681518555 5354.7197265625 0.13
4080 234.9765625 620313.9375 14.75
4081 236.981048583984 5037.50830078125 0.12
4082 247.057487487793 131127.1796875 3.12
4083 291.002975463867 203816.6875 4.84
4084 309.013046264648 24559.9672851562 0.58
4085
4086 RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:NA
4087 MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436
4088 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
4089 XCMS groupid (grpid): 612
4090 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
4091 PK$NUM_PEAK: 21
4092 PK$PEAK: m/z int. rel.int.
4093 100.988891601562 43947.080078125 1.04
4094 116.995010375977 136892.984375 3.25
4095 124.999862670898 51841.46484375 1.23
4096 136.999862670898 251506.359375 5.98
4097 140.010749816895 95939.6484375 2.28
4098 155.01033782959 4206829.6328125 100
4099 156.013954162598 17596.9311523438 0.42
4100 157.014739990234 87486.65625 2.08
4101 173.020874023438 343220.576416016 8.16
4102 175.025650024414 10171.7297363281 0.24
4103 178.950508117676 33158.3759765625 0.79
4104 196.037071228027 49913.736328125 1.19
4105 211.036468505859 265916.063476562 6.32
4106 216.965675354004 142565.0078125 3.39
4107 229.04704284668 499441.21875 11.87
4108 231.051681518555 5354.7197265625 0.13
4109 234.9765625 620313.9375 14.75
4110 236.981048583984 5037.50830078125 0.12
4111 247.057487487793 131127.1796875 3.12
4112 291.002975463867 203816.6875 4.84
4113 309.013046264648 24559.9672851562 0.58
4114
4115 RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:NA
4116 MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703
4117 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204
4118 XCMS groupid (grpid): 618
4119 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
4120 PK$NUM_PEAK: 12
4121 PK$PEAK: m/z int. rel.int.
4122 136.051010131836 4214.84375 1.59
4123 136.061767578125 170576.3046875 64.29
4124 137.045783996582 265340.859375 100
4125 149.350723266602 2960.25122070312 1.12
4126 152.028915405273 3706.61962890625 1.4
4127 155.559341430664 3138.55590820312 1.18
4128 176.857574462891 3244.943359375 1.22
4129 191.558868408203 3635.75805664062 1.37
4130 207.745498657227 2866.4462890625 1.08
4131 215.409362792969 3903.9443359375 1.47
4132 254.295944213867 4236.8359375 1.6
4133 305.455352783203 3670.34033203125 1.38
4134
4135 RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:NA
4136 MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703
4137 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204
4138 XCMS groupid (grpid): 618
4139 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
4140 PK$NUM_PEAK: 12
4141 PK$PEAK: m/z int. rel.int.
4142 136.051010131836 4214.84375 1.59
4143 136.061767578125 170576.3046875 64.29
4144 137.045783996582 265340.859375 100
4145 149.350723266602 2960.25122070312 1.12
4146 152.028915405273 3706.61962890625 1.4
4147 155.559341430664 3138.55590820312 1.18
4148 176.857574462891 3244.943359375 1.22
4149 191.558868408203 3635.75805664062 1.37
4150 207.745498657227 2866.4462890625 1.08
4151 215.409362792969 3903.9443359375 1.47
4152 254.295944213867 4236.8359375 1.6
4153 305.455352783203 3670.34033203125 1.38
4154
4155 RECORD_TITLE: MZ:407.2046 | RT:72.2 | grpid:625 | file:NA
4156 MS$FOCUSED_ION: PRECURSOR_M/Z 407.204554471595
4157 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
4158 XCMS groupid (grpid): 625
4159 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
4160 PK$NUM_PEAK: 31
4161 PK$PEAK: m/z int. rel.int.
4162 102.055419921875 29241.109375 5.9
4163 104.053215026855 36839.7578125 7.44
4164 109.02864074707 18452.52734375 3.72
4165 111.270988464355 3561.50805664062 0.72
4166 116.052536010742 3233.939453125 0.65
4167 116.070777893066 13699.947265625 2.77
4168 126.055152893066 96099.703125 19.4
4169 127.451728820801 3604.42553710938 0.73
4170 130.050262451172 4331.92431640625 0.87
4171 132.102096557617 40127.29296875 8.1
4172 138.054977416992 495429.3125 100
4173 143.08235168457 5169.75390625 1.04
4174 144.0654296875 110722.25 22.35
4175 144.076126098633 5807.7001953125 1.17
4176 159.075912475586 12614.484375 2.55
4177 161.074722290039 4780.4208984375 0.96
4178 163.027908325195 3617.16259765625 0.73
4179 168.065414428711 104829.1171875 21.16
4180 171.076583862305 7918.15283203125 1.6
4181 173.12809753418 6250.19384765625 1.26
4182 179.168167114258 3541.37573242188 0.71
4183 186.075805664062 92374.96875 18.65
4184 187.071105957031 19836.36328125 4
4185 189.06901550293 20552.5390625 4.15
4186 189.086181640625 6041.65234375 1.22
4187 201.086990356445 23055.71875 4.65
4188 270.140502929688 3485.42749023438 0.7
4189 276.108459472656 36373.86328125 7.34
4190 293.534423828125 3759.82836914062 0.76
4191 302.942840576172 3783.8955078125 0.76
4192 344.885498046875 3337.09936523438 0.67
4193
4194 RECORD_TITLE: MZ:407.2046 | RT:72.2 | grpid:625 | file:NA
4195 MS$FOCUSED_ION: PRECURSOR_M/Z 407.204554471595
4196 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
4197 XCMS groupid (grpid): 625
4198 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
4199 PK$NUM_PEAK: 31
4200 PK$PEAK: m/z int. rel.int.
4201 102.055419921875 29241.109375 5.9
4202 104.053215026855 36839.7578125 7.44
4203 109.02864074707 18452.52734375 3.72
4204 111.270988464355 3561.50805664062 0.72
4205 116.052536010742 3233.939453125 0.65
4206 116.070777893066 13699.947265625 2.77
4207 126.055152893066 96099.703125 19.4
4208 127.451728820801 3604.42553710938 0.73
4209 130.050262451172 4331.92431640625 0.87
4210 132.102096557617 40127.29296875 8.1
4211 138.054977416992 495429.3125 100
4212 143.08235168457 5169.75390625 1.04
4213 144.0654296875 110722.25 22.35
4214 144.076126098633 5807.7001953125 1.17
4215 159.075912475586 12614.484375 2.55
4216 161.074722290039 4780.4208984375 0.96
4217 163.027908325195 3617.16259765625 0.73
4218 168.065414428711 104829.1171875 21.16
4219 171.076583862305 7918.15283203125 1.6
4220 173.12809753418 6250.19384765625 1.26
4221 179.168167114258 3541.37573242188 0.71
4222 186.075805664062 92374.96875 18.65
4223 187.071105957031 19836.36328125 4
4224 189.06901550293 20552.5390625 4.15
4225 189.086181640625 6041.65234375 1.22
4226 201.086990356445 23055.71875 4.65
4227 270.140502929688 3485.42749023438 0.7
4228 276.108459472656 36373.86328125 7.34
4229 293.534423828125 3759.82836914062 0.76
4230 302.942840576172 3783.8955078125 0.76
4231 344.885498046875 3337.09936523438 0.67
4232
4233 RECORD_TITLE: MZ:414.2346 | RT:113.6 | grpid:641 | file:NA
4234 MS$FOCUSED_ION: PRECURSOR_M/Z 414.234577223874
4235 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
4236 XCMS groupid (grpid): 641
4237 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
4238 PK$NUM_PEAK: 11
4239 PK$PEAK: m/z int. rel.int.
4240 101.072120666504 3460.662109375 2.89
4241 130.050003051758 23700.412109375 19.76
4242 143.118316650391 6467.0634765625 5.39
4243 147.076400756836 57435.73046875 47.89
4244 171.114654541016 3607.89379882812 3.01
4245 187.107620239258 12488.6435546875 10.41
4246 212.347091674805 2953.01245117188 2.46
4247 227.102462768555 13762.5078125 11.47
4248 244.129257202148 119940.1875 100
4249 291.886047363281 3740.046875 3.12
4250 299.767974853516 4064.77465820312 3.39
4251
4252 RECORD_TITLE: MZ:414.2346 | RT:113.6 | grpid:641 | file:NA
4253 MS$FOCUSED_ION: PRECURSOR_M/Z 414.234577223874
4254 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
4255 XCMS groupid (grpid): 641
4256 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
4257 PK$NUM_PEAK: 11
4258 PK$PEAK: m/z int. rel.int.
4259 101.072120666504 3460.662109375 2.89
4260 130.050003051758 23700.412109375 19.76
4261 143.118316650391 6467.0634765625 5.39
4262 147.076400756836 57435.73046875 47.89
4263 171.114654541016 3607.89379882812 3.01
4264 187.107620239258 12488.6435546875 10.41
4265 212.347091674805 2953.01245117188 2.46
4266 227.102462768555 13762.5078125 11.47
4267 244.129257202148 119940.1875 100
4268 291.886047363281 3740.046875 3.12
4269 299.767974853516 4064.77465820312 3.39
4270
4271 RECORD_TITLE: MZ:417.2097 | RT:77.5 | grpid:651 | file:NA
4272 MS$FOCUSED_ION: PRECURSOR_M/Z 417.20974572592
4273 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
4274 XCMS groupid (grpid): 651
4275 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
4276 PK$NUM_PEAK: 50
4277 PK$PEAK: m/z int. rel.int.
4278 101.071632385254 21183.01171875 8.79
4279 110.024345397949 4356.50732421875 1.81
4280 115.050491333008 95092.8828125 39.44
4281 115.058029174805 5113.0302734375 2.12
4282 125.035163879395 3798.44970703125 1.58
4283 128.03466796875 7057.6240234375 2.93
4284 129.066192626953 14344.888671875 5.95
4285 132.076797485352 241117.15625 100
4286 136.039596557617 19952.20703125 8.27
4287 138.091293334961 7483.42236328125 3.1
4288 139.050628662109 14222.2255859375 5.9
4289 139.131530761719 3395.9853515625 1.41
4290 153.06575012207 6803.0126953125 2.82
4291 156.076614379883 6305.38037109375 2.62
4292 164.034301757812 8484.1953125 3.52
4293 167.044952392578 8397.5390625 3.48
4294 170.983276367188 3608.68090820312 1.5
4295 181.060546875 27577.30859375 11.44
4296 182.129257202148 23290.46875 9.66
4297 183.112838745117 27057.6171875 11.22
4298 183.282043457031 3755.23095703125 1.56
4299 184.071365356445 23913.513671875 9.92
4300 185.092208862305 13970.9443359375 5.79
4301 198.087966918945 5590.96142578125 2.32
4302 201.086441040039 5095.77099609375 2.11
4303 209.055572509766 59876.9453125 24.83
4304 211.107772827148 12975.3623046875 5.38
4305 213.087799072266 5400.66064453125 2.24
4306 215.114074707031 5145.68017578125 2.13
4307 220.108795166016 14700.2373046875 6.1
4308 221.093078613281 4728.6259765625 1.96
4309 226.082061767578 96564.5859375 40.05
4310 226.604354858398 3716.79638671875 1.54
4311 237.134994506836 4390.27392578125 1.82
4312 238.118011474609 13940.3623046875 5.78
4313 243.108535766602 103141.328125 42.78
4314 263.102355957031 24783.052734375 10.28
4315 266.114227294922 19456.26953125 8.07
4316 279.144805908203 32799.67578125 13.6
4317 280.128326416016 29510.955078125 12.24
4318 283.140472412109 6341.9501953125 2.63
4319 285.156372070312 5746.60009765625 2.38
4320 303.174591064453 3790.90161132812 1.57
4321 304.180053710938 17383.96875 7.21
4322 308.125305175781 15675.556640625 6.5
4323 324.118499755859 8504.177734375 3.53
4324 325.152770996094 6104.4619140625 2.53
4325 342.175933837891 6313.189453125 2.62
4326 372.336669921875 3619.55493164062 1.5
4327 382.172210693359 4940.5458984375 2.05
4328
4329 RECORD_TITLE: MZ:417.2097 | RT:77.5 | grpid:651 | file:NA
4330 MS$FOCUSED_ION: PRECURSOR_M/Z 417.20974572592
4331 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
4332 XCMS groupid (grpid): 651
4333 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
4334 PK$NUM_PEAK: 50
4335 PK$PEAK: m/z int. rel.int.
4336 101.071632385254 21183.01171875 8.79
4337 110.024345397949 4356.50732421875 1.81
4338 115.050491333008 95092.8828125 39.44
4339 115.058029174805 5113.0302734375 2.12
4340 125.035163879395 3798.44970703125 1.58
4341 128.03466796875 7057.6240234375 2.93
4342 129.066192626953 14344.888671875 5.95
4343 132.076797485352 241117.15625 100
4344 136.039596557617 19952.20703125 8.27
4345 138.091293334961 7483.42236328125 3.1
4346 139.050628662109 14222.2255859375 5.9
4347 139.131530761719 3395.9853515625 1.41
4348 153.06575012207 6803.0126953125 2.82
4349 156.076614379883 6305.38037109375 2.62
4350 164.034301757812 8484.1953125 3.52
4351 167.044952392578 8397.5390625 3.48
4352 170.983276367188 3608.68090820312 1.5
4353 181.060546875 27577.30859375 11.44
4354 182.129257202148 23290.46875 9.66
4355 183.112838745117 27057.6171875 11.22
4356 183.282043457031 3755.23095703125 1.56
4357 184.071365356445 23913.513671875 9.92
4358 185.092208862305 13970.9443359375 5.79
4359 198.087966918945 5590.96142578125 2.32
4360 201.086441040039 5095.77099609375 2.11
4361 209.055572509766 59876.9453125 24.83
4362 211.107772827148 12975.3623046875 5.38
4363 213.087799072266 5400.66064453125 2.24
4364 215.114074707031 5145.68017578125 2.13
4365 220.108795166016 14700.2373046875 6.1
4366 221.093078613281 4728.6259765625 1.96
4367 226.082061767578 96564.5859375 40.05
4368 226.604354858398 3716.79638671875 1.54
4369 237.134994506836 4390.27392578125 1.82
4370 238.118011474609 13940.3623046875 5.78
4371 243.108535766602 103141.328125 42.78
4372 263.102355957031 24783.052734375 10.28
4373 266.114227294922 19456.26953125 8.07
4374 279.144805908203 32799.67578125 13.6
4375 280.128326416016 29510.955078125 12.24
4376 283.140472412109 6341.9501953125 2.63
4377 285.156372070312 5746.60009765625 2.38
4378 303.174591064453 3790.90161132812 1.57
4379 304.180053710938 17383.96875 7.21
4380 308.125305175781 15675.556640625 6.5
4381 324.118499755859 8504.177734375 3.53
4382 325.152770996094 6104.4619140625 2.53
4383 342.175933837891 6313.189453125 2.62
4384 372.336669921875 3619.55493164062 1.5
4385 382.172210693359 4940.5458984375 2.05
4386
4387 RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:NA
4388 MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018
4389 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
4390 XCMS groupid (grpid): 661
4391 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
4392 PK$NUM_PEAK: 19
4393 PK$PEAK: m/z int. rel.int.
4394 102.055618286133 3558.69995117188 16.65
4395 120.080558776855 4530.3798828125 21.19
4396 120.081420898438 3910.62768554688 18.29
4397 132.102210998535 3878.61560058594 18.14
4398 139.996002197266 3161.169921875 14.79
4399 152.552886962891 3656.74609375 17.1
4400 164.107551574707 5284.36694335938 24.72
4401 169.504211425781 3314.57250976562 15.5
4402 174.759521484375 3360.31762695312 15.72
4403 230.140182495117 3358.00244140625 15.71
4404 241.255187988281 3994.02172851562 18.68
4405 243.135665893555 3991.35827636719 18.67
4406 244.20588684082 3930.2548828125 18.38
4407 267.45654296875 4267.03759765625 19.96
4408 339.154739379883 21379.2734375 100
4409 387.176788330078 4423.681640625 20.69
4410 404.268035888672 3815.27880859375 17.85
4411 438.548736572266 3631.70874023438 16.99
4412 442.898986816406 3885.36962890625 18.17
4413
4414 RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:NA
4415 MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018
4416 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
4417 XCMS groupid (grpid): 661
4418 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
4419 PK$NUM_PEAK: 19
4420 PK$PEAK: m/z int. rel.int.
4421 102.055618286133 3558.69995117188 16.65
4422 120.080558776855 4530.3798828125 21.19
4423 120.081420898438 3910.62768554688 18.29
4424 132.102210998535 3878.61560058594 18.14
4425 139.996002197266 3161.169921875 14.79
4426 152.552886962891 3656.74609375 17.1
4427 164.107551574707 5284.36694335938 24.72
4428 169.504211425781 3314.57250976562 15.5
4429 174.759521484375 3360.31762695312 15.72
4430 230.140182495117 3358.00244140625 15.71
4431 241.255187988281 3994.02172851562 18.68
4432 243.135665893555 3991.35827636719 18.67
4433 244.20588684082 3930.2548828125 18.38
4434 267.45654296875 4267.03759765625 19.96
4435 339.154739379883 21379.2734375 100
4436 387.176788330078 4423.681640625 20.69
4437 404.268035888672 3815.27880859375 17.85
4438 438.548736572266 3631.70874023438 16.99
4439 442.898986816406 3885.36962890625 18.17
4440
4441 RECORD_TITLE: MZ:423.1908 | RT:84.2 | grpid:664 | file:NA
4442 MS$FOCUSED_ION: PRECURSOR_M/Z 423.190755443941
4443 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
4444 XCMS groupid (grpid): 664
4445 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
4446 PK$NUM_PEAK: 25
4447 PK$PEAK: m/z int. rel.int.
4448 101.071411132812 46732.83203125 5.16
4449 102.055374145508 88983.625 9.83
4450 103.054443359375 24983.80859375 2.76
4451 105.530052185059 3419.52978515625 0.38
4452 110.183616638184 3628.88647460938 0.4
4453 120.081016540527 905217.25 100
4454 129.066268920898 31941.962890625 3.53
4455 130.049987792969 396376.3125 43.79
4456 131.049407958984 5914.91162109375 0.65
4457 147.076416015625 280807.375 31.02
4458 172.265274047852 3955.26342773438 0.44
4459 186.091079711914 48435.109375 5.35
4460 195.076812744141 14915.5986328125 1.65
4461 204.101287841797 5574.19091796875 0.62
4462 206.006805419922 3512.30712890625 0.39
4463 213.086929321289 7143.0380859375 0.79
4464 223.071517944336 24099.07421875 2.66
4465 231.111724853516 4500.54296875 0.5
4466 240.097366333008 25176.005859375 2.78
4467 241.081497192383 67114.1484375 7.41
4468 249.123306274414 153377.234375 16.94
4469 258.108184814453 74684.1171875 8.25
4470 276.116180419922 4201.1201171875 0.46
4471 277.118377685547 22414.9140625 2.48
4472 410.809265136719 3803.65478515625 0.42
4473
4474 RECORD_TITLE: MZ:423.1908 | RT:84.2 | grpid:664 | file:NA
4475 MS$FOCUSED_ION: PRECURSOR_M/Z 423.190755443941
4476 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
4477 XCMS groupid (grpid): 664
4478 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
4479 PK$NUM_PEAK: 25
4480 PK$PEAK: m/z int. rel.int.
4481 101.071411132812 46732.83203125 5.16
4482 102.055374145508 88983.625 9.83
4483 103.054443359375 24983.80859375 2.76
4484 105.530052185059 3419.52978515625 0.38
4485 110.183616638184 3628.88647460938 0.4
4486 120.081016540527 905217.25 100
4487 129.066268920898 31941.962890625 3.53
4488 130.049987792969 396376.3125 43.79
4489 131.049407958984 5914.91162109375 0.65
4490 147.076416015625 280807.375 31.02
4491 172.265274047852 3955.26342773438 0.44
4492 186.091079711914 48435.109375 5.35
4493 195.076812744141 14915.5986328125 1.65
4494 204.101287841797 5574.19091796875 0.62
4495 206.006805419922 3512.30712890625 0.39
4496 213.086929321289 7143.0380859375 0.79
4497 223.071517944336 24099.07421875 2.66
4498 231.111724853516 4500.54296875 0.5
4499 240.097366333008 25176.005859375 2.78
4500 241.081497192383 67114.1484375 7.41
4501 249.123306274414 153377.234375 16.94
4502 258.108184814453 74684.1171875 8.25
4503 276.116180419922 4201.1201171875 0.46
4504 277.118377685547 22414.9140625 2.48
4505 410.809265136719 3803.65478515625 0.42
4506
4507 RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:NA
4508 MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444
4509 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434
4510 XCMS groupid (grpid): 678
4511 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
4512 PK$NUM_PEAK: 36
4513 PK$PEAK: m/z int. rel.int.
4514 109.076499938965 20519.05859375 2.96
4515 110.071670532227 13312.728515625 1.92
4516 112.021877288818 82710.44140625 11.93
4517 114.024883270264 11422.1201171875 1.65
4518 114.037540435791 11964.6186523438 1.73
4519 122.071590423584 6520.47412109375 0.94
4520 127.032573699951 458510.1875 66.16
4521 128.040382385254 693019.9375 100
4522 129.048179626465 56506.974609375 8.15
4523 136.077072143555 5147.11962890625 0.74
4524 136.086791992188 24540.8828125 3.54
4525 136.087356567383 18493.7109375 2.67
4526 137.094863891602 33973.240234375 4.9
4527 138.102523803711 30790.3271484375 4.44
4528 139.032348632812 76817.875 11.08
4529 140.118263244629 5251.27661132812 0.76
4530 141.048034667969 143918.6953125 20.77
4531 155.08113861084 33999.640625 4.91
4532 155.081764221191 37740.1806640625 5.45
4533 156.059150695801 3940.05224609375 0.57
4534 160.030166625977 29954.84375 4.32
4535 164.081848144531 7230.33959960938 1.04
4536 167.02766418457 7541.39672851562 1.09
4537 168.059448242188 6491.17895507812 0.94
4538 169.067504882812 5221.84265136719 0.75
4539 170.074562072754 158044.640625 22.81
4540 182.092384338379 361618.75 52.18
4541 184.108261108398 21158.958984375 3.05
4542 185.037742614746 78874.28125 11.38
4543 214.064086914062 40443.91796875 5.84
4544 215.071990966797 30502.037109375 4.4
4545 215.07300567627 17253.7470703125 2.49
4546 216.080032348633 236565.921875 34.14
4547 429.136611938477 45988.427734375 6.64
4548 429.138168334961 50634.658203125 7.31
4549 429.18994140625 6761.64990234375 0.98
4550
4551 RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:NA
4552 MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444
4553 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434
4554 XCMS groupid (grpid): 678
4555 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
4556 PK$NUM_PEAK: 36
4557 PK$PEAK: m/z int. rel.int.
4558 109.076499938965 20519.05859375 2.96
4559 110.071670532227 13312.728515625 1.92
4560 112.021877288818 82710.44140625 11.93
4561 114.024883270264 11422.1201171875 1.65
4562 114.037540435791 11964.6186523438 1.73
4563 122.071590423584 6520.47412109375 0.94
4564 127.032573699951 458510.1875 66.16
4565 128.040382385254 693019.9375 100
4566 129.048179626465 56506.974609375 8.15
4567 136.077072143555 5147.11962890625 0.74
4568 136.086791992188 24540.8828125 3.54
4569 136.087356567383 18493.7109375 2.67
4570 137.094863891602 33973.240234375 4.9
4571 138.102523803711 30790.3271484375 4.44
4572 139.032348632812 76817.875 11.08
4573 140.118263244629 5251.27661132812 0.76
4574 141.048034667969 143918.6953125 20.77
4575 155.08113861084 33999.640625 4.91
4576 155.081764221191 37740.1806640625 5.45
4577 156.059150695801 3940.05224609375 0.57
4578 160.030166625977 29954.84375 4.32
4579 164.081848144531 7230.33959960938 1.04
4580 167.02766418457 7541.39672851562 1.09
4581 168.059448242188 6491.17895507812 0.94
4582 169.067504882812 5221.84265136719 0.75
4583 170.074562072754 158044.640625 22.81
4584 182.092384338379 361618.75 52.18
4585 184.108261108398 21158.958984375 3.05
4586 185.037742614746 78874.28125 11.38
4587 214.064086914062 40443.91796875 5.84
4588 215.071990966797 30502.037109375 4.4
4589 215.07300567627 17253.7470703125 2.49
4590 216.080032348633 236565.921875 34.14
4591 429.136611938477 45988.427734375 6.64
4592 429.138168334961 50634.658203125 7.31
4593 429.18994140625 6761.64990234375 0.98
4594
4595 RECORD_TITLE: MZ:436.215 | RT:113.6 | grpid:699 | file:NA
4596 MS$FOCUSED_ION: PRECURSOR_M/Z 436.215002909334
4597 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
4598 XCMS groupid (grpid): 699
4599 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
4600 PK$NUM_PEAK: 10
4601 PK$PEAK: m/z int. rel.int.
4602 114.550689697266 3498.04321289062 3.12
4603 126.055046081543 4136.9013671875 3.69
4604 198.05632019043 3261.10668945312 2.91
4605 211.105438232422 20831.2734375 18.6
4606 238.933578491211 3566.369140625 3.18
4607 308.157409667969 49625.7265625 44.32
4608 308.725555419922 3355.22119140625 3
4609 391.194641113281 36035.12109375 32.18
4610 419.187896728516 22114.62890625 19.75
4611 436.216918945312 111983.46875 100
4612
4613 RECORD_TITLE: MZ:436.215 | RT:113.6 | grpid:699 | file:NA
4614 MS$FOCUSED_ION: PRECURSOR_M/Z 436.215002909334
4615 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
4616 XCMS groupid (grpid): 699
4617 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
4618 PK$NUM_PEAK: 10
4619 PK$PEAK: m/z int. rel.int.
4620 114.550689697266 3498.04321289062 3.12
4621 126.055046081543 4136.9013671875 3.69
4622 198.05632019043 3261.10668945312 2.91
4623 211.105438232422 20831.2734375 18.6
4624 238.933578491211 3566.369140625 3.18
4625 308.157409667969 49625.7265625 44.32
4626 308.725555419922 3355.22119140625 3
4627 391.194641113281 36035.12109375 32.18
4628 419.187896728516 22114.62890625 19.75
4629 436.216918945312 111983.46875 100
4630
4631 RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:NA
4632 MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482
4633 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066
4634 XCMS groupid (grpid): 705
4635 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
4636 PK$NUM_PEAK: 21
4637 PK$PEAK: m/z int. rel.int.
4638 101.581962585449 3264.87109375 10.2
4639 116.071166992188 3482.65063476562 10.88
4640 132.101989746094 22861.818359375 71.43
4641 140.506622314453 3661.59790039062 11.44
4642 147.764419555664 3555.626953125 11.11
4643 166.32194519043 3513.9169921875 10.98
4644 173.128684997559 15047.4008789062 47.02
4645 190.630355834961 3462.4130859375 10.82
4646 219.13419342041 18938.3564453125 59.17
4647 223.021774291992 3237.18212890625 10.11
4648 237.121078491211 10533.7990722656 32.91
4649 241.07926940918 10459.0668945312 32.68
4650 272.117065429688 3352.75439453125 10.48
4651 272.986541748047 3474.1796875 10.86
4652 298.806793212891 3269.32861328125 10.21
4653 319.409149169922 3631.1552734375 11.35
4654 328.813140869141 3904.8525390625 12.2
4655 338.132110595703 21197.6826171875 66.23
4656 434.605041503906 3691.54809570312 11.53
4657 437.200073242188 32005.328125 100
4658 437.202575683594 31969.298828125 99.89
4659
4660 RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:NA
4661 MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482
4662 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066
4663 XCMS groupid (grpid): 705
4664 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
4665 PK$NUM_PEAK: 21
4666 PK$PEAK: m/z int. rel.int.
4667 101.581962585449 3264.87109375 10.2
4668 116.071166992188 3482.65063476562 10.88
4669 132.101989746094 22861.818359375 71.43
4670 140.506622314453 3661.59790039062 11.44
4671 147.764419555664 3555.626953125 11.11
4672 166.32194519043 3513.9169921875 10.98
4673 173.128684997559 15047.4008789062 47.02
4674 190.630355834961 3462.4130859375 10.82
4675 219.13419342041 18938.3564453125 59.17
4676 223.021774291992 3237.18212890625 10.11
4677 237.121078491211 10533.7990722656 32.91
4678 241.07926940918 10459.0668945312 32.68
4679 272.117065429688 3352.75439453125 10.48
4680 272.986541748047 3474.1796875 10.86
4681 298.806793212891 3269.32861328125 10.21
4682 319.409149169922 3631.1552734375 11.35
4683 328.813140869141 3904.8525390625 12.2
4684 338.132110595703 21197.6826171875 66.23
4685 434.605041503906 3691.54809570312 11.53
4686 437.200073242188 32005.328125 100
4687 437.202575683594 31969.298828125 99.89
4688
4689 RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:NA
4690 MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994
4691 AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446
4692 XCMS groupid (grpid): 739
4693 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
4694 PK$NUM_PEAK: 9
4695 PK$PEAK: m/z int. rel.int.
4696 102.97029876709 3784.47021484375 8.69
4697 104.049896240234 3122.90185546875 7.17
4698 116.335182189941 3076.12817382812 7.07
4699 116.576026916504 2942.82885742188 6.76
4700 173.128524780273 11933.6540527344 27.41
4701 183.460662841797 3233.1337890625 7.43
4702 242.185913085938 4649.87841796875 10.68
4703 431.172515869141 3883.38818359375 8.92
4704 452.189651489258 43539.763671875 100
4705
4706 RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:NA
4707 MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994
4708 AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446
4709 XCMS groupid (grpid): 739
4710 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
4711 PK$NUM_PEAK: 9
4712 PK$PEAK: m/z int. rel.int.
4713 102.97029876709 3784.47021484375 8.69
4714 104.049896240234 3122.90185546875 7.17
4715 116.335182189941 3076.12817382812 7.07
4716 116.576026916504 2942.82885742188 6.76
4717 173.128524780273 11933.6540527344 27.41
4718 183.460662841797 3233.1337890625 7.43
4719 242.185913085938 4649.87841796875 10.68
4720 431.172515869141 3883.38818359375 8.92
4721 452.189651489258 43539.763671875 100
4722
4723 RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:NA
4724 MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101
4725 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
4726 XCMS groupid (grpid): 757
4727 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
4728 PK$NUM_PEAK: 10
4729 PK$PEAK: m/z int. rel.int.
4730 108.938446044922 3487.57153320312 0.24
4731 110.10814666748 3973.40063476562 0.28
4732 112.037200927734 64088.408203125 4.45
4733 143.304336547852 4037.703125 0.28
4734 150.591278076172 5008.4482421875 0.35
4735 153.052314758301 41625.958984375 2.89
4736 194.078971862793 5477.90405273438 0.38
4737 224.089454650879 63665.341796875 4.42
4738 242.099769592285 1441747.6875 100
4739 483.839416503906 4609.6552734375 0.32
4740
4741 RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:NA
4742 MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101
4743 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
4744 XCMS groupid (grpid): 757
4745 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
4746 PK$NUM_PEAK: 10
4747 PK$PEAK: m/z int. rel.int.
4748 108.938446044922 3487.57153320312 0.24
4749 110.10814666748 3973.40063476562 0.28
4750 112.037200927734 64088.408203125 4.45
4751 143.304336547852 4037.703125 0.28
4752 150.591278076172 5008.4482421875 0.35
4753 153.052314758301 41625.958984375 2.89
4754 194.078971862793 5477.90405273438 0.38
4755 224.089454650879 63665.341796875 4.42
4756 242.099769592285 1441747.6875 100
4757 483.839416503906 4609.6552734375 0.32
4758
4759 RECORD_TITLE: MZ:462.2212 | RT:57.7 | grpid:759 | file:NA
4760 MS$FOCUSED_ION: PRECURSOR_M/Z 462.22122959389
4761 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356
4762 XCMS groupid (grpid): 759
4763 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
4764 PK$NUM_PEAK: 33
4765 PK$PEAK: m/z int. rel.int.
4766 102.055290222168 25408.091796875 7.69
4767 114.073616027832 4833.80419921875 1.46
4768 115.087074279785 4629.81689453125 1.4
4769 116.070701599121 7154.1357421875 2.16
4770 118.086708068848 16256.9169921875 4.92
4771 120.065902709961 45274.0078125 13.7
4772 127.086898803711 6351.52294921875 1.92
4773 129.102325439453 330451.9375 100
4774 130.050109863281 20902.541015625 6.33
4775 139.086563110352 4282.58251953125 1.3
4776 141.065887451172 19794.552734375 5.99
4777 143.081634521484 4180.470703125 1.27
4778 145.060836791992 12183.693359375 3.69
4779 155.082183837891 6239.6240234375 1.89
4780 155.117782592773 16064.8671875 4.86
4781 157.097106933594 126526.3125 38.29
4782 159.076431274414 88771.7109375 26.86
4783 169.824691772461 3394.9814453125 1.03
4784 173.09196472168 47060.4453125 14.24
4785 175.107482910156 14841.31640625 4.49
4786 183.076766967773 6105.44970703125 1.85
4787 183.113021850586 14382.08203125 4.35
4788 187.071426391602 43003.76171875 13.01
4789 187.107849121094 41273.53125 12.49
4790 191.102890014648 6334.61572265625 1.92
4791 215.102142333984 27825.716796875 8.42
4792 252.097564697266 4154.2255859375 1.26
4793 262.139984130859 4305.97509765625 1.3
4794 270.107604980469 18771.7109375 5.68
4795 272.124145507812 107939.2109375 32.66
4796 274.102722167969 5811.99951171875 1.76
4797 288.119079589844 46286.41015625 14.01
4798 359.028900146484 14643.9267578125 4.43
4799
4800 RECORD_TITLE: MZ:462.2212 | RT:57.7 | grpid:759 | file:NA
4801 MS$FOCUSED_ION: PRECURSOR_M/Z 462.22122959389
4802 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356
4803 XCMS groupid (grpid): 759
4804 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
4805 PK$NUM_PEAK: 33
4806 PK$PEAK: m/z int. rel.int.
4807 102.055290222168 25408.091796875 7.69
4808 114.073616027832 4833.80419921875 1.46
4809 115.087074279785 4629.81689453125 1.4
4810 116.070701599121 7154.1357421875 2.16
4811 118.086708068848 16256.9169921875 4.92
4812 120.065902709961 45274.0078125 13.7
4813 127.086898803711 6351.52294921875 1.92
4814 129.102325439453 330451.9375 100
4815 130.050109863281 20902.541015625 6.33
4816 139.086563110352 4282.58251953125 1.3
4817 141.065887451172 19794.552734375 5.99
4818 143.081634521484 4180.470703125 1.27
4819 145.060836791992 12183.693359375 3.69
4820 155.082183837891 6239.6240234375 1.89
4821 155.117782592773 16064.8671875 4.86
4822 157.097106933594 126526.3125 38.29
4823 159.076431274414 88771.7109375 26.86
4824 169.824691772461 3394.9814453125 1.03
4825 173.09196472168 47060.4453125 14.24
4826 175.107482910156 14841.31640625 4.49
4827 183.076766967773 6105.44970703125 1.85
4828 183.113021850586 14382.08203125 4.35
4829 187.071426391602 43003.76171875 13.01
4830 187.107849121094 41273.53125 12.49
4831 191.102890014648 6334.61572265625 1.92
4832 215.102142333984 27825.716796875 8.42
4833 252.097564697266 4154.2255859375 1.26
4834 262.139984130859 4305.97509765625 1.3
4835 270.107604980469 18771.7109375 5.68
4836 272.124145507812 107939.2109375 32.66
4837 274.102722167969 5811.99951171875 1.76
4838 288.119079589844 46286.41015625 14.01
4839 359.028900146484 14643.9267578125 4.43
4840
4841 RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:NA
4842 MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819
4843 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
4844 XCMS groupid (grpid): 787
4845 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
4846 PK$NUM_PEAK: 18
4847 PK$PEAK: m/z int. rel.int.
4848 102.055328369141 20673.876953125 11.45
4849 116.07088470459 19897.814453125 11.02
4850 126.055053710938 43490.20703125 24.1
4851 127.058502197266 15861.7431640625 8.79
4852 130.050018310547 19434.638671875 10.77
4853 138.054931640625 180482.1875 100
4854 139.058486938477 99697.390625 55.24
4855 144.065582275391 49917.9921875 27.66
4856 145.068878173828 21013.943359375 11.64
4857 148.06037902832 60128.3203125 33.32
4858 149.064025878906 19258.330078125 10.67
4859 168.065734863281 34263.20703125 18.98
4860 169.069137573242 19527.5078125 10.82
4861 186.076034545898 28047.16015625 15.54
4862 187.079437255859 19129.1875 10.6
4863 276.075790405273 5173.6982421875 2.87
4864 301.13948059082 13626.3889160156 7.55
4865 302.141845703125 24162.619140625 13.39
4866
4867 RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:NA
4868 MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819
4869 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
4870 XCMS groupid (grpid): 787
4871 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
4872 PK$NUM_PEAK: 18
4873 PK$PEAK: m/z int. rel.int.
4874 102.055328369141 20673.876953125 11.45
4875 116.07088470459 19897.814453125 11.02
4876 126.055053710938 43490.20703125 24.1
4877 127.058502197266 15861.7431640625 8.79
4878 130.050018310547 19434.638671875 10.77
4879 138.054931640625 180482.1875 100
4880 139.058486938477 99697.390625 55.24
4881 144.065582275391 49917.9921875 27.66
4882 145.068878173828 21013.943359375 11.64
4883 148.06037902832 60128.3203125 33.32
4884 149.064025878906 19258.330078125 10.67
4885 168.065734863281 34263.20703125 18.98
4886 169.069137573242 19527.5078125 10.82
4887 186.076034545898 28047.16015625 15.54
4888 187.079437255859 19129.1875 10.6
4889 276.075790405273 5173.6982421875 2.87
4890 301.13948059082 13626.3889160156 7.55
4891 302.141845703125 24162.619140625 13.39
4892
4893 RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:NA
4894 MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989
4895 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
4896 XCMS groupid (grpid): 812
4897 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
4898 PK$NUM_PEAK: 7
4899 PK$PEAK: m/z int. rel.int.
4900 103.690208435059 5716.66162109375 0.05
4901 112.050846099854 11784687 100
4902 174.621200561523 5244.80419921875 0.04
4903 200.266555786133 5990.37744140625 0.05
4904 244.092681884766 114135.3828125 0.97
4905 294.906677246094 6473.75732421875 0.05
4906 448.8837890625 6051.86181640625 0.05
4907
4908 RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:NA
4909 MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989
4910 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
4911 XCMS groupid (grpid): 812
4912 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
4913 PK$NUM_PEAK: 7
4914 PK$PEAK: m/z int. rel.int.
4915 103.690208435059 5716.66162109375 0.05
4916 112.050846099854 11784687 100
4917 174.621200561523 5244.80419921875 0.04
4918 200.266555786133 5990.37744140625 0.05
4919 244.092681884766 114135.3828125 0.97
4920 294.906677246094 6473.75732421875 0.05
4921 448.8837890625 6051.86181640625 0.05
4922
4923 RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:NA
4924 MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669
4925 AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528
4926 XCMS groupid (grpid): 830
4927 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
4928 PK$NUM_PEAK: 43
4929 PK$PEAK: m/z int. rel.int.
4930 101.02392578125 4665.49853515625 0.46
4931 102.055374145508 147275.96875 14.46
4932 102.392883300781 3496.21337890625 0.34
4933 108.04434967041 4591.63720703125 0.45
4934 108.044906616211 7338.142578125 0.72
4935 109.028678894043 35977.96484375 3.53
4936 110.060516357422 4515.4990234375 0.44
4937 112.050483703613 5202.08544921875 0.51
4938 114.055294036865 8047.6591796875 0.79
4939 116.070938110352 148026.921875 14.53
4940 126.055130004883 383223.53125 37.62
4941 127.039051055908 19638.7255859375 1.93
4942 130.049903869629 124625.0859375 12.23
4943 131.064346313477 4367.2939453125 0.43
4944 133.538024902344 3557.1923828125 0.35
4945 134.355972290039 4310.93603515625 0.42
4946 136.169921875 4170.79638671875 0.41
4947 138.054985046387 1018626.90625 100
4948 140.379119873047 4150.32763671875 0.41
4949 144.054061889648 6955.7412109375 0.68
4950 144.065574645996 275421.6875 27.04
4951 148.060394287109 523997.53125 51.44
4952 150.054046630859 3918.6318359375 0.38
4953 168.051147460938 6748.05224609375 0.66
4954 168.065574645996 174448.5546875 17.13
4955 186.076110839844 123347.046875 12.11
4956 197.289779663086 4408.47607421875 0.43
4957 219.097625732422 8514.79125976562 0.84
4958 230.102722167969 7866.95288085938 0.77
4959 239.558517456055 4159.935546875 0.41
4960 258.096481323242 12516.89453125 1.23
4961 285.323272705078 4496.87939453125 0.44
4962 291.116821289062 6737.97021484375 0.66
4963 291.118927001953 8675.626953125 0.85
4964 301.107269287109 5462.4970703125 0.54
4965 301.139266967773 89015.59375 8.74
4966 302.220367431641 3734.84155273438 0.37
4967 319.864624023438 4290.947265625 0.42
4968 329.133895874023 12967.8857421875 1.27
4969 332.25048828125 4750.3056640625 0.47
4970 342.581665039062 3982.03881835938 0.39
4971 376.824645996094 3809.353515625 0.37
4972 426.685913085938 4104.65283203125 0.4
4973
4974 RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:NA
4975 MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669
4976 AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528
4977 XCMS groupid (grpid): 830
4978 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
4979 PK$NUM_PEAK: 43
4980 PK$PEAK: m/z int. rel.int.
4981 101.02392578125 4665.49853515625 0.46
4982 102.055374145508 147275.96875 14.46
4983 102.392883300781 3496.21337890625 0.34
4984 108.04434967041 4591.63720703125 0.45
4985 108.044906616211 7338.142578125 0.72
4986 109.028678894043 35977.96484375 3.53
4987 110.060516357422 4515.4990234375 0.44
4988 112.050483703613 5202.08544921875 0.51
4989 114.055294036865 8047.6591796875 0.79
4990 116.070938110352 148026.921875 14.53
4991 126.055130004883 383223.53125 37.62
4992 127.039051055908 19638.7255859375 1.93
4993 130.049903869629 124625.0859375 12.23
4994 131.064346313477 4367.2939453125 0.43
4995 133.538024902344 3557.1923828125 0.35
4996 134.355972290039 4310.93603515625 0.42
4997 136.169921875 4170.79638671875 0.41
4998 138.054985046387 1018626.90625 100
4999 140.379119873047 4150.32763671875 0.41
5000 144.054061889648 6955.7412109375 0.68
5001 144.065574645996 275421.6875 27.04
5002 148.060394287109 523997.53125 51.44
5003 150.054046630859 3918.6318359375 0.38
5004 168.051147460938 6748.05224609375 0.66
5005 168.065574645996 174448.5546875 17.13
5006 186.076110839844 123347.046875 12.11
5007 197.289779663086 4408.47607421875 0.43
5008 219.097625732422 8514.79125976562 0.84
5009 230.102722167969 7866.95288085938 0.77
5010 239.558517456055 4159.935546875 0.41
5011 258.096481323242 12516.89453125 1.23
5012 285.323272705078 4496.87939453125 0.44
5013 291.116821289062 6737.97021484375 0.66
5014 291.118927001953 8675.626953125 0.85
5015 301.107269287109 5462.4970703125 0.54
5016 301.139266967773 89015.59375 8.74
5017 302.220367431641 3734.84155273438 0.37
5018 319.864624023438 4290.947265625 0.42
5019 329.133895874023 12967.8857421875 1.27
5020 332.25048828125 4750.3056640625 0.47
5021 342.581665039062 3982.03881835938 0.39
5022 376.824645996094 3809.353515625 0.37
5023 426.685913085938 4104.65283203125 0.4
5024
5025 RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:NA
5026 MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313
5027 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
5028 XCMS groupid (grpid): 840
5029 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
5030 PK$NUM_PEAK: 15
5031 PK$PEAK: m/z int. rel.int.
5032 110.071098327637 19380.7294921875 1.67
5033 113.020816802979 9337.1875 0.81
5034 136.075546264648 26832.8837890625 2.32
5035 138.054496765137 22557.607421875 1.95
5036 208.058097839355 58436.056640625 5.05
5037 226.068435668945 146951.8125 12.7
5038 236.147369384766 6149.79077148438 0.53
5039 279.0947265625 24795.88671875 2.14
5040 298.089447021484 615103.03125 53.15
5041 323.121139526367 466568.765625 40.32
5042 351.116027832031 196796 17.01
5043 369.126586914062 886075.9375 76.57
5044 452.164505004883 53825.01953125 4.65
5045 480.157821655273 18973.7768554688 1.64
5046 498.169281005859 1157278.375 100
5047
5048 RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:NA
5049 MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313
5050 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
5051 XCMS groupid (grpid): 840
5052 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
5053 PK$NUM_PEAK: 15
5054 PK$PEAK: m/z int. rel.int.
5055 110.071098327637 19380.7294921875 1.67
5056 113.020816802979 9337.1875 0.81
5057 136.075546264648 26832.8837890625 2.32
5058 138.054496765137 22557.607421875 1.95
5059 208.058097839355 58436.056640625 5.05
5060 226.068435668945 146951.8125 12.7
5061 236.147369384766 6149.79077148438 0.53
5062 279.0947265625 24795.88671875 2.14
5063 298.089447021484 615103.03125 53.15
5064 323.121139526367 466568.765625 40.32
5065 351.116027832031 196796 17.01
5066 369.126586914062 886075.9375 76.57
5067 452.164505004883 53825.01953125 4.65
5068 480.157821655273 18973.7768554688 1.64
5069 498.169281005859 1157278.375 100
5070
5071 RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:NA
5072 MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464
5073 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086
5074 XCMS groupid (grpid): 843
5075 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
5076 PK$NUM_PEAK: 9
5077 PK$PEAK: m/z int. rel.int.
5078 110.034912109375 5403.05908203125 0.28
5079 118.086486816406 5748.27075195312 0.3
5080 119.035583496094 4770.26611328125 0.25
5081 137.045799255371 1940576.6875 100
5082 143.80290222168 3752.88916015625 0.19
5083 185.164245605469 6015.66552734375 0.31
5084 188.177719116211 3627.47534179688 0.19
5085 231.170310974121 77430.171875 3.99
5086 473.909973144531 4030.2705078125 0.21
5087
5088 RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:NA
5089 MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464
5090 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086
5091 XCMS groupid (grpid): 843
5092 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.11.0
5093 PK$NUM_PEAK: 9
5094 PK$PEAK: m/z int. rel.int.
5095 110.034912109375 5403.05908203125 0.28
5096 118.086486816406 5748.27075195312 0.3
5097 119.035583496094 4770.26611328125 0.25
5098 137.045799255371 1940576.6875 100
5099 143.80290222168 3752.88916015625 0.19
5100 185.164245605469 6015.66552734375 0.31
5101 188.177719116211 3627.47534179688 0.19
5102 231.170310974121 77430.171875 3.99
5103 473.909973144531 4030.2705078125 0.21
5104