Mercurial > repos > tomnl > mspurity_flagremove

comparison test-data/createMSP_output_max.msp @ 0:ca0ac330f1a4 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 09:13:42 -0400
parents
children a03407367135
comparison
equal deleted inserted replaced
-1:000000000000 0:ca0ac330f1a4
1 RECORD_TITLE: MZ:112.0507 | RT:67.6 | grpid:12 | file:2
2 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050743103027
3 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034
4 XCMS groupid (grpid): 12
5 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
6 PK$NUM_PEAK: 2
7 PK$PEAK: m/z int. rel.int.
8 112.050880432129 565117.25 100
9 126.53768157959 2499.31469726562 0.44
10
11 RECORD_TITLE: MZ:112.0507 | RT:67.6 | grpid:12 | file:2
12 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050743103027
13 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034
14 XCMS groupid (grpid): 12
15 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
16 PK$NUM_PEAK: 2
17 PK$PEAK: m/z int. rel.int.
18 112.050880432129 565117.25 100
19 126.53768157959 2499.31469726562 0.44
20
21 RECORD_TITLE: MZ:113.0347 | RT:83.4 | grpid:14 | file:1
22 MS$FOCUSED_ION: PRECURSOR_M/Z 113.034736633301
23 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
24 XCMS groupid (grpid): 14
25 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
26 PK$NUM_PEAK: 1
27 PK$PEAK: m/z int. rel.int.
28 113.034782409668 13262784 100
29
30 RECORD_TITLE: MZ:113.0347 | RT:83.4 | grpid:14 | file:1
31 MS$FOCUSED_ION: PRECURSOR_M/Z 113.034736633301
32 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
33 XCMS groupid (grpid): 14
34 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
35 PK$NUM_PEAK: 1
36 PK$PEAK: m/z int. rel.int.
37 113.034782409668 13262784 100
38
39 RECORD_TITLE: MZ:116.0708 | RT:47.8 | grpid:17 | file:2
40 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070823669434
41 AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411
42 XCMS groupid (grpid): 17
43 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
44 PK$NUM_PEAK: 1
45 PK$PEAK: m/z int. rel.int.
46 116.070892333984 1847702.625 100
47
48 RECORD_TITLE: MZ:116.0708 | RT:47.8 | grpid:17 | file:2
49 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070823669434
50 AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411
51 XCMS groupid (grpid): 17
52 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
53 PK$NUM_PEAK: 1
54 PK$PEAK: m/z int. rel.int.
55 116.070892333984 1847702.625 100
56
57 RECORD_TITLE: MZ:132.1019 | RT:73.5 | grpid:41 | file:1
58 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101867675781
59 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
60 XCMS groupid (grpid): 41
61 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
62 PK$NUM_PEAK: 2
63 PK$PEAK: m/z int. rel.int.
64 130.186950683594 121726.4453125 3.06
65 132.102035522461 3973065.5 100
66
67 RECORD_TITLE: MZ:132.1019 | RT:73.5 | grpid:41 | file:1
68 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101867675781
69 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
70 XCMS groupid (grpid): 41
71 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
72 PK$NUM_PEAK: 2
73 PK$PEAK: m/z int. rel.int.
74 130.186950683594 121726.4453125 3.06
75 132.102035522461 3973065.5 100
76
77 RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:1
78 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045639038086
79 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
80 XCMS groupid (grpid): 47
81 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
82 PK$NUM_PEAK: 9
83 PK$PEAK: m/z int. rel.int.
84 104.860054016113 30638.400390625 0.09
85 110.028198242188 67928.296875 0.21
86 110.035293579102 1441146.625 4.36
87 110.559509277344 33952.66015625 0.1
88 112.050506591797 73567.3125 0.22
89 119.035423278809 1085099.625 3.28
90 128.045852661133 75962.28125 0.23
91 137.045822143555 33090892 100
92 138.030548095703 43127.65234375 0.13
93
94 RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:1
95 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045639038086
96 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
97 XCMS groupid (grpid): 47
98 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
99 PK$NUM_PEAK: 9
100 PK$PEAK: m/z int. rel.int.
101 104.860054016113 30638.400390625 0.09
102 110.028198242188 67928.296875 0.21
103 110.035293579102 1441146.625 4.36
104 110.559509277344 33952.66015625 0.1
105 112.050506591797 73567.3125 0.22
106 119.035423278809 1085099.625 3.28
107 128.045852661133 75962.28125 0.23
108 137.045822143555 33090892 100
109 138.030548095703 43127.65234375 0.13
110
111 RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2
112 MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312
113 AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338
114 XCMS groupid (grpid): 48
115 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
116 PK$NUM_PEAK: 7
117 PK$PEAK: m/z int. rel.int.
118 110.060409545898 151747.359375 6.55
119 110.071807861328 12626.90234375 0.54
120 128.93376159668 2266.6416015625 0.1
121 136.491333007812 2493.95458984375 0.11
122 138.054901123047 2317689.75 100
123 154.049453735352 5643.62890625 0.24
124 159.010818481445 2415.3876953125 0.1
125
126 RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2
127 MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312
128 AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338
129 XCMS groupid (grpid): 48
130 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
131 PK$NUM_PEAK: 7
132 PK$PEAK: m/z int. rel.int.
133 110.060409545898 151747.359375 6.55
134 110.071807861328 12626.90234375 0.54
135 128.93376159668 2266.6416015625 0.1
136 136.491333007812 2493.95458984375 0.11
137 138.054901123047 2317689.75 100
138 154.049453735352 5643.62890625 0.24
139 159.010818481445 2415.3876953125 0.1
140
141 RECORD_TITLE: MZ:138.0488 | RT:126.4 | grpid:49 | file:2
142 MS$FOCUSED_ION: PRECURSOR_M/Z 138.048797607422
143 AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198
144 XCMS groupid (grpid): 49
145 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
146 PK$NUM_PEAK: 5
147 PK$PEAK: m/z int. rel.int.
148 111.032066345215 4279.24560546875 0.77
149 111.038848876953 24677.09765625 4.42
150 120.038902282715 18950.03125 3.39
151 137.396865844727 3584.59228515625 0.64
152 138.05012512207 558628.8125 100
153
154 RECORD_TITLE: MZ:138.0488 | RT:126.4 | grpid:49 | file:2
155 MS$FOCUSED_ION: PRECURSOR_M/Z 138.048797607422
156 AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198
157 XCMS groupid (grpid): 49
158 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
159 PK$NUM_PEAK: 5
160 PK$PEAK: m/z int. rel.int.
161 111.032066345215 4279.24560546875 0.77
162 111.038848876953 24677.09765625 4.42
163 120.038902282715 18950.03125 3.39
164 137.396865844727 3584.59228515625 0.64
165 138.05012512207 558628.8125 100
166
167 RECORD_TITLE: MZ:140.0681 | RT:46.3 | grpid:51 | file:2
168 MS$FOCUSED_ION: PRECURSOR_M/Z 140.068084716797
169 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926
170 XCMS groupid (grpid): 51
171 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
172 PK$NUM_PEAK: 2
173 PK$PEAK: m/z int. rel.int.
174 114.089164733887 856653.625 10.81
175 140.068130493164 7923872 100
176
177 RECORD_TITLE: MZ:140.0681 | RT:46.3 | grpid:51 | file:2
178 MS$FOCUSED_ION: PRECURSOR_M/Z 140.068084716797
179 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926
180 XCMS groupid (grpid): 51
181 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
182 PK$NUM_PEAK: 2
183 PK$PEAK: m/z int. rel.int.
184 114.089164733887 856653.625 10.81
185 140.068130493164 7923872 100
186
187 RECORD_TITLE: MZ:146.1174 | RT:46.3 | grpid:62 | file:2
188 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117416381836
189 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926
190 XCMS groupid (grpid): 62
191 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
192 PK$NUM_PEAK: 5
193 PK$PEAK: m/z int. rel.int.
194 108.055931091309 22471.4453125 0.13
195 112.465751647949 20960.951171875 0.12
196 128.070281982422 32862.80078125 0.19
197 144.766357421875 23252.271484375 0.13
198 146.117492675781 17260586 100
199
200 RECORD_TITLE: MZ:146.1174 | RT:46.3 | grpid:62 | file:2
201 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117416381836
202 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926
203 XCMS groupid (grpid): 62
204 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
205 PK$NUM_PEAK: 5
206 PK$PEAK: m/z int. rel.int.
207 108.055931091309 22471.4453125 0.13
208 112.465751647949 20960.951171875 0.12
209 128.070281982422 32862.80078125 0.19
210 144.766357421875 23252.271484375 0.13
211 146.117492675781 17260586 100
212
213 RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:1
214 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043823242188
215 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
216 XCMS groupid (grpid): 63
217 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
218 PK$NUM_PEAK: 11
219 PK$PEAK: m/z int. rel.int.
220 101.071250915527 3223.7529296875 0.09
221 102.047164916992 3041.80541992188 0.09
222 102.05525970459 4850.5537109375 0.14
223 103.054618835449 224978.265625 6.62
224 119.049324035645 3398717.25 100
225 123.77320098877 3188.40380859375 0.09
226 130.050064086914 63000.25 1.85
227 130.086273193359 109294.3984375 3.22
228 147.043960571289 952724 28.03
229 147.112701416016 13311.6767578125 0.39
230 160.07568359375 11708.4287109375 0.34
231
232 RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:1
233 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043823242188
234 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
235 XCMS groupid (grpid): 63
236 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
237 PK$NUM_PEAK: 11
238 PK$PEAK: m/z int. rel.int.
239 101.071250915527 3223.7529296875 0.09
240 102.047164916992 3041.80541992188 0.09
241 102.05525970459 4850.5537109375 0.14
242 103.054618835449 224978.265625 6.62
243 119.049324035645 3398717.25 100
244 123.77320098877 3188.40380859375 0.09
245 130.050064086914 63000.25 1.85
246 130.086273193359 109294.3984375 3.22
247 147.043960571289 952724 28.03
248 147.112701416016 13311.6767578125 0.39
249 160.07568359375 11708.4287109375 0.34
250
251 RECORD_TITLE: MZ:148.0426 | RT:64.6 | grpid:66 | file:2
252 MS$FOCUSED_ION: PRECURSOR_M/Z 148.042556762695
253 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
254 XCMS groupid (grpid): 66
255 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
256 PK$NUM_PEAK: 12
257 PK$PEAK: m/z int. rel.int.
258 102.00122833252 571447.9375 28.8
259 102.037757873535 37633.34765625 1.9
260 102.055305480957 19940.044921875 1.01
261 120.011611938477 1984001.875 100
262 130.050033569336 15060.462890625 0.76
263 130.086196899414 5560.50439453125 0.28
264 131.053466796875 4939.97802734375 0.25
265 131.089218139648 4804.13818359375 0.24
266 133.019287109375 34545.609375 1.74
267 134.027465820312 5199.03125 0.26
268 148.042617797852 1724357.375 86.91
269 157.48600769043 2885.98486328125 0.15
270
271 RECORD_TITLE: MZ:148.0426 | RT:64.6 | grpid:66 | file:2
272 MS$FOCUSED_ION: PRECURSOR_M/Z 148.042556762695
273 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
274 XCMS groupid (grpid): 66
275 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
276 PK$NUM_PEAK: 12
277 PK$PEAK: m/z int. rel.int.
278 102.00122833252 571447.9375 28.8
279 102.037757873535 37633.34765625 1.9
280 102.055305480957 19940.044921875 1.01
281 120.011611938477 1984001.875 100
282 130.050033569336 15060.462890625 0.76
283 130.086196899414 5560.50439453125 0.28
284 131.053466796875 4939.97802734375 0.25
285 131.089218139648 4804.13818359375 0.24
286 133.019287109375 34545.609375 1.74
287 134.027465820312 5199.03125 0.26
288 148.042617797852 1724357.375 86.91
289 157.48600769043 2885.98486328125 0.15
290
291 RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:1
292 MS$FOCUSED_ION: PRECURSOR_M/Z 149.026306152344
293 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
294 XCMS groupid (grpid): 67
295 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
296 PK$NUM_PEAK: 22
297 PK$PEAK: m/z int. rel.int.
298 104.016586303711 38437.609375 1.57
299 109.031661987305 21351.47265625 0.87
300 111.011131286621 2452703.75 100
301 112.343109130859 2894.3193359375 0.12
302 113.015518188477 4849.234375 0.2
303 115.005714416504 3792.97241210938 0.15
304 116.98600769043 54908.22265625 2.24
305 120.011344909668 270582.1875 11.03
306 121.015243530273 3457.28002929688 0.14
307 121.028663635254 77434.7109375 3.16
308 121.038375854492 5408.986328125 0.22
309 125.026588439941 18016.30859375 0.73
310 129.021530151367 75003.7578125 3.06
311 131.049423217773 11337.5048828125 0.46
312 132.047546386719 5366.337890625 0.22
313 134.02685546875 160140.59375 6.53
314 134.996459960938 50629.9765625 2.06
315 140.00178527832 6121.4052734375 0.25
316 149.026306152344 1669850.25 68.08
317 152.037475585938 25918.962890625 1.06
318 153.007186889648 12562.2216796875 0.51
319 158.012786865234 17251.59375 0.7
320
321 RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:1
322 MS$FOCUSED_ION: PRECURSOR_M/Z 149.026306152344
323 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
324 XCMS groupid (grpid): 67
325 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
326 PK$NUM_PEAK: 22
327 PK$PEAK: m/z int. rel.int.
328 104.016586303711 38437.609375 1.57
329 109.031661987305 21351.47265625 0.87
330 111.011131286621 2452703.75 100
331 112.343109130859 2894.3193359375 0.12
332 113.015518188477 4849.234375 0.2
333 115.005714416504 3792.97241210938 0.15
334 116.98600769043 54908.22265625 2.24
335 120.011344909668 270582.1875 11.03
336 121.015243530273 3457.28002929688 0.14
337 121.028663635254 77434.7109375 3.16
338 121.038375854492 5408.986328125 0.22
339 125.026588439941 18016.30859375 0.73
340 129.021530151367 75003.7578125 3.06
341 131.049423217773 11337.5048828125 0.46
342 132.047546386719 5366.337890625 0.22
343 134.02685546875 160140.59375 6.53
344 134.996459960938 50629.9765625 2.06
345 140.00178527832 6121.4052734375 0.25
346 149.026306152344 1669850.25 68.08
347 152.037475585938 25918.962890625 1.06
348 153.007186889648 12562.2216796875 0.51
349 158.012786865234 17251.59375 0.7
350
351 RECORD_TITLE: MZ:150.0581 | RT:63.1 | grpid:68 | file:2
352 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058135986328
353 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
354 XCMS groupid (grpid): 68
355 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
356 PK$NUM_PEAK: 7
357 PK$PEAK: m/z int. rel.int.
358 102.055381774902 4631614.5 28.68
359 104.053237915039 16147574 100
360 105.000915527344 196574.15625 1.22
361 105.03719329834 273244.0625 1.69
362 133.031829833984 10814390 66.97
363 137.41633605957 30549.828125 0.19
364 150.058288574219 1973325.5 12.22
365
366 RECORD_TITLE: MZ:150.0581 | RT:63.1 | grpid:68 | file:2
367 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058135986328
368 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
369 XCMS groupid (grpid): 68
370 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
371 PK$NUM_PEAK: 7
372 PK$PEAK: m/z int. rel.int.
373 102.055381774902 4631614.5 28.68
374 104.053237915039 16147574 100
375 105.000915527344 196574.15625 1.22
376 105.03719329834 273244.0625 1.69
377 133.031829833984 10814390 66.97
378 137.41633605957 30549.828125 0.19
379 150.058288574219 1973325.5 12.22
380
381 RECORD_TITLE: MZ:153.0405 | RT:84.2 | grpid:72 | file:1
382 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040512084961
383 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
384 XCMS groupid (grpid): 72
385 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
386 PK$NUM_PEAK: 10
387 PK$PEAK: m/z int. rel.int.
388 108.01936340332 17292.517578125 0.21
389 110.035232543945 2303313 28.45
390 121.812217712402 11519.919921875 0.14
391 128.04557800293 428744.46875 5.29
392 135.030151367188 79630.6875 0.98
393 135.805206298828 11823.5634765625 0.15
394 136.01416015625 3711513 45.84
395 153.040679931641 8097173.5 100
396 154.024642944336 3409293.75 42.1
397 168.04069519043 26535.353515625 0.33
398
399 RECORD_TITLE: MZ:153.0405 | RT:84.2 | grpid:72 | file:1
400 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040512084961
401 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
402 XCMS groupid (grpid): 72
403 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
404 PK$NUM_PEAK: 10
405 PK$PEAK: m/z int. rel.int.
406 108.01936340332 17292.517578125 0.21
407 110.035232543945 2303313 28.45
408 121.812217712402 11519.919921875 0.14
409 128.04557800293 428744.46875 5.29
410 135.030151367188 79630.6875 0.98
411 135.805206298828 11823.5634765625 0.15
412 136.01416015625 3711513 45.84
413 153.040679931641 8097173.5 100
414 154.024642944336 3409293.75 42.1
415 168.04069519043 26535.353515625 0.33
416
417 RECORD_TITLE: MZ:156.0767 | RT:48.6 | grpid:75 | file:2
418 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039
419 AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728
420 XCMS groupid (grpid): 75
421 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
422 PK$NUM_PEAK: 8
423 PK$PEAK: m/z int. rel.int.
424 110.071563720703 33750932 100
425 111.055366516113 157039.265625 0.47
426 112.052490234375 30169.251953125 0.09
427 130.063003540039 383175.625 1.14
428 138.065872192383 63303.015625 0.19
429 139.049819946289 71545.4921875 0.21
430 156.042083740234 2323007.5 6.88
431 156.076721191406 4835160 14.33
432
433 RECORD_TITLE: MZ:156.0767 | RT:48.6 | grpid:75 | file:2
434 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039
435 AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728
436 XCMS groupid (grpid): 75
437 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
438 PK$NUM_PEAK: 8
439 PK$PEAK: m/z int. rel.int.
440 110.071563720703 33750932 100
441 111.055366516113 157039.265625 0.47
442 112.052490234375 30169.251953125 0.09
443 130.063003540039 383175.625 1.14
444 138.065872192383 63303.015625 0.19
445 139.049819946289 71545.4921875 0.21
446 156.042083740234 2323007.5 6.88
447 156.076721191406 4835160 14.33
448
449 RECORD_TITLE: MZ:158.0924 | RT:44.1 | grpid:77 | file:2
450 MS$FOCUSED_ION: PRECURSOR_M/Z 158.092376708984
451 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488
452 XCMS groupid (grpid): 77
453 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
454 PK$NUM_PEAK: 13
455 PK$PEAK: m/z int. rel.int.
456 102.091728210449 38012.30078125 14
457 110.071365356445 5420.17724609375 2
458 112.079177856445 4014.5673828125 1.48
459 112.087257385254 113204.078125 41.71
460 116.070816040039 34744.171875 12.8
461 131.929992675781 2230.50756835938 0.82
462 141.065704345703 4895.40673828125 1.8
463 154.506774902344 2119.57861328125 0.78
464 158.092391967773 271429.09375 100
465 158.154037475586 81701.859375 30.1
466 158.583435058594 2426.4375 0.89
467 159.076904296875 3193.85131835938 1.18
468 159.090621948242 2369.67138671875 0.87
469
470 RECORD_TITLE: MZ:158.0924 | RT:44.1 | grpid:77 | file:2
471 MS$FOCUSED_ION: PRECURSOR_M/Z 158.092376708984
472 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488
473 XCMS groupid (grpid): 77
474 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
475 PK$NUM_PEAK: 13
476 PK$PEAK: m/z int. rel.int.
477 102.091728210449 38012.30078125 14
478 110.071365356445 5420.17724609375 2
479 112.079177856445 4014.5673828125 1.48
480 112.087257385254 113204.078125 41.71
481 116.070816040039 34744.171875 12.8
482 131.929992675781 2230.50756835938 0.82
483 141.065704345703 4895.40673828125 1.8
484 154.506774902344 2119.57861328125 0.78
485 158.092391967773 271429.09375 100
486 158.154037475586 81701.859375 30.1
487 158.583435058594 2426.4375 0.89
488 159.076904296875 3193.85131835938 1.18
489 159.090621948242 2369.67138671875 0.87
490
491 RECORD_TITLE: MZ:164.9301 | RT:40.2 | grpid:88 | file:1
492 MS$FOCUSED_ION: PRECURSOR_M/Z 164.930053710938
493 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702
494 XCMS groupid (grpid): 88
495 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
496 PK$NUM_PEAK: 3
497 PK$PEAK: m/z int. rel.int.
498 113.554153442383 2184.888671875 0.2
499 164.930191040039 1087757.25 100
500 165.09033203125 2780.28442382812 0.26
501
502 RECORD_TITLE: MZ:164.9301 | RT:40.2 | grpid:88 | file:1
503 MS$FOCUSED_ION: PRECURSOR_M/Z 164.930053710938
504 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702
505 XCMS groupid (grpid): 88
506 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
507 PK$NUM_PEAK: 3
508 PK$PEAK: m/z int. rel.int.
509 113.554153442383 2184.888671875 0.2
510 164.930191040039 1087757.25 100
511 165.09033203125 2780.28442382812 0.26
512
513 RECORD_TITLE: MZ:165.0545 | RT:70.6 | grpid:89 | file:2
514 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054458618164
515 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
516 XCMS groupid (grpid): 89
517 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
518 PK$NUM_PEAK: 16
519 PK$PEAK: m/z int. rel.int.
520 100.539291381836 3935.75927734375 0.04
521 103.054618835449 417247.46875 4.08
522 105.044906616211 40683.4765625 0.4
523 107.049537658691 10046.58203125 0.1
524 109.065093994141 317792.625 3.11
525 118.064872741699 5888.3603515625 0.06
526 119.049331665039 4706528.5 46.06
527 120.057350158691 6141.52197265625 0.06
528 121.064956665039 244430.125 2.39
529 123.044151306152 10217871 100
530 137.0595703125 230678.90625 2.26
531 137.070190429688 8523.322265625 0.08
532 147.043930053711 1982656.25 19.4
533 160.074890136719 7089.93896484375 0.07
534 164.070022583008 30664.130859375 0.3
535 165.054534912109 567130.625 5.55
536
537 RECORD_TITLE: MZ:165.0545 | RT:70.6 | grpid:89 | file:2
538 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054458618164
539 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
540 XCMS groupid (grpid): 89
541 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
542 PK$NUM_PEAK: 16
543 PK$PEAK: m/z int. rel.int.
544 100.539291381836 3935.75927734375 0.04
545 103.054618835449 417247.46875 4.08
546 105.044906616211 40683.4765625 0.4
547 107.049537658691 10046.58203125 0.1
548 109.065093994141 317792.625 3.11
549 118.064872741699 5888.3603515625 0.06
550 119.049331665039 4706528.5 46.06
551 120.057350158691 6141.52197265625 0.06
552 121.064956665039 244430.125 2.39
553 123.044151306152 10217871 100
554 137.0595703125 230678.90625 2.26
555 137.070190429688 8523.322265625 0.08
556 147.043930053711 1982656.25 19.4
557 160.074890136719 7089.93896484375 0.07
558 164.070022583008 30664.130859375 0.3
559 165.054534912109 567130.625 5.55
560
561 RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1
562 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092178344727
563 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
564 XCMS groupid (grpid): 97
565 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
566 PK$NUM_PEAK: 11
567 PK$PEAK: m/z int. rel.int.
568 107.060668945312 16450.158203125 0.28
569 109.076354980469 971361 16.31
570 121.661956787109 4326.87255859375 0.07
571 124.087051391602 5956593 100
572 125.070938110352 102573.7578125 1.72
573 126.102600097656 31464.376953125 0.53
574 141.993515014648 6673.248046875 0.11
575 152.0810546875 13190.3134765625 0.22
576 153.064743041992 9025.560546875 0.15
577 153.075302124023 6579.4365234375 0.11
578 170.092330932617 1301886.75 21.86
579
580 RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1
581 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092178344727
582 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
583 XCMS groupid (grpid): 97
584 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
585 PK$NUM_PEAK: 11
586 PK$PEAK: m/z int. rel.int.
587 107.060668945312 16450.158203125 0.28
588 109.076354980469 971361 16.31
589 121.661956787109 4326.87255859375 0.07
590 124.087051391602 5956593 100
591 125.070938110352 102573.7578125 1.72
592 126.102600097656 31464.376953125 0.53
593 141.993515014648 6673.248046875 0.11
594 152.0810546875 13190.3134765625 0.22
595 153.064743041992 9025.560546875 0.15
596 153.075302124023 6579.4365234375 0.11
597 170.092330932617 1301886.75 21.86
598
599 RECORD_TITLE: MZ:178.0585 | RT:45.4 | grpid:106 | file:1
600 MS$FOCUSED_ION: PRECURSOR_M/Z 178.058502197266
601 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
602 XCMS groupid (grpid): 106
603 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
604 PK$NUM_PEAK: 8
605 PK$PEAK: m/z int. rel.int.
606 105.042701721191 18699.494140625 1.23
607 132.053298950195 6451.77587890625 0.42
608 133.037292480469 317993.375 20.91
609 134.069046020508 18599.423828125 1.22
610 139.946014404297 3551.38818359375 0.23
611 160.047637939453 14908.2802734375 0.98
612 161.032012939453 5340.20654296875 0.35
613 178.058624267578 1521016.25 100
614
615 RECORD_TITLE: MZ:178.0585 | RT:45.4 | grpid:106 | file:1
616 MS$FOCUSED_ION: PRECURSOR_M/Z 178.058502197266
617 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
618 XCMS groupid (grpid): 106
619 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
620 PK$NUM_PEAK: 8
621 PK$PEAK: m/z int. rel.int.
622 105.042701721191 18699.494140625 1.23
623 132.053298950195 6451.77587890625 0.42
624 133.037292480469 317993.375 20.91
625 134.069046020508 18599.423828125 1.22
626 139.946014404297 3551.38818359375 0.23
627 160.047637939453 14908.2802734375 0.98
628 161.032012939453 5340.20654296875 0.35
629 178.058624267578 1521016.25 100
630
631 RECORD_TITLE: MZ:182.081 | RT:70.6 | grpid:114 | file:2
632 MS$FOCUSED_ION: PRECURSOR_M/Z 182.081039428711
633 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
634 XCMS groupid (grpid): 114
635 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
636 PK$NUM_PEAK: 15
637 PK$PEAK: m/z int. rel.int.
638 103.054618835449 198073.015625 1.2
639 107.049377441406 148026.125 0.9
640 108.081100463867 17804.21484375 0.11
641 109.065116882324 139673.46875 0.85
642 118.065338134766 168543.90625 1.02
643 119.049339294434 5599575.5 34
644 121.064888000488 195145.625 1.18
645 123.044204711914 7696469 46.73
646 136.075637817383 16471685 100
647 137.059722900391 100486.8125 0.61
648 141.053939819336 10540.8369140625 0.06
649 147.0439453125 2737939.75 16.62
650 164.070251464844 15925.1796875 0.1
651 165.054565429688 5599976 34
652 182.081069946289 506954.8125 3.08
653
654 RECORD_TITLE: MZ:182.081 | RT:70.6 | grpid:114 | file:2
655 MS$FOCUSED_ION: PRECURSOR_M/Z 182.081039428711
656 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
657 XCMS groupid (grpid): 114
658 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
659 PK$NUM_PEAK: 15
660 PK$PEAK: m/z int. rel.int.
661 103.054618835449 198073.015625 1.2
662 107.049377441406 148026.125 0.9
663 108.081100463867 17804.21484375 0.11
664 109.065116882324 139673.46875 0.85
665 118.065338134766 168543.90625 1.02
666 119.049339294434 5599575.5 34
667 121.064888000488 195145.625 1.18
668 123.044204711914 7696469 46.73
669 136.075637817383 16471685 100
670 137.059722900391 100486.8125 0.61
671 141.053939819336 10540.8369140625 0.06
672 147.0439453125 2737939.75 16.62
673 164.070251464844 15925.1796875 0.1
674 165.054565429688 5599976 34
675 182.081069946289 506954.8125 3.08
676
677 RECORD_TITLE: MZ:189.1232 | RT:49.2 | grpid:127 | file:1
678 MS$FOCUSED_ION: PRECURSOR_M/Z 189.123199462891
679 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
680 XCMS groupid (grpid): 127
681 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
682 PK$NUM_PEAK: 11
683 PK$PEAK: m/z int. rel.int.
684 115.086784362793 8240.8359375 2.82
685 116.070785522461 66374.9765625 22.72
686 118.086532592773 292157.0625 100
687 130.086364746094 7183.04931640625 2.46
688 143.118041992188 74548.171875 25.52
689 144.112991333008 34779.625 11.9
690 158.09309387207 4647.126953125 1.59
691 172.108306884766 6683.4912109375 2.29
692 183.845306396484 3709.67822265625 1.27
693 189.123382568359 82376.6484375 28.2
694 189.135848999023 52375.484375 17.93
695
696 RECORD_TITLE: MZ:189.1232 | RT:49.2 | grpid:127 | file:1
697 MS$FOCUSED_ION: PRECURSOR_M/Z 189.123199462891
698 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
699 XCMS groupid (grpid): 127
700 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
701 PK$NUM_PEAK: 11
702 PK$PEAK: m/z int. rel.int.
703 115.086784362793 8240.8359375 2.82
704 116.070785522461 66374.9765625 22.72
705 118.086532592773 292157.0625 100
706 130.086364746094 7183.04931640625 2.46
707 143.118041992188 74548.171875 25.52
708 144.112991333008 34779.625 11.9
709 158.09309387207 4647.126953125 1.59
710 172.108306884766 6683.4912109375 2.29
711 183.845306396484 3709.67822265625 1.27
712 189.123382568359 82376.6484375 28.2
713 189.135848999023 52375.484375 17.93
714
715 RECORD_TITLE: MZ:191.0402 | RT:41.7 | grpid:131 | file:1
716 MS$FOCUSED_ION: PRECURSOR_M/Z 191.040191650391
717 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
718 XCMS groupid (grpid): 131
719 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
720 PK$NUM_PEAK: 11
721 PK$PEAK: m/z int. rel.int.
722 102.055397033691 6061.30029296875 0.19
723 111.853385925293 4386.8701171875 0.14
724 115.874839782715 4441.072265625 0.14
725 116.986557006836 4422.6650390625 0.14
726 120.003273010254 7490.83056640625 0.23
727 120.065788269043 36437.609375 1.13
728 130.024032592773 6415.89990234375 0.2
729 133.80451965332 5088.212890625 0.16
730 173.029708862305 610622 18.98
731 191.040267944336 3217774.75 100
732 191.076446533203 999525 31.06
733
734 RECORD_TITLE: MZ:191.0402 | RT:41.7 | grpid:131 | file:1
735 MS$FOCUSED_ION: PRECURSOR_M/Z 191.040191650391
736 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
737 XCMS groupid (grpid): 131
738 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
739 PK$NUM_PEAK: 11
740 PK$PEAK: m/z int. rel.int.
741 102.055397033691 6061.30029296875 0.19
742 111.853385925293 4386.8701171875 0.14
743 115.874839782715 4441.072265625 0.14
744 116.986557006836 4422.6650390625 0.14
745 120.003273010254 7490.83056640625 0.23
746 120.065788269043 36437.609375 1.13
747 130.024032592773 6415.89990234375 0.2
748 133.80451965332 5088.212890625 0.16
749 173.029708862305 610622 18.98
750 191.040267944336 3217774.75 100
751 191.076446533203 999525 31.06
752
753 RECORD_TITLE: MZ:192.0687 | RT:121.8 | grpid:134 | file:2
754 MS$FOCUSED_ION: PRECURSOR_M/Z 192.06867980957
755 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
756 XCMS groupid (grpid): 134
757 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
758 PK$NUM_PEAK: 9
759 PK$PEAK: m/z int. rel.int.
760 102.055397033691 3442.68041992188 4.92
761 104.053359985352 70038.1953125 100
762 133.031921386719 29066.0625 41.5
763 144.065444946289 54286.5 77.51
764 146.063888549805 4671.99365234375 6.67
765 150.05842590332 24492.08984375 34.97
766 171.473907470703 2700.43920898438 3.86
767 181.562118530273 2402.322265625 3.43
768 193.007995605469 2239.99389648438 3.2
769
770 RECORD_TITLE: MZ:192.0687 | RT:121.8 | grpid:134 | file:2
771 MS$FOCUSED_ION: PRECURSOR_M/Z 192.06867980957
772 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
773 XCMS groupid (grpid): 134
774 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
775 PK$NUM_PEAK: 9
776 PK$PEAK: m/z int. rel.int.
777 102.055397033691 3442.68041992188 4.92
778 104.053359985352 70038.1953125 100
779 133.031921386719 29066.0625 41.5
780 144.065444946289 54286.5 77.51
781 146.063888549805 4671.99365234375 6.67
782 150.05842590332 24492.08984375 34.97
783 171.473907470703 2700.43920898438 3.86
784 181.562118530273 2402.322265625 3.43
785 193.007995605469 2239.99389648438 3.2
786
787 RECORD_TITLE: MZ:194.0325 | RT:45.4 | grpid:136 | file:1
788 MS$FOCUSED_ION: PRECURSOR_M/Z 194.032531738281
789 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
790 XCMS groupid (grpid): 136
791 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
792 PK$NUM_PEAK: 3
793 PK$PEAK: m/z int. rel.int.
794 103.315864562988 2078.95581054688 54.54
795 158.081451416016 3618.328125 94.92
796 194.032531738281 3812.11279296875 100
797
798 RECORD_TITLE: MZ:194.0325 | RT:45.4 | grpid:136 | file:1
799 MS$FOCUSED_ION: PRECURSOR_M/Z 194.032531738281
800 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
801 XCMS groupid (grpid): 136
802 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
803 PK$NUM_PEAK: 3
804 PK$PEAK: m/z int. rel.int.
805 103.315864562988 2078.95581054688 54.54
806 158.081451416016 3618.328125 94.92
807 194.032531738281 3812.11279296875 100
808
809 RECORD_TITLE: MZ:200.0405 | RT:44.1 | grpid:143 | file:2
810 MS$FOCUSED_ION: PRECURSOR_M/Z 200.040496826172
811 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488
812 XCMS groupid (grpid): 143
813 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
814 PK$NUM_PEAK: 12
815 PK$PEAK: m/z int. rel.int.
816 112.010238647461 2995.43188476562 0.14
817 117.042633056641 5056.5439453125 0.24
818 117.987663269043 71179.4375 3.38
819 123.095741271973 2928.32397460938 0.14
820 127.032501220703 4841.11767578125 0.23
821 132.053314208984 40222.88671875 1.91
822 140.045013427734 2847.90087890625 0.14
823 140.994918823242 43853.734375 2.08
824 154.035140991211 12319.0732421875 0.58
825 182.029663085938 4039.810546875 0.19
826 183.013336181641 3542.32104492188 0.17
827 200.040573120117 2105842.25 100
828
829 RECORD_TITLE: MZ:200.0405 | RT:44.1 | grpid:143 | file:2
830 MS$FOCUSED_ION: PRECURSOR_M/Z 200.040496826172
831 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488
832 XCMS groupid (grpid): 143
833 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
834 PK$NUM_PEAK: 12
835 PK$PEAK: m/z int. rel.int.
836 112.010238647461 2995.43188476562 0.14
837 117.042633056641 5056.5439453125 0.24
838 117.987663269043 71179.4375 3.38
839 123.095741271973 2928.32397460938 0.14
840 127.032501220703 4841.11767578125 0.23
841 132.053314208984 40222.88671875 1.91
842 140.045013427734 2847.90087890625 0.14
843 140.994918823242 43853.734375 2.08
844 154.035140991211 12319.0732421875 0.58
845 182.029663085938 4039.810546875 0.19
846 183.013336181641 3542.32104492188 0.17
847 200.040573120117 2105842.25 100
848
849 RECORD_TITLE: MZ:203.1388 | RT:72.2 | grpid:150 | file:2
850 MS$FOCUSED_ION: PRECURSOR_M/Z 203.138793945312
851 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
852 XCMS groupid (grpid): 150
853 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
854 PK$NUM_PEAK: 10
855 PK$PEAK: m/z int. rel.int.
856 110.816787719727 6078.2109375 1.77
857 110.913383483887 5809.0341796875 1.69
858 116.07071685791 9309.0751953125 2.71
859 132.101974487305 343618 100
860 140.107208251953 25047.279296875 7.29
861 157.133499145508 110757.7578125 32.23
862 161.096633911133 10988.53515625 3.2
863 203.110626220703 8525.052734375 2.48
864 203.137939453125 117729.3359375 34.26
865 211.507141113281 6815.84912109375 1.98
866
867 RECORD_TITLE: MZ:203.1388 | RT:72.2 | grpid:150 | file:2
868 MS$FOCUSED_ION: PRECURSOR_M/Z 203.138793945312
869 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
870 XCMS groupid (grpid): 150
871 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
872 PK$NUM_PEAK: 10
873 PK$PEAK: m/z int. rel.int.
874 110.816787719727 6078.2109375 1.77
875 110.913383483887 5809.0341796875 1.69
876 116.07071685791 9309.0751953125 2.71
877 132.101974487305 343618 100
878 140.107208251953 25047.279296875 7.29
879 157.133499145508 110757.7578125 32.23
880 161.096633911133 10988.53515625 3.2
881 203.110626220703 8525.052734375 2.48
882 203.137939453125 117729.3359375 34.26
883 211.507141113281 6815.84912109375 1.98
884
885 RECORD_TITLE: MZ:204.1228 | RT:56.9 | grpid:152 | file:2
886 MS$FOCUSED_ION: PRECURSOR_M/Z 204.122817993164
887 AC$CHROMATOGRAPHY: RETENTION_TIME 56.9384052
888 XCMS groupid (grpid): 152
889 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
890 PK$NUM_PEAK: 11
891 PK$PEAK: m/z int. rel.int.
892 103.039604187012 44728.91015625 0.48
893 103.384941101074 28550.306640625 0.31
894 113.250282287598 26210.8046875 0.28
895 117.074279785156 42779.11328125 0.46
896 126.05517578125 106649.859375 1.14
897 129.07829284668 98631.4765625 1.06
898 144.090408325195 25124.802734375 0.27
899 144.101928710938 1344056.125 14.39
900 145.049514770508 4096653.75 43.86
901 173.963897705078 26845.693359375 0.29
902 204.123001098633 9339472 100
903
904 RECORD_TITLE: MZ:204.1228 | RT:56.9 | grpid:152 | file:2
905 MS$FOCUSED_ION: PRECURSOR_M/Z 204.122817993164
906 AC$CHROMATOGRAPHY: RETENTION_TIME 56.9384052
907 XCMS groupid (grpid): 152
908 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
909 PK$NUM_PEAK: 11
910 PK$PEAK: m/z int. rel.int.
911 103.039604187012 44728.91015625 0.48
912 103.384941101074 28550.306640625 0.31
913 113.250282287598 26210.8046875 0.28
914 117.074279785156 42779.11328125 0.46
915 126.05517578125 106649.859375 1.14
916 129.07829284668 98631.4765625 1.06
917 144.090408325195 25124.802734375 0.27
918 144.101928710938 1344056.125 14.39
919 145.049514770508 4096653.75 43.86
920 173.963897705078 26845.693359375 0.29
921 204.123001098633 9339472 100
922
923 RECORD_TITLE: MZ:207.0141 | RT:41.8 | grpid:158 | file:2
924 MS$FOCUSED_ION: PRECURSOR_M/Z 207.014144897461
925 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645
926 XCMS groupid (grpid): 158
927 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
928 PK$NUM_PEAK: 19
929 PK$PEAK: m/z int. rel.int.
930 102.055213928223 14664.9248046875 10.68
931 104.992233276367 2625.12451171875 1.91
932 120.00316619873 3167.53002929688 2.31
933 120.065727233887 39810.953125 28.98
934 125.714157104492 2278.95581054688 1.66
935 125.770439147949 2413.32568359375 1.76
936 130.049896240234 9405.2138671875 6.85
937 145.133407592773 2169.822265625 1.58
938 146.981994628906 18833.076171875 13.71
939 147.985076904297 12737.52734375 9.27
940 149.018768310547 3681.16088867188 2.68
941 169.94026184082 2372.8515625 1.73
942 177.024551391602 9060.5927734375 6.6
943 189.087188720703 11364.271484375 8.27
944 207.014282226562 137352.125 100
945 207.034118652344 5699.5263671875 4.15
946 207.052230834961 15843.6455078125 11.54
947 207.098617553711 2919.48852539062 2.13
948 207.174377441406 3961.92211914062 2.88
949
950 RECORD_TITLE: MZ:207.0141 | RT:41.8 | grpid:158 | file:2
951 MS$FOCUSED_ION: PRECURSOR_M/Z 207.014144897461
952 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645
953 XCMS groupid (grpid): 158
954 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
955 PK$NUM_PEAK: 19
956 PK$PEAK: m/z int. rel.int.
957 102.055213928223 14664.9248046875 10.68
958 104.992233276367 2625.12451171875 1.91
959 120.00316619873 3167.53002929688 2.31
960 120.065727233887 39810.953125 28.98
961 125.714157104492 2278.95581054688 1.66
962 125.770439147949 2413.32568359375 1.76
963 130.049896240234 9405.2138671875 6.85
964 145.133407592773 2169.822265625 1.58
965 146.981994628906 18833.076171875 13.71
966 147.985076904297 12737.52734375 9.27
967 149.018768310547 3681.16088867188 2.68
968 169.94026184082 2372.8515625 1.73
969 177.024551391602 9060.5927734375 6.6
970 189.087188720703 11364.271484375 8.27
971 207.014282226562 137352.125 100
972 207.034118652344 5699.5263671875 4.15
973 207.052230834961 15843.6455078125 11.54
974 207.098617553711 2919.48852539062 2.13
975 207.174377441406 3961.92211914062 2.88
976
977 RECORD_TITLE: MZ:214.0642 | RT:55.4 | grpid:172 | file:2
978 MS$FOCUSED_ION: PRECURSOR_M/Z 214.064239501953
979 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188
980 XCMS groupid (grpid): 172
981 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
982 PK$NUM_PEAK: 14
983 PK$PEAK: m/z int. rel.int.
984 100.022003173828 18210.814453125 0.48
985 112.021865844727 105520.359375 2.8
986 112.029098510742 4534.3564453125 0.12
987 127.032608032227 3771385.25 100
988 129.048873901367 9994.1298828125 0.26
989 137.094848632812 40517.13671875 1.07
990 139.032440185547 14027.0390625 0.37
991 141.000549316406 32761.166015625 0.87
992 141.048263549805 10484.16796875 0.28
993 158.02702331543 16497.7265625 0.44
994 170.074661254883 55442.0390625 1.47
995 197.064270019531 5371.8564453125 0.14
996 197.093124389648 3679.029296875 0.1
997 214.064468383789 307880.84375 8.16
998
999 RECORD_TITLE: MZ:214.0642 | RT:55.4 | grpid:172 | file:2
1000 MS$FOCUSED_ION: PRECURSOR_M/Z 214.064239501953
1001 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188
1002 XCMS groupid (grpid): 172
1003 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1004 PK$NUM_PEAK: 14
1005 PK$PEAK: m/z int. rel.int.
1006 100.022003173828 18210.814453125 0.48
1007 112.021865844727 105520.359375 2.8
1008 112.029098510742 4534.3564453125 0.12
1009 127.032608032227 3771385.25 100
1010 129.048873901367 9994.1298828125 0.26
1011 137.094848632812 40517.13671875 1.07
1012 139.032440185547 14027.0390625 0.37
1013 141.000549316406 32761.166015625 0.87
1014 141.048263549805 10484.16796875 0.28
1015 158.02702331543 16497.7265625 0.44
1016 170.074661254883 55442.0390625 1.47
1017 197.064270019531 5371.8564453125 0.14
1018 197.093124389648 3679.029296875 0.1
1019 214.064468383789 307880.84375 8.16
1020
1021 RECORD_TITLE: MZ:218.1385 | RT:89.8 | grpid:180 | file:2
1022 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138458251953
1023 AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544
1024 XCMS groupid (grpid): 180
1025 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1026 PK$NUM_PEAK: 7
1027 PK$PEAK: m/z int. rel.int.
1028 134.753372192383 3845.90234375 0.73
1029 144.101928710938 78533.609375 14.94
1030 159.065155029297 285395.5 54.31
1031 175.136749267578 3432.48364257812 0.65
1032 210.694976806641 3835.62744140625 0.73
1033 218.07666015625 8092.6728515625 1.54
1034 218.138702392578 525536.25 100
1035
1036 RECORD_TITLE: MZ:218.1385 | RT:89.8 | grpid:180 | file:2
1037 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138458251953
1038 AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544
1039 XCMS groupid (grpid): 180
1040 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1041 PK$NUM_PEAK: 7
1042 PK$PEAK: m/z int. rel.int.
1043 134.753372192383 3845.90234375 0.73
1044 144.101928710938 78533.609375 14.94
1045 159.065155029297 285395.5 54.31
1046 175.136749267578 3432.48364257812 0.65
1047 210.694976806641 3835.62744140625 0.73
1048 218.07666015625 8092.6728515625 1.54
1049 218.138702392578 525536.25 100
1050
1051 RECORD_TITLE: MZ:219.1337 | RT:83.6 | grpid:182 | file:2
1052 MS$FOCUSED_ION: PRECURSOR_M/Z 219.133697509766
1053 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
1054 XCMS groupid (grpid): 182
1055 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1056 PK$NUM_PEAK: 17
1057 PK$PEAK: m/z int. rel.int.
1058 105.063270568848 4203.001953125 0.18
1059 110.096893310547 4522.54443359375 0.19
1060 112.11270904541 5338.60205078125 0.23
1061 116.986259460449 5649.759765625 0.24
1062 117.06591796875 4515.78662109375 0.19
1063 126.091438293457 20249.6015625 0.86
1064 128.107208251953 120659.59375 5.12
1065 132.101974487305 2357033.25 100
1066 133.10124206543 5141.18505859375 0.22
1067 155.117614746094 24253.45703125 1.03
1068 172.097229003906 28655.04296875 1.22
1069 173.128463745117 1074516.375 45.59
1070 201.123107910156 142628.015625 6.05
1071 203.142913818359 105523.640625 4.48
1072 219.134048461914 212437.609375 9.01
1073 219.174209594727 327119.375 13.88
1074 222.249847412109 3721.74389648438 0.16
1075
1076 RECORD_TITLE: MZ:219.1337 | RT:83.6 | grpid:182 | file:2
1077 MS$FOCUSED_ION: PRECURSOR_M/Z 219.133697509766
1078 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
1079 XCMS groupid (grpid): 182
1080 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1081 PK$NUM_PEAK: 17
1082 PK$PEAK: m/z int. rel.int.
1083 105.063270568848 4203.001953125 0.18
1084 110.096893310547 4522.54443359375 0.19
1085 112.11270904541 5338.60205078125 0.23
1086 116.986259460449 5649.759765625 0.24
1087 117.06591796875 4515.78662109375 0.19
1088 126.091438293457 20249.6015625 0.86
1089 128.107208251953 120659.59375 5.12
1090 132.101974487305 2357033.25 100
1091 133.10124206543 5141.18505859375 0.22
1092 155.117614746094 24253.45703125 1.03
1093 172.097229003906 28655.04296875 1.22
1094 173.128463745117 1074516.375 45.59
1095 201.123107910156 142628.015625 6.05
1096 203.142913818359 105523.640625 4.48
1097 219.134048461914 212437.609375 9.01
1098 219.174209594727 327119.375 13.88
1099 222.249847412109 3721.74389648438 0.16
1100
1101 RECORD_TITLE: MZ:227.1135 | RT:47.1 | grpid:199 | file:2
1102 MS$FOCUSED_ION: PRECURSOR_M/Z 227.113540649414
1103 AC$CHROMATOGRAPHY: RETENTION_TIME 47.0589156
1104 XCMS groupid (grpid): 199
1105 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1106 PK$NUM_PEAK: 26
1107 PK$PEAK: m/z int. rel.int.
1108 110.071632385254 4015777.25 100
1109 112.087242126465 22876.357421875 0.57
1110 116.062522888184 5434.8310546875 0.14
1111 116.070861816406 226792.078125 5.65
1112 122.071510314941 580428.625 14.45
1113 128.032089233398 74231.078125 1.85
1114 136.086791992188 32750.228515625 0.82
1115 138.06608581543 28351.646484375 0.71
1116 139.05094909668 6357.27099609375 0.16
1117 146.071029663086 81610.0078125 2.03
1118 152.081771850586 198174.9375 4.93
1119 156.076812744141 1565822.625 38.99
1120 164.081832885742 504408.21875 12.56
1121 164.141479492188 5804.94580078125 0.14
1122 166.061492919922 7163.70751953125 0.18
1123 166.097686767578 10044.3232421875 0.25
1124 178.063537597656 5560.33203125 0.14
1125 180.076644897461 149616.5 3.73
1126 181.108612060547 344560.375 8.58
1127 185.092254638672 33003.75390625 0.82
1128 192.077011108398 102114.21875 2.54
1129 198.086807250977 61685.7109375 1.54
1130 198.102767944336 5951.31640625 0.15
1131 209.104507446289 41406.42578125 1.03
1132 210.087265014648 682425.875 16.99
1133 227.117202758789 149649.421875 3.73
1134
1135 RECORD_TITLE: MZ:227.1135 | RT:47.1 | grpid:199 | file:2
1136 MS$FOCUSED_ION: PRECURSOR_M/Z 227.113540649414
1137 AC$CHROMATOGRAPHY: RETENTION_TIME 47.0589156
1138 XCMS groupid (grpid): 199
1139 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1140 PK$NUM_PEAK: 26
1141 PK$PEAK: m/z int. rel.int.
1142 110.071632385254 4015777.25 100
1143 112.087242126465 22876.357421875 0.57
1144 116.062522888184 5434.8310546875 0.14
1145 116.070861816406 226792.078125 5.65
1146 122.071510314941 580428.625 14.45
1147 128.032089233398 74231.078125 1.85
1148 136.086791992188 32750.228515625 0.82
1149 138.06608581543 28351.646484375 0.71
1150 139.05094909668 6357.27099609375 0.16
1151 146.071029663086 81610.0078125 2.03
1152 152.081771850586 198174.9375 4.93
1153 156.076812744141 1565822.625 38.99
1154 164.081832885742 504408.21875 12.56
1155 164.141479492188 5804.94580078125 0.14
1156 166.061492919922 7163.70751953125 0.18
1157 166.097686767578 10044.3232421875 0.25
1158 178.063537597656 5560.33203125 0.14
1159 180.076644897461 149616.5 3.73
1160 181.108612060547 344560.375 8.58
1161 185.092254638672 33003.75390625 0.82
1162 192.077011108398 102114.21875 2.54
1163 198.086807250977 61685.7109375 1.54
1164 198.102767944336 5951.31640625 0.15
1165 209.104507446289 41406.42578125 1.03
1166 210.087265014648 682425.875 16.99
1167 227.117202758789 149649.421875 3.73
1168
1169 RECORD_TITLE: MZ:229.1544 | RT:110.6 | grpid:205 | file:2
1170 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154403686523
1171 AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792
1172 XCMS groupid (grpid): 205
1173 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1174 PK$NUM_PEAK: 13
1175 PK$PEAK: m/z int. rel.int.
1176 111.823776245117 3158.60302734375 0.08
1177 114.05517578125 133561.359375 3.56
1178 114.09156036377 56416.01171875 1.5
1179 116.070823669434 34940.0546875 0.93
1180 118.086433410645 152664.328125 4.07
1181 124.075736999512 150421.125 4.01
1182 126.091659545898 21493.138671875 0.57
1183 138.091064453125 28345.015625 0.76
1184 142.086212158203 1188447.125 31.7
1185 155.117919921875 16436.8359375 0.44
1186 170.080856323242 60972.6015625 1.63
1187 183.112701416016 201120.578125 5.36
1188 229.154495239258 3749332.75 100
1189
1190 RECORD_TITLE: MZ:229.1544 | RT:110.6 | grpid:205 | file:2
1191 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154403686523
1192 AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792
1193 XCMS groupid (grpid): 205
1194 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1195 PK$NUM_PEAK: 13
1196 PK$PEAK: m/z int. rel.int.
1197 111.823776245117 3158.60302734375 0.08
1198 114.05517578125 133561.359375 3.56
1199 114.09156036377 56416.01171875 1.5
1200 116.070823669434 34940.0546875 0.93
1201 118.086433410645 152664.328125 4.07
1202 124.075736999512 150421.125 4.01
1203 126.091659545898 21493.138671875 0.57
1204 138.091064453125 28345.015625 0.76
1205 142.086212158203 1188447.125 31.7
1206 155.117919921875 16436.8359375 0.44
1207 170.080856323242 60972.6015625 1.63
1208 183.112701416016 201120.578125 5.36
1209 229.154495239258 3749332.75 100
1210
1211 RECORD_TITLE: MZ:230.1384 | RT:117 | grpid:206 | file:2
1212 MS$FOCUSED_ION: PRECURSOR_M/Z 230.138442993164
1213 AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448
1214 XCMS groupid (grpid): 206
1215 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1216 PK$NUM_PEAK: 5
1217 PK$PEAK: m/z int. rel.int.
1218 103.442092895508 2566.20703125 9.14
1219 154.53678894043 2769.9482421875 9.87
1220 171.06477355957 25066.97265625 89.31
1221 199.904586791992 2728.13745117188 9.72
1222 230.13835144043 28067.6171875 100
1223
1224 RECORD_TITLE: MZ:230.1384 | RT:117 | grpid:206 | file:2
1225 MS$FOCUSED_ION: PRECURSOR_M/Z 230.138442993164
1226 AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448
1227 XCMS groupid (grpid): 206
1228 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1229 PK$NUM_PEAK: 5
1230 PK$PEAK: m/z int. rel.int.
1231 103.442092895508 2566.20703125 9.14
1232 154.53678894043 2769.9482421875 9.87
1233 171.06477355957 25066.97265625 89.31
1234 199.904586791992 2728.13745117188 9.72
1235 230.13835144043 28067.6171875 100
1236
1237 RECORD_TITLE: MZ:231.1699 | RT:131.1 | grpid:209 | file:2
1238 MS$FOCUSED_ION: PRECURSOR_M/Z 231.169860839844
1239 AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558
1240 XCMS groupid (grpid): 209
1241 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1242 PK$NUM_PEAK: 6
1243 PK$PEAK: m/z int. rel.int.
1244 116.427024841309 2544.30590820312 8.85
1245 118.086326599121 28757.314453125 100
1246 134.190277099609 2779.22607421875 9.66
1247 185.16487121582 11899.6162109375 41.38
1248 231.170867919922 12690.720703125 44.13
1249 242.216293334961 3109.39599609375 10.81
1250
1251 RECORD_TITLE: MZ:231.1699 | RT:131.1 | grpid:209 | file:2
1252 MS$FOCUSED_ION: PRECURSOR_M/Z 231.169860839844
1253 AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558
1254 XCMS groupid (grpid): 209
1255 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1256 PK$NUM_PEAK: 6
1257 PK$PEAK: m/z int. rel.int.
1258 116.427024841309 2544.30590820312 8.85
1259 118.086326599121 28757.314453125 100
1260 134.190277099609 2779.22607421875 9.66
1261 185.16487121582 11899.6162109375 41.38
1262 231.170867919922 12690.720703125 44.13
1263 242.216293334961 3109.39599609375 10.81
1264
1265 RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:1
1266 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149154663086
1267 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
1268 XCMS groupid (grpid): 214
1269 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1270 PK$NUM_PEAK: 10
1271 PK$PEAK: m/z int. rel.int.
1272 102.055374145508 86910.296875 28.65
1273 120.065704345703 303368.0625 100
1274 130.049865722656 77713.6015625 25.62
1275 132.102035522461 5361.0576171875 1.77
1276 142.122955322266 5992.06689453125 1.98
1277 145.37971496582 4975.8681640625 1.64
1278 152.107040405273 6148.76708984375 2.03
1279 187.143295288086 7237.05029296875 2.39
1280 215.139175415039 48739.20703125 16.07
1281 233.149841308594 30125.052734375 9.93
1282
1283 RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:1
1284 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149154663086
1285 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
1286 XCMS groupid (grpid): 214
1287 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1288 PK$NUM_PEAK: 10
1289 PK$PEAK: m/z int. rel.int.
1290 102.055374145508 86910.296875 28.65
1291 120.065704345703 303368.0625 100
1292 130.049865722656 77713.6015625 25.62
1293 132.102035522461 5361.0576171875 1.77
1294 142.122955322266 5992.06689453125 1.98
1295 145.37971496582 4975.8681640625 1.64
1296 152.107040405273 6148.76708984375 2.03
1297 187.143295288086 7237.05029296875 2.39
1298 215.139175415039 48739.20703125 16.07
1299 233.149841308594 30125.052734375 9.93
1300
1301 RECORD_TITLE: MZ:244.9538 | RT:41.1 | grpid:234 | file:2
1302 MS$FOCUSED_ION: PRECURSOR_M/Z 244.953842163086
1303 AC$CHROMATOGRAPHY: RETENTION_TIME 41.0984136
1304 XCMS groupid (grpid): 234
1305 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1306 PK$NUM_PEAK: 9
1307 PK$PEAK: m/z int. rel.int.
1308 104.992698669434 416298.96875 100
1309 104.999923706055 7185.41552734375 1.73
1310 134.019241333008 22449.341796875 5.39
1311 146.019165039062 4753.09130859375 1.14
1312 162.95100402832 3315.03491210938 0.8
1313 183.394256591797 2706.86157226562 0.65
1314 186.912048339844 68123.859375 16.36
1315 186.99592590332 4615.99462890625 1.11
1316 204.922622680664 49536.19921875 11.9
1317
1318 RECORD_TITLE: MZ:244.9538 | RT:41.1 | grpid:234 | file:2
1319 MS$FOCUSED_ION: PRECURSOR_M/Z 244.953842163086
1320 AC$CHROMATOGRAPHY: RETENTION_TIME 41.0984136
1321 XCMS groupid (grpid): 234
1322 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1323 PK$NUM_PEAK: 9
1324 PK$PEAK: m/z int. rel.int.
1325 104.992698669434 416298.96875 100
1326 104.999923706055 7185.41552734375 1.73
1327 134.019241333008 22449.341796875 5.39
1328 146.019165039062 4753.09130859375 1.14
1329 162.95100402832 3315.03491210938 0.8
1330 183.394256591797 2706.86157226562 0.65
1331 186.912048339844 68123.859375 16.36
1332 186.99592590332 4615.99462890625 1.11
1333 204.922622680664 49536.19921875 11.9
1334
1335 RECORD_TITLE: MZ:245.0764 | RT:83.4 | grpid:235 | file:1
1336 MS$FOCUSED_ION: PRECURSOR_M/Z 245.076446533203
1337 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
1338 XCMS groupid (grpid): 235
1339 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1340 PK$NUM_PEAK: 8
1341 PK$PEAK: m/z int. rel.int.
1342 102.847290039062 7233.47998046875 0.33
1343 103.039291381836 12718.3603515625 0.58
1344 113.034873962402 2177657.75 100
1345 115.039009094238 51866.30859375 2.38
1346 127.821929931641 6439.4697265625 0.3
1347 133.049758911133 79959.2890625 3.67
1348 183.691345214844 6732.88623046875 0.31
1349 245.160766601562 16266.2109375 0.75
1350
1351 RECORD_TITLE: MZ:245.0764 | RT:83.4 | grpid:235 | file:1
1352 MS$FOCUSED_ION: PRECURSOR_M/Z 245.076446533203
1353 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
1354 XCMS groupid (grpid): 235
1355 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1356 PK$NUM_PEAK: 8
1357 PK$PEAK: m/z int. rel.int.
1358 102.847290039062 7233.47998046875 0.33
1359 103.039291381836 12718.3603515625 0.58
1360 113.034873962402 2177657.75 100
1361 115.039009094238 51866.30859375 2.38
1362 127.821929931641 6439.4697265625 0.3
1363 133.049758911133 79959.2890625 3.67
1364 183.691345214844 6732.88623046875 0.31
1365 245.160766601562 16266.2109375 0.75
1366
1367 RECORD_TITLE: MZ:246.1446 | RT:56.2 | grpid:238 | file:2
1368 MS$FOCUSED_ION: PRECURSOR_M/Z 246.144577026367
1369 AC$CHROMATOGRAPHY: RETENTION_TIME 56.1655458
1370 XCMS groupid (grpid): 238
1371 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1372 PK$NUM_PEAK: 40
1373 PK$PEAK: m/z int. rel.int.
1374 100.076126098633 13507.232421875 1.34
1375 101.071449279785 79448.5546875 7.91
1376 101.10791015625 12414.9365234375 1.24
1377 102.055488586426 7000.93603515625 0.7
1378 105.111312866211 3550.4013671875 0.35
1379 111.055686950684 4715.681640625 0.47
1380 112.087326049805 31429.337890625 3.13
1381 116.071029663086 5825.57421875 0.58
1382 117.074378967285 4742.4384765625 0.47
1383 117.10237121582 36997.4921875 3.68
1384 118.086387634277 61979.0078125 6.17
1385 127.533218383789 3126.70092773438 0.31
1386 129.102493286133 119557.765625 11.9
1387 129.113388061523 17992.248046875 1.79
1388 130.049987792969 894460.25 89
1389 130.086349487305 163269.09375 16.25
1390 130.096298217773 5541.70068359375 0.55
1391 138.091659545898 4977.36181640625 0.5
1392 138.102569580078 10837.1796875 1.08
1393 144.558670043945 3019.34936523438 0.3
1394 147.076416015625 1005005 100
1395 147.112762451172 190010.625 18.91
1396 156.300552368164 3563.12890625 0.35
1397 158.09245300293 3216.63720703125 0.32
1398 171.076248168945 3413.69702148438 0.34
1399 177.550689697266 3003.36254882812 0.3
1400 183.11262512207 28672.052734375 2.85
1401 190.794464111328 3111.716796875 0.31
1402 194.081283569336 3054.80810546875 0.3
1403 200.048919677734 17289.095703125 1.72
1404 211.143585205078 4624.5439453125 0.46
1405 214.018432617188 2903.59130859375 0.29
1406 228.133575439453 33692.7421875 3.35
1407 229.118698120117 35895.65234375 3.57
1408 229.154357910156 6166.2578125 0.61
1409 246.05500793457 10908.7216796875 1.09
1410 246.14274597168 40747.77734375 4.05
1411 246.180313110352 44600.65625 4.44
1412 246.202621459961 5074.580078125 0.5
1413 262.875 3137.12841796875 0.31
1414
1415 RECORD_TITLE: MZ:246.1446 | RT:56.2 | grpid:238 | file:2
1416 MS$FOCUSED_ION: PRECURSOR_M/Z 246.144577026367
1417 AC$CHROMATOGRAPHY: RETENTION_TIME 56.1655458
1418 XCMS groupid (grpid): 238
1419 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1420 PK$NUM_PEAK: 40
1421 PK$PEAK: m/z int. rel.int.
1422 100.076126098633 13507.232421875 1.34
1423 101.071449279785 79448.5546875 7.91
1424 101.10791015625 12414.9365234375 1.24
1425 102.055488586426 7000.93603515625 0.7
1426 105.111312866211 3550.4013671875 0.35
1427 111.055686950684 4715.681640625 0.47
1428 112.087326049805 31429.337890625 3.13
1429 116.071029663086 5825.57421875 0.58
1430 117.074378967285 4742.4384765625 0.47
1431 117.10237121582 36997.4921875 3.68
1432 118.086387634277 61979.0078125 6.17
1433 127.533218383789 3126.70092773438 0.31
1434 129.102493286133 119557.765625 11.9
1435 129.113388061523 17992.248046875 1.79
1436 130.049987792969 894460.25 89
1437 130.086349487305 163269.09375 16.25
1438 130.096298217773 5541.70068359375 0.55
1439 138.091659545898 4977.36181640625 0.5
1440 138.102569580078 10837.1796875 1.08
1441 144.558670043945 3019.34936523438 0.3
1442 147.076416015625 1005005 100
1443 147.112762451172 190010.625 18.91
1444 156.300552368164 3563.12890625 0.35
1445 158.09245300293 3216.63720703125 0.32
1446 171.076248168945 3413.69702148438 0.34
1447 177.550689697266 3003.36254882812 0.3
1448 183.11262512207 28672.052734375 2.85
1449 190.794464111328 3111.716796875 0.31
1450 194.081283569336 3054.80810546875 0.3
1451 200.048919677734 17289.095703125 1.72
1452 211.143585205078 4624.5439453125 0.46
1453 214.018432617188 2903.59130859375 0.29
1454 228.133575439453 33692.7421875 3.35
1455 229.118698120117 35895.65234375 3.57
1456 229.154357910156 6166.2578125 0.61
1457 246.05500793457 10908.7216796875 1.09
1458 246.14274597168 40747.77734375 4.05
1459 246.180313110352 44600.65625 4.44
1460 246.202621459961 5074.580078125 0.5
1461 262.875 3137.12841796875 0.31
1462
1463 RECORD_TITLE: MZ:247.1286 | RT:63.1 | grpid:241 | file:2
1464 MS$FOCUSED_ION: PRECURSOR_M/Z 247.128570556641
1465 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
1466 XCMS groupid (grpid): 241
1467 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1468 PK$NUM_PEAK: 31
1469 PK$PEAK: m/z int. rel.int.
1470 102.055419921875 13477.2587890625 6.38
1471 112.087196350098 21468.986328125 10.16
1472 118.086456298828 211227.515625 100
1473 129.102722167969 4764.44580078125 2.26
1474 130.049957275391 69090.96875 32.71
1475 130.086669921875 13241.359375 6.27
1476 130.097686767578 65608.203125 31.06
1477 130.106018066406 8941.12890625 4.23
1478 131.053649902344 63589.81640625 30.1
1479 131.089904785156 10938.1142578125 5.18
1480 134.044998168945 20733.888671875 9.82
1481 138.092834472656 2852.19946289062 1.35
1482 147.076293945312 64659.62109375 30.61
1483 147.113296508789 17257.7421875 8.17
1484 148.060928344727 14010.34765625 6.63
1485 148.080200195312 71281.28125 33.75
1486 148.11637878418 15297.1376953125 7.24
1487 155.117889404297 3927.92236328125 1.86
1488 155.703384399414 2784.28930664062 1.32
1489 160.034820556641 24992.818359375 11.83
1490 164.929946899414 3443.31860351562 1.63
1491 169.674926757812 3342.94409179688 1.58
1492 183.112823486328 73128.03125 34.62
1493 217.056488037109 13811.8203125 6.54
1494 229.03271484375 4092.55541992188 1.94
1495 229.118270874023 17113.9921875 8.1
1496 239.218215942383 3813.77709960938 1.81
1497 247.043273925781 11689.3798828125 5.53
1498 247.066665649414 4645.0556640625 2.2
1499 247.128723144531 19147.109375 9.06
1500 247.185501098633 4294.36669921875 2.03
1501
1502 RECORD_TITLE: MZ:247.1286 | RT:63.1 | grpid:241 | file:2
1503 MS$FOCUSED_ION: PRECURSOR_M/Z 247.128570556641
1504 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
1505 XCMS groupid (grpid): 241
1506 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1507 PK$NUM_PEAK: 31
1508 PK$PEAK: m/z int. rel.int.
1509 102.055419921875 13477.2587890625 6.38
1510 112.087196350098 21468.986328125 10.16
1511 118.086456298828 211227.515625 100
1512 129.102722167969 4764.44580078125 2.26
1513 130.049957275391 69090.96875 32.71
1514 130.086669921875 13241.359375 6.27
1515 130.097686767578 65608.203125 31.06
1516 130.106018066406 8941.12890625 4.23
1517 131.053649902344 63589.81640625 30.1
1518 131.089904785156 10938.1142578125 5.18
1519 134.044998168945 20733.888671875 9.82
1520 138.092834472656 2852.19946289062 1.35
1521 147.076293945312 64659.62109375 30.61
1522 147.113296508789 17257.7421875 8.17
1523 148.060928344727 14010.34765625 6.63
1524 148.080200195312 71281.28125 33.75
1525 148.11637878418 15297.1376953125 7.24
1526 155.117889404297 3927.92236328125 1.86
1527 155.703384399414 2784.28930664062 1.32
1528 160.034820556641 24992.818359375 11.83
1529 164.929946899414 3443.31860351562 1.63
1530 169.674926757812 3342.94409179688 1.58
1531 183.112823486328 73128.03125 34.62
1532 217.056488037109 13811.8203125 6.54
1533 229.03271484375 4092.55541992188 1.94
1534 229.118270874023 17113.9921875 8.1
1535 239.218215942383 3813.77709960938 1.81
1536 247.043273925781 11689.3798828125 5.53
1537 247.066665649414 4645.0556640625 2.2
1538 247.128723144531 19147.109375 9.06
1539 247.185501098633 4294.36669921875 2.03
1540
1541 RECORD_TITLE: MZ:249.0956 | RT:43.9 | grpid:246 | file:1
1542 MS$FOCUSED_ION: PRECURSOR_M/Z 249.095626831055
1543 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
1544 XCMS groupid (grpid): 246
1545 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1546 PK$NUM_PEAK: 27
1547 PK$PEAK: m/z int. rel.int.
1548 100.417434692383 3012.53979492188 0.25
1549 110.071434020996 52747.71484375 4.38
1550 112.03719329834 1204596.875 100
1551 112.310897827148 3575.49780273438 0.3
1552 120.003074645996 4209.83837890625 0.35
1553 120.065299987793 4691.2216796875 0.39
1554 125.015129089355 3768.94604492188 0.31
1555 130.047882080078 4939.74560546875 0.41
1556 132.053253173828 159884.984375 13.27
1557 133.03694152832 28776.453125 2.39
1558 147.712509155273 3520.52807617188 0.29
1559 153.063125610352 8966.9013671875 0.74
1560 155.546905517578 4072.21923828125 0.34
1561 157.506332397461 3476.060546875 0.29
1562 160.048065185547 216563.09375 17.98
1563 173.02961730957 17807.7265625 1.48
1564 178.05859375 386586.875 32.09
1565 187.09553527832 13148.18359375 1.09
1566 191.040130615234 161698.859375 13.42
1567 191.058059692383 6976.28173828125 0.58
1568 191.076446533203 57719.375 4.79
1569 193.122222900391 8479.275390625 0.7
1570 201.073806762695 8188.94873046875 0.68
1571 203.09098815918 35861.9765625 2.98
1572 232.06901550293 202170.046875 16.78
1573 249.095581054688 864044.125 71.73
1574 256.981597900391 3960.87768554688 0.33
1575
1576 RECORD_TITLE: MZ:249.0956 | RT:43.9 | grpid:246 | file:1
1577 MS$FOCUSED_ION: PRECURSOR_M/Z 249.095626831055
1578 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
1579 XCMS groupid (grpid): 246
1580 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1581 PK$NUM_PEAK: 27
1582 PK$PEAK: m/z int. rel.int.
1583 100.417434692383 3012.53979492188 0.25
1584 110.071434020996 52747.71484375 4.38
1585 112.03719329834 1204596.875 100
1586 112.310897827148 3575.49780273438 0.3
1587 120.003074645996 4209.83837890625 0.35
1588 120.065299987793 4691.2216796875 0.39
1589 125.015129089355 3768.94604492188 0.31
1590 130.047882080078 4939.74560546875 0.41
1591 132.053253173828 159884.984375 13.27
1592 133.03694152832 28776.453125 2.39
1593 147.712509155273 3520.52807617188 0.29
1594 153.063125610352 8966.9013671875 0.74
1595 155.546905517578 4072.21923828125 0.34
1596 157.506332397461 3476.060546875 0.29
1597 160.048065185547 216563.09375 17.98
1598 173.02961730957 17807.7265625 1.48
1599 178.05859375 386586.875 32.09
1600 187.09553527832 13148.18359375 1.09
1601 191.040130615234 161698.859375 13.42
1602 191.058059692383 6976.28173828125 0.58
1603 191.076446533203 57719.375 4.79
1604 193.122222900391 8479.275390625 0.7
1605 201.073806762695 8188.94873046875 0.68
1606 203.09098815918 35861.9765625 2.98
1607 232.06901550293 202170.046875 16.78
1608 249.095581054688 864044.125 71.73
1609 256.981597900391 3960.87768554688 0.33
1610
1611 RECORD_TITLE: MZ:253.1517 | RT:131.1 | grpid:254 | file:2
1612 MS$FOCUSED_ION: PRECURSOR_M/Z 253.151733398438
1613 AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558
1614 XCMS groupid (grpid): 254
1615 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1616 PK$NUM_PEAK: 13
1617 PK$PEAK: m/z int. rel.int.
1618 107.339874267578 2320.88403320312 2.8
1619 110.071655273438 38185.00390625 46.14
1620 115.528038024902 2485.31811523438 3
1621 124.155448913574 2436.33129882812 2.94
1622 140.068161010742 36911.69921875 44.6
1623 153.270446777344 2888.85546875 3.49
1624 154.083755493164 21753.724609375 26.29
1625 157.152938842773 2905.64404296875 3.51
1626 169.125030517578 2750.21606445312 3.32
1627 193.291427612305 2772.30908203125 3.35
1628 212.793746948242 3007.59448242188 3.63
1629 235.118835449219 4806.6279296875 5.81
1630 253.152038574219 82753.3125 100
1631
1632 RECORD_TITLE: MZ:253.1517 | RT:131.1 | grpid:254 | file:2
1633 MS$FOCUSED_ION: PRECURSOR_M/Z 253.151733398438
1634 AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558
1635 XCMS groupid (grpid): 254
1636 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1637 PK$NUM_PEAK: 13
1638 PK$PEAK: m/z int. rel.int.
1639 107.339874267578 2320.88403320312 2.8
1640 110.071655273438 38185.00390625 46.14
1641 115.528038024902 2485.31811523438 3
1642 124.155448913574 2436.33129882812 2.94
1643 140.068161010742 36911.69921875 44.6
1644 153.270446777344 2888.85546875 3.49
1645 154.083755493164 21753.724609375 26.29
1646 157.152938842773 2905.64404296875 3.51
1647 169.125030517578 2750.21606445312 3.32
1648 193.291427612305 2772.30908203125 3.35
1649 212.793746948242 3007.59448242188 3.63
1650 235.118835449219 4806.6279296875 5.81
1651 253.152038574219 82753.3125 100
1652
1653 RECORD_TITLE: MZ:260.1601 | RT:64.6 | grpid:268 | file:2
1654 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422
1655 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
1656 XCMS groupid (grpid): 268
1657 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1658 PK$NUM_PEAK: 26
1659 PK$PEAK: m/z int. rel.int.
1660 101.071365356445 273174.84375 5.97
1661 101.108093261719 12095.40625 0.26
1662 102.05549621582 42987.79296875 0.94
1663 114.091529846191 6941.03369140625 0.15
1664 129.102386474609 280601.75 6.14
1665 130.04997253418 4057672.25 88.73
1666 130.086303710938 442964.03125 9.69
1667 131.118087768555 118152.0234375 2.58
1668 143.117980957031 41353.57421875 0.9
1669 147.076416015625 4573041.5 100
1670 147.112731933594 538298.125 11.77
1671 152.067001342773 7151.61181640625 0.16
1672 161.092346191406 29531.5859375 0.65
1673 166.086578369141 11339.7890625 0.25
1674 171.076141357422 8045.1806640625 0.18
1675 171.112747192383 8939.115234375 0.2
1676 197.129119873047 15188.845703125 0.33
1677 208.096954345703 14873.140625 0.33
1678 225.121765136719 12162.9677734375 0.27
1679 225.160751342773 8003.52099609375 0.18
1680 226.107391357422 7962.37255859375 0.17
1681 242.185470581055 8664.158203125 0.19
1682 243.133361816406 71680.4296875 1.57
1683 249.004531860352 8383.3125 0.18
1684 260.160278320312 153376.6875 3.35
1685 260.196014404297 57948.74609375 1.27
1686
1687 RECORD_TITLE: MZ:260.1601 | RT:64.6 | grpid:268 | file:2
1688 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422
1689 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
1690 XCMS groupid (grpid): 268
1691 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1692 PK$NUM_PEAK: 26
1693 PK$PEAK: m/z int. rel.int.
1694 101.071365356445 273174.84375 5.97
1695 101.108093261719 12095.40625 0.26
1696 102.05549621582 42987.79296875 0.94
1697 114.091529846191 6941.03369140625 0.15
1698 129.102386474609 280601.75 6.14
1699 130.04997253418 4057672.25 88.73
1700 130.086303710938 442964.03125 9.69
1701 131.118087768555 118152.0234375 2.58
1702 143.117980957031 41353.57421875 0.9
1703 147.076416015625 4573041.5 100
1704 147.112731933594 538298.125 11.77
1705 152.067001342773 7151.61181640625 0.16
1706 161.092346191406 29531.5859375 0.65
1707 166.086578369141 11339.7890625 0.25
1708 171.076141357422 8045.1806640625 0.18
1709 171.112747192383 8939.115234375 0.2
1710 197.129119873047 15188.845703125 0.33
1711 208.096954345703 14873.140625 0.33
1712 225.121765136719 12162.9677734375 0.27
1713 225.160751342773 8003.52099609375 0.18
1714 226.107391357422 7962.37255859375 0.17
1715 242.185470581055 8664.158203125 0.19
1716 243.133361816406 71680.4296875 1.57
1717 249.004531860352 8383.3125 0.18
1718 260.160278320312 153376.6875 3.35
1719 260.196014404297 57948.74609375 1.27
1720
1721 RECORD_TITLE: MZ:263.1961 | RT:74.5 | grpid:278 | file:2
1722 MS$FOCUSED_ION: PRECURSOR_M/Z 263.196075439453
1723 AC$CHROMATOGRAPHY: RETENTION_TIME 74.45592
1724 XCMS groupid (grpid): 278
1725 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1726 PK$NUM_PEAK: 12
1727 PK$PEAK: m/z int. rel.int.
1728 102.054862976074 2515.89672851562 15.73
1729 107.425888061523 3018.11962890625 18.88
1730 115.45637512207 3103.68212890625 19.41
1731 125.070823669434 12441.646484375 77.81
1732 132.102188110352 11508.607421875 71.97
1733 144.065383911133 3684.8544921875 23.05
1734 153.460296630859 2812.95043945312 17.59
1735 162.076293945312 5988.267578125 37.45
1736 171.07600402832 5756.02001953125 36
1737 181.097198486328 4367.5654296875 27.31
1738 199.107574462891 15989.814453125 100
1739 263.089477539062 2743.9130859375 17.16
1740
1741 RECORD_TITLE: MZ:263.1961 | RT:74.5 | grpid:278 | file:2
1742 MS$FOCUSED_ION: PRECURSOR_M/Z 263.196075439453
1743 AC$CHROMATOGRAPHY: RETENTION_TIME 74.45592
1744 XCMS groupid (grpid): 278
1745 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1746 PK$NUM_PEAK: 12
1747 PK$PEAK: m/z int. rel.int.
1748 102.054862976074 2515.89672851562 15.73
1749 107.425888061523 3018.11962890625 18.88
1750 115.45637512207 3103.68212890625 19.41
1751 125.070823669434 12441.646484375 77.81
1752 132.102188110352 11508.607421875 71.97
1753 144.065383911133 3684.8544921875 23.05
1754 153.460296630859 2812.95043945312 17.59
1755 162.076293945312 5988.267578125 37.45
1756 171.07600402832 5756.02001953125 36
1757 181.097198486328 4367.5654296875 27.31
1758 199.107574462891 15989.814453125 100
1759 263.089477539062 2743.9130859375 17.16
1760
1761 RECORD_TITLE: MZ:265.0696 | RT:46.2 | grpid:282 | file:1
1762 MS$FOCUSED_ION: PRECURSOR_M/Z 265.069580078125
1763 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
1764 XCMS groupid (grpid): 282
1765 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1766 PK$NUM_PEAK: 23
1767 PK$PEAK: m/z int. rel.int.
1768 100.917625427246 6046.6025390625 8.42
1769 114.893188476562 23901.982421875 33.29
1770 120.00350189209 50695.48046875 70.6
1771 120.011451721191 4107.23486328125 5.72
1772 120.842704772949 2651.08349609375 3.69
1773 128.031997680664 10692.1181640625 14.89
1774 132.053787231445 2915.28295898438 4.06
1775 132.306900024414 2790.7412109375 3.89
1776 150.013809204102 3940.181640625 5.49
1777 159.014419555664 13139.130859375 18.3
1778 164.029174804688 12922.8828125 18
1779 168.126541137695 2528.20141601562 3.52
1780 177.024536132812 51960.16796875 72.36
1781 178.974594116211 3382.53393554688 4.71
1782 191.040161132812 40791.80078125 56.81
1783 191.076614379883 12475.3291015625 17.37
1784 203.040481567383 12859.3427734375 17.91
1785 207.014724731445 71808.90625 100
1786 207.033813476562 5442.322265625 7.58
1787 207.051803588867 15503.8115234375 21.59
1788 218.967727661133 12146.615234375 16.92
1789 221.051132202148 15837.3603515625 22.05
1790 265.072113037109 5118.56787109375 7.13
1791
1792 RECORD_TITLE: MZ:265.0696 | RT:46.2 | grpid:282 | file:1
1793 MS$FOCUSED_ION: PRECURSOR_M/Z 265.069580078125
1794 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
1795 XCMS groupid (grpid): 282
1796 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1797 PK$NUM_PEAK: 23
1798 PK$PEAK: m/z int. rel.int.
1799 100.917625427246 6046.6025390625 8.42
1800 114.893188476562 23901.982421875 33.29
1801 120.00350189209 50695.48046875 70.6
1802 120.011451721191 4107.23486328125 5.72
1803 120.842704772949 2651.08349609375 3.69
1804 128.031997680664 10692.1181640625 14.89
1805 132.053787231445 2915.28295898438 4.06
1806 132.306900024414 2790.7412109375 3.89
1807 150.013809204102 3940.181640625 5.49
1808 159.014419555664 13139.130859375 18.3
1809 164.029174804688 12922.8828125 18
1810 168.126541137695 2528.20141601562 3.52
1811 177.024536132812 51960.16796875 72.36
1812 178.974594116211 3382.53393554688 4.71
1813 191.040161132812 40791.80078125 56.81
1814 191.076614379883 12475.3291015625 17.37
1815 203.040481567383 12859.3427734375 17.91
1816 207.014724731445 71808.90625 100
1817 207.033813476562 5442.322265625 7.58
1818 207.051803588867 15503.8115234375 21.59
1819 218.967727661133 12146.615234375 16.92
1820 221.051132202148 15837.3603515625 22.05
1821 265.072113037109 5118.56787109375 7.13
1822
1823 RECORD_TITLE: MZ:268.9983 | RT:42.4 | grpid:298 | file:1
1824 MS$FOCUSED_ION: PRECURSOR_M/Z 268.998260498047
1825 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
1826 XCMS groupid (grpid): 298
1827 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1828 PK$NUM_PEAK: 16
1829 PK$PEAK: m/z int. rel.int.
1830 104.992698669434 3048620 100
1831 112.89591217041 40926.08984375 1.34
1832 123.003486633301 4431.7578125 0.15
1833 130.049285888672 3339.44555664062 0.11
1834 135.772277832031 3055.81420898438 0.1
1835 146.018997192383 27313.734375 0.9
1836 170.042434692383 11567.099609375 0.38
1837 176.162475585938 3204.0498046875 0.11
1838 176.406677246094 3311.90942382812 0.11
1839 176.992874145508 4265.4697265625 0.14
1840 186.912292480469 32750.466796875 1.07
1841 186.995330810547 97608.78125 3.2
1842 192.990859985352 3744.81689453125 0.12
1843 204.922805786133 30499.603515625 1
1844 269.039306640625 5043.013671875 0.17
1845 269.111785888672 15881.720703125 0.52
1846
1847 RECORD_TITLE: MZ:268.9983 | RT:42.4 | grpid:298 | file:1
1848 MS$FOCUSED_ION: PRECURSOR_M/Z 268.998260498047
1849 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
1850 XCMS groupid (grpid): 298
1851 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1852 PK$NUM_PEAK: 16
1853 PK$PEAK: m/z int. rel.int.
1854 104.992698669434 3048620 100
1855 112.89591217041 40926.08984375 1.34
1856 123.003486633301 4431.7578125 0.15
1857 130.049285888672 3339.44555664062 0.11
1858 135.772277832031 3055.81420898438 0.1
1859 146.018997192383 27313.734375 0.9
1860 170.042434692383 11567.099609375 0.38
1861 176.162475585938 3204.0498046875 0.11
1862 176.406677246094 3311.90942382812 0.11
1863 176.992874145508 4265.4697265625 0.14
1864 186.912292480469 32750.466796875 1.07
1865 186.995330810547 97608.78125 3.2
1866 192.990859985352 3744.81689453125 0.12
1867 204.922805786133 30499.603515625 1
1868 269.039306640625 5043.013671875 0.17
1869 269.111785888672 15881.720703125 0.52
1870
1871 RECORD_TITLE: MZ:271.0771 | RT:43.2 | grpid:301 | file:1
1872 MS$FOCUSED_ION: PRECURSOR_M/Z 271.077117919922
1873 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
1874 XCMS groupid (grpid): 301
1875 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1876 PK$NUM_PEAK: 12
1877 PK$PEAK: m/z int. rel.int.
1878 100.798370361328 2806.00366210938 6.63
1879 110.071617126465 42341.19921875 100
1880 111.075332641602 3045.94897460938 7.19
1881 156.077011108398 14964.3564453125 35.34
1882 158.032180786133 3290.30541992188 7.77
1883 163.617385864258 2439.03857421875 5.76
1884 169.657821655273 2572.78466796875 6.08
1885 198.061676025391 6039.43798828125 14.26
1886 219.839691162109 3130.17553710938 7.39
1887 253.066848754883 4060.8232421875 9.59
1888 253.091262817383 3481.53759765625 8.22
1889 271.077209472656 13609.072265625 32.14
1890
1891 RECORD_TITLE: MZ:271.0771 | RT:43.2 | grpid:301 | file:1
1892 MS$FOCUSED_ION: PRECURSOR_M/Z 271.077117919922
1893 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
1894 XCMS groupid (grpid): 301
1895 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1896 PK$NUM_PEAK: 12
1897 PK$PEAK: m/z int. rel.int.
1898 100.798370361328 2806.00366210938 6.63
1899 110.071617126465 42341.19921875 100
1900 111.075332641602 3045.94897460938 7.19
1901 156.077011108398 14964.3564453125 35.34
1902 158.032180786133 3290.30541992188 7.77
1903 163.617385864258 2439.03857421875 5.76
1904 169.657821655273 2572.78466796875 6.08
1905 198.061676025391 6039.43798828125 14.26
1906 219.839691162109 3130.17553710938 7.39
1907 253.066848754883 4060.8232421875 9.59
1908 253.091262817383 3481.53759765625 8.22
1909 271.077209472656 13609.072265625 32.14
1910
1911 RECORD_TITLE: MZ:272.1712 | RT:59.1 | grpid:303 | file:1
1912 MS$FOCUSED_ION: PRECURSOR_M/Z 272.171203613281
1913 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
1914 XCMS groupid (grpid): 303
1915 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1916 PK$NUM_PEAK: 34
1917 PK$PEAK: m/z int. rel.int.
1918 100.076034545898 19949.189453125 2.17
1919 112.087242126465 329485.15625 35.8
1920 113.071655273438 4598.30322265625 0.5
1921 114.05598449707 3411.90991210938 0.37
1922 114.103385925293 3633.01293945312 0.39
1923 115.086898803711 33303.1328125 3.62
1924 116.070877075195 507324.21875 55.12
1925 127.050193786621 6445.1923828125 0.7
1926 128.070724487305 7702.47216796875 0.84
1927 130.097549438477 21197.5234375 2.3
1928 140.08171081543 49894.98046875 5.42
1929 141.258346557617 3243.73388671875 0.35
1930 144.065307617188 4190.72900390625 0.46
1931 151.123031616211 17538.5546875 1.91
1932 154.034561157227 3980.0673828125 0.43
1933 157.108322143555 116164.6953125 12.62
1934 158.092330932617 116809.53125 12.69
1935 167.118408203125 5790.71630859375 0.63
1936 173.092254638672 4668.1748046875 0.51
1937 175.118896484375 520665.75 56.57
1938 181.985855102539 15454.2802734375 1.68
1939 192.113082885742 19024.90625 2.07
1940 194.128997802734 29506.46875 3.21
1941 195.11296081543 112700.2421875 12.24
1942 196.09651184082 45396.34765625 4.93
1943 209.139068603516 5848.64697265625 0.64
1944 212.139724731445 4401.76123046875 0.48
1945 213.123275756836 305202.9375 33.16
1946 226.11799621582 8838.80078125 0.96
1947 237.13410949707 6041.72412109375 0.66
1948 238.117752075195 52792.4453125 5.74
1949 254.160827636719 98623.3671875 10.71
1950 255.14485168457 256106.625 27.82
1951 272.171356201172 920466.25 100
1952
1953 RECORD_TITLE: MZ:272.1712 | RT:59.1 | grpid:303 | file:1
1954 MS$FOCUSED_ION: PRECURSOR_M/Z 272.171203613281
1955 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
1956 XCMS groupid (grpid): 303
1957 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
1958 PK$NUM_PEAK: 34
1959 PK$PEAK: m/z int. rel.int.
1960 100.076034545898 19949.189453125 2.17
1961 112.087242126465 329485.15625 35.8
1962 113.071655273438 4598.30322265625 0.5
1963 114.05598449707 3411.90991210938 0.37
1964 114.103385925293 3633.01293945312 0.39
1965 115.086898803711 33303.1328125 3.62
1966 116.070877075195 507324.21875 55.12
1967 127.050193786621 6445.1923828125 0.7
1968 128.070724487305 7702.47216796875 0.84
1969 130.097549438477 21197.5234375 2.3
1970 140.08171081543 49894.98046875 5.42
1971 141.258346557617 3243.73388671875 0.35
1972 144.065307617188 4190.72900390625 0.46
1973 151.123031616211 17538.5546875 1.91
1974 154.034561157227 3980.0673828125 0.43
1975 157.108322143555 116164.6953125 12.62
1976 158.092330932617 116809.53125 12.69
1977 167.118408203125 5790.71630859375 0.63
1978 173.092254638672 4668.1748046875 0.51
1979 175.118896484375 520665.75 56.57
1980 181.985855102539 15454.2802734375 1.68
1981 192.113082885742 19024.90625 2.07
1982 194.128997802734 29506.46875 3.21
1983 195.11296081543 112700.2421875 12.24
1984 196.09651184082 45396.34765625 4.93
1985 209.139068603516 5848.64697265625 0.64
1986 212.139724731445 4401.76123046875 0.48
1987 213.123275756836 305202.9375 33.16
1988 226.11799621582 8838.80078125 0.96
1989 237.13410949707 6041.72412109375 0.66
1990 238.117752075195 52792.4453125 5.74
1991 254.160827636719 98623.3671875 10.71
1992 255.14485168457 256106.625 27.82
1993 272.171356201172 920466.25 100
1994
1995 RECORD_TITLE: MZ:274.1756 | RT:93.5 | grpid:306 | file:1
1996 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175598144531
1997 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
1998 XCMS groupid (grpid): 306
1999 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
2000 PK$NUM_PEAK: 6
2001 PK$PEAK: m/z int. rel.int.
2002 101.068878173828 3083.6005859375 1.26
2003 115.086715698242 3843.61743164062 1.57
2004 157.133575439453 244224.890625 100
2005 161.092071533203 185869.75 76.11
2006 161.105804443359 4702.1435546875 1.93
2007 185.128646850586 95068.3203125 38.93
2008
2009 RECORD_TITLE: MZ:274.1756 | RT:93.5 | grpid:306 | file:1
2010 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175598144531
2011 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
2012 XCMS groupid (grpid): 306
2013 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
2014 PK$NUM_PEAK: 6
2015 PK$PEAK: m/z int. rel.int.
2016 101.068878173828 3083.6005859375 1.26
2017 115.086715698242 3843.61743164062 1.57
2018 157.133575439453 244224.890625 100
2019 161.092071533203 185869.75 76.11
2020 161.105804443359 4702.1435546875 1.93
2021 185.128646850586 95068.3203125 38.93
2022
2023 RECORD_TITLE: MZ:277.1027 | RT:35 | grpid:311 | file:2
2024 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102661132812
2025 AC$CHROMATOGRAPHY: RETENTION_TIME 34.9703976
2026 XCMS groupid (grpid): 311
2027 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
2028 PK$NUM_PEAK: 23
2029 PK$PEAK: m/z int. rel.int.
2030 102.055404663086 72120.984375 65.76
2031 103.05867767334 48864.07421875 44.55
2032 111.366973876953 2833.31323242188 2.58
2033 130.050003051758 109676.109375 100
2034 131.05354309082 100056.453125 91.23
2035 148.060394287109 86676.734375 79.03
2036 149.064056396484 78624.0078125 71.69
2037 168.065765380859 5124.88134765625 4.67
2038 168.085021972656 3935.74194335938 3.59
2039 169.069152832031 19103.474609375 17.42
2040 171.077941894531 3176.71948242188 2.9
2041 196.0625 2881.5732421875 2.63
2042 196.079696655273 10778.5263671875 9.83
2043 197.063247680664 10964.5751953125 10
2044 200.51123046875 2897.78002929688 2.64
2045 214.089920043945 3769.673828125 3.44
2046 215.074676513672 16016.048828125 14.6
2047 216.662963867188 3348.08642578125 3.05
2048 242.08576965332 19153.349609375 17.46
2049 243.068954467773 3263.1953125 2.98
2050 260.096435546875 13470.7333984375 12.28
2051 261.079376220703 10932.662109375 9.97
2052 278.105987548828 5054.4541015625 4.61
2053
2054 RECORD_TITLE: MZ:277.1027 | RT:35 | grpid:311 | file:2
2055 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102661132812
2056 AC$CHROMATOGRAPHY: RETENTION_TIME 34.9703976
2057 XCMS groupid (grpid): 311
2058 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
2059 PK$NUM_PEAK: 23
2060 PK$PEAK: m/z int. rel.int.
2061 102.055404663086 72120.984375 65.76
2062 103.05867767334 48864.07421875 44.55
2063 111.366973876953 2833.31323242188 2.58
2064 130.050003051758 109676.109375 100
2065 131.05354309082 100056.453125 91.23
2066 148.060394287109 86676.734375 79.03
2067 149.064056396484 78624.0078125 71.69
2068 168.065765380859 5124.88134765625 4.67
2069 168.085021972656 3935.74194335938 3.59
2070 169.069152832031 19103.474609375 17.42
2071 171.077941894531 3176.71948242188 2.9
2072 196.0625 2881.5732421875 2.63
2073 196.079696655273 10778.5263671875 9.83
2074 197.063247680664 10964.5751953125 10
2075 200.51123046875 2897.78002929688 2.64
2076 214.089920043945 3769.673828125 3.44
2077 215.074676513672 16016.048828125 14.6
2078 216.662963867188 3348.08642578125 3.05
2079 242.08576965332 19153.349609375 17.46
2080 243.068954467773 3263.1953125 2.98
2081 260.096435546875 13470.7333984375 12.28
2082 261.079376220703 10932.662109375 9.97
2083 278.105987548828 5054.4541015625 4.61
2084
2085 RECORD_TITLE: MZ:279.1005 | RT:63.7 | grpid:313 | file:1
2086 MS$FOCUSED_ION: PRECURSOR_M/Z 279.100494384766
2087 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916
2088 XCMS groupid (grpid): 313
2089 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' 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:279.1005 | RT:63.7 | grpid:313 | file:1
2121 MS$FOCUSED_ION: PRECURSOR_M/Z 279.100494384766
2122 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916
2123 XCMS groupid (grpid): 313
2124 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' 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:280.0488 | RT:70.6 | grpid:315 | file:2
2156 MS$FOCUSED_ION: PRECURSOR_M/Z 280.048767089844
2157 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
2158 XCMS groupid (grpid): 315
2159 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
2160 PK$NUM_PEAK: 55
2161 PK$PEAK: m/z int. rel.int.
2162 116.986145019531 90175.0546875 39.39
2163 122.500762939453 2979.67431640625 1.3
2164 126.041282653809 2491.48876953125 1.09
2165 134.996520996094 69683.921875 30.44
2166 135.49528503418 2877.74267578125 1.26
2167 136.076446533203 2825.89599609375 1.23
2168 140.002105712891 17324.423828125 7.57
2169 149.023315429688 6188.7568359375 2.7
2170 150.026840209961 14024.232421875 6.13
2171 153.00715637207 5269.6083984375 2.3
2172 158.012557983398 26838.8359375 11.72
2173 165.993453979492 21357.70703125 9.33
2174 169.017684936523 22446.642578125 9.8
2175 176.023086547852 3675.767578125 1.61
2176 181.017181396484 10685.3251953125 4.67
2177 183.033020019531 17021.66015625 7.43
2178 183.073638916016 4145.4111328125 1.81
2179 184.004364013672 93690.78125 40.92
2180 187.028121948242 27162.12109375 11.86
2181 189.010116577148 3022.36352539062 1.32
2182 192.032958984375 60132.24609375 26.26
2183 194.048858642578 45500.17578125 19.87
2184 196.004333496094 4326.826171875 1.89
2185 197.012634277344 5415.9453125 2.37
2186 199.027328491211 3211.62231445312 1.4
2187 201.04377746582 27710.078125 12.1
2188 202.015289306641 23209.02734375 10.14
2189 206.01237487793 16058.1005859375 7.01
2190 207.020263671875 28911.111328125 12.63
2191 208.028656005859 6188.95556640625 2.7
2192 209.879653930664 2802.0390625 1.22
2193 210.043792724609 56488.05859375 24.67
2194 212.058700561523 40054.265625 17.49
2195 214.049499511719 3524.46118164062 1.54
2196 220.028350830078 27485.8828125 12.01
2197 224.023071289062 51054.2734375 22.3
2198 225.031646728516 4745.40576171875 2.07
2199 233.060745239258 14478.4443359375 6.32
2200 235.028106689453 23754.62109375 10.38
2201 235.074905395508 17054.966796875 7.45
2202 238.038360595703 160082.4375 69.92
2203 242.033233642578 39547.27734375 17.27
2204 247.039764404297 10463.0517578125 4.57
2205 252.053573608398 3761.64624023438 1.64
2206 253.038848876953 11243.70703125 4.91
2207 256.048950195312 228947.234375 100
2208 258.058746337891 2875.9072265625 1.26
2209 260.416839599609 3550.6279296875 1.55
2210 261.054290771484 76607.53125 33.46
2211 274.060211181641 10396.4326171875 4.54
2212 279.064910888672 59201.4765625 25.86
2213 279.905609130859 3107.13793945312 1.36
2214 280.049163818359 13564.6298828125 5.92
2215 280.126281738281 3274.9765625 1.43
2216 302.081359863281 12904.4560546875 5.64
2217
2218 RECORD_TITLE: MZ:280.0488 | RT:70.6 | grpid:315 | file:2
2219 MS$FOCUSED_ION: PRECURSOR_M/Z 280.048767089844
2220 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
2221 XCMS groupid (grpid): 315
2222 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
2223 PK$NUM_PEAK: 55
2224 PK$PEAK: m/z int. rel.int.
2225 116.986145019531 90175.0546875 39.39
2226 122.500762939453 2979.67431640625 1.3
2227 126.041282653809 2491.48876953125 1.09
2228 134.996520996094 69683.921875 30.44
2229 135.49528503418 2877.74267578125 1.26
2230 136.076446533203 2825.89599609375 1.23
2231 140.002105712891 17324.423828125 7.57
2232 149.023315429688 6188.7568359375 2.7
2233 150.026840209961 14024.232421875 6.13
2234 153.00715637207 5269.6083984375 2.3
2235 158.012557983398 26838.8359375 11.72
2236 165.993453979492 21357.70703125 9.33
2237 169.017684936523 22446.642578125 9.8
2238 176.023086547852 3675.767578125 1.61
2239 181.017181396484 10685.3251953125 4.67
2240 183.033020019531 17021.66015625 7.43
2241 183.073638916016 4145.4111328125 1.81
2242 184.004364013672 93690.78125 40.92
2243 187.028121948242 27162.12109375 11.86
2244 189.010116577148 3022.36352539062 1.32
2245 192.032958984375 60132.24609375 26.26
2246 194.048858642578 45500.17578125 19.87
2247 196.004333496094 4326.826171875 1.89
2248 197.012634277344 5415.9453125 2.37
2249 199.027328491211 3211.62231445312 1.4
2250 201.04377746582 27710.078125 12.1
2251 202.015289306641 23209.02734375 10.14
2252 206.01237487793 16058.1005859375 7.01
2253 207.020263671875 28911.111328125 12.63
2254 208.028656005859 6188.95556640625 2.7
2255 209.879653930664 2802.0390625 1.22
2256 210.043792724609 56488.05859375 24.67
2257 212.058700561523 40054.265625 17.49
2258 214.049499511719 3524.46118164062 1.54
2259 220.028350830078 27485.8828125 12.01
2260 224.023071289062 51054.2734375 22.3
2261 225.031646728516 4745.40576171875 2.07
2262 233.060745239258 14478.4443359375 6.32
2263 235.028106689453 23754.62109375 10.38
2264 235.074905395508 17054.966796875 7.45
2265 238.038360595703 160082.4375 69.92
2266 242.033233642578 39547.27734375 17.27
2267 247.039764404297 10463.0517578125 4.57
2268 252.053573608398 3761.64624023438 1.64
2269 253.038848876953 11243.70703125 4.91
2270 256.048950195312 228947.234375 100
2271 258.058746337891 2875.9072265625 1.26
2272 260.416839599609 3550.6279296875 1.55
2273 261.054290771484 76607.53125 33.46
2274 274.060211181641 10396.4326171875 4.54
2275 279.064910888672 59201.4765625 25.86
2276 279.905609130859 3107.13793945312 1.36
2277 280.049163818359 13564.6298828125 5.92
2278 280.126281738281 3274.9765625 1.43
2279 302.081359863281 12904.4560546875 5.64
2280
2281 RECORD_TITLE: MZ:281.1525 | RT:75.2 | grpid:320 | file:2
2282 MS$FOCUSED_ION: PRECURSOR_M/Z 281.152526855469
2283 AC$CHROMATOGRAPHY: RETENTION_TIME 75.21942
2284 XCMS groupid (grpid): 320
2285 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
2286 PK$NUM_PEAK: 10
2287 PK$PEAK: m/z int. rel.int.
2288 103.054763793945 34028.828125 3.95
2289 119.951507568359 2629.16333007812 0.31
2290 120.081024169922 861520.9375 100
2291 134.045181274414 4133.95068359375 0.48
2292 150.797470092773 2805.65991210938 0.33
2293 153.656585693359 2774.79541015625 0.32
2294 153.720336914062 3543.21435546875 0.41
2295 189.584426879883 3025.72802734375 0.35
2296 221.813919067383 2534.84301757812 0.29
2297 267.996520996094 2868.07666015625 0.33
2298
2299 RECORD_TITLE: MZ:281.1525 | RT:75.2 | grpid:320 | file:2
2300 MS$FOCUSED_ION: PRECURSOR_M/Z 281.152526855469
2301 AC$CHROMATOGRAPHY: RETENTION_TIME 75.21942
2302 XCMS groupid (grpid): 320
2303 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
2304 PK$NUM_PEAK: 10
2305 PK$PEAK: m/z int. rel.int.
2306 103.054763793945 34028.828125 3.95
2307 119.951507568359 2629.16333007812 0.31
2308 120.081024169922 861520.9375 100
2309 134.045181274414 4133.95068359375 0.48
2310 150.797470092773 2805.65991210938 0.33
2311 153.656585693359 2774.79541015625 0.32
2312 153.720336914062 3543.21435546875 0.41
2313 189.584426879883 3025.72802734375 0.35
2314 221.813919067383 2534.84301757812 0.29
2315 267.996520996094 2868.07666015625 0.33
2316
2317 RECORD_TITLE: MZ:285.0825 | RT:83.6 | grpid:329 | file:2
2318 MS$FOCUSED_ION: PRECURSOR_M/Z 285.08251953125
2319 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
2320 XCMS groupid (grpid): 329
2321 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
2322 PK$NUM_PEAK: 14
2323 PK$PEAK: m/z int. rel.int.
2324 102.877166748047 11391.2080078125 0.29
2325 103.039733886719 70818.046875 1.77
2326 108.379875183105 10036.453125 0.25
2327 110.035354614258 195952.484375 4.91
2328 115.039245605469 235067.4375 5.89
2329 128.045989990234 15684.4697265625 0.39
2330 133.049682617188 278702.75 6.98
2331 136.014266967773 390351.4375 9.78
2332 153.040725708008 3993260.75 100
2333 154.024703979492 390008.625 9.77
2334 169.74462890625 11478.4873046875 0.29
2335 276.099914550781 12241.7314453125 0.31
2336 283.922821044922 10031.16015625 0.25
2337 301.9716796875 10684.52734375 0.27
2338
2339 RECORD_TITLE: MZ:285.0825 | RT:83.6 | grpid:329 | file:2
2340 MS$FOCUSED_ION: PRECURSOR_M/Z 285.08251953125
2341 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
2342 XCMS groupid (grpid): 329
2343 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
2344 PK$NUM_PEAK: 14
2345 PK$PEAK: m/z int. rel.int.
2346 102.877166748047 11391.2080078125 0.29
2347 103.039733886719 70818.046875 1.77
2348 108.379875183105 10036.453125 0.25
2349 110.035354614258 195952.484375 4.91
2350 115.039245605469 235067.4375 5.89
2351 128.045989990234 15684.4697265625 0.39
2352 133.049682617188 278702.75 6.98
2353 136.014266967773 390351.4375 9.78
2354 153.040725708008 3993260.75 100
2355 154.024703979492 390008.625 9.77
2356 169.74462890625 11478.4873046875 0.29
2357 276.099914550781 12241.7314453125 0.31
2358 283.922821044922 10031.16015625 0.25
2359 301.9716796875 10684.52734375 0.27
2360
2361 RECORD_TITLE: MZ:287.0512 | RT:43.2 | grpid:332 | file:1
2362 MS$FOCUSED_ION: PRECURSOR_M/Z 287.051239013672
2363 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
2364 XCMS groupid (grpid): 332
2365 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
2366 PK$NUM_PEAK: 12
2367 PK$PEAK: m/z int. rel.int.
2368 111.116577148438 2635.97485351562 3.74
2369 113.805793762207 2529.7333984375 3.59
2370 127.086990356445 3527.62426757812 5
2371 160.03483581543 3110.06176757812 4.41
2372 176.903930664062 2737.58935546875 3.88
2373 194.251007080078 2985.20288085938 4.23
2374 200.040542602539 2946.06127929688 4.18
2375 214.034713745117 5480.310546875 7.77
2376 230.111846923828 3778.5263671875 5.36
2377 269.040222167969 2981.3544921875 4.23
2378 287.050201416016 70541.3828125 100
2379 304.021636962891 2973.06982421875 4.21
2380
2381 RECORD_TITLE: MZ:287.0512 | RT:43.2 | grpid:332 | file:1
2382 MS$FOCUSED_ION: PRECURSOR_M/Z 287.051239013672
2383 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
2384 XCMS groupid (grpid): 332
2385 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' 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:292.1975 | RT:44.8 | grpid:346 | file:2
2402 MS$FOCUSED_ION: PRECURSOR_M/Z 292.197509765625
2403 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376
2404 XCMS groupid (grpid): 346
2405 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
2406 PK$NUM_PEAK: 17
2407 PK$PEAK: m/z int. rel.int.
2408 112.08748626709 146886.8125 0.82
2409 112.094039916992 21488.705078125 0.12
2410 113.071746826172 19570.8203125 0.11
2411 114.102615356445 20782.029296875 0.12
2412 115.087265014648 22572.4765625 0.13
2413 116.070877075195 1167010.625 6.51
2414 118.086471557617 17936758 100
2415 130.088272094727 18935.30078125 0.11
2416 130.097534179688 535976.9375 2.99
2417 157.108123779297 159862.4375 0.89
2418 158.092407226562 499801.9375 2.79
2419 173.093551635742 16882.005859375 0.09
2420 175.118896484375 6728599.5 37.51
2421 248.061279296875 26782.0078125 0.15
2422 287.312866210938 15858.4033203125 0.09
2423 303.088562011719 14864.9921875 0.08
2424 309.474395751953 14699.423828125 0.08
2425
2426 RECORD_TITLE: MZ:292.1975 | RT:44.8 | grpid:346 | file:2
2427 MS$FOCUSED_ION: PRECURSOR_M/Z 292.197509765625
2428 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376
2429 XCMS groupid (grpid): 346
2430 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
2431 PK$NUM_PEAK: 17
2432 PK$PEAK: m/z int. rel.int.
2433 112.08748626709 146886.8125 0.82
2434 112.094039916992 21488.705078125 0.12
2435 113.071746826172 19570.8203125 0.11
2436 114.102615356445 20782.029296875 0.12
2437 115.087265014648 22572.4765625 0.13
2438 116.070877075195 1167010.625 6.51
2439 118.086471557617 17936758 100
2440 130.088272094727 18935.30078125 0.11
2441 130.097534179688 535976.9375 2.99
2442 157.108123779297 159862.4375 0.89
2443 158.092407226562 499801.9375 2.79
2444 173.093551635742 16882.005859375 0.09
2445 175.118896484375 6728599.5 37.51
2446 248.061279296875 26782.0078125 0.15
2447 287.312866210938 15858.4033203125 0.09
2448 303.088562011719 14864.9921875 0.08
2449 309.474395751953 14699.423828125 0.08
2450
2451 RECORD_TITLE: MZ:294.1543 | RT:92.9 | grpid:350 | file:2
2452 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154266357422
2453 AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058
2454 XCMS groupid (grpid): 350
2455 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
2456 PK$NUM_PEAK: 46
2457 PK$PEAK: m/z int. rel.int.
2458 100.039398193359 6943.6611328125 1.37
2459 100.112838745117 3517.724609375 0.69
2460 108.044715881348 5075.48486328125 1
2461 109.028762817383 3518.97973632812 0.69
2462 110.060173034668 5335.84228515625 1.05
2463 111.044456481934 7202.50927734375 1.42
2464 112.039627075195 69982.8828125 13.77
2465 114.054962158203 7522.70703125 1.48
2466 115.038757324219 3757.9150390625 0.74
2467 116.107208251953 5378.05078125 1.06
2468 118.049652099609 3018.99682617188 0.59
2469 122.060455322266 4224.17333984375 0.83
2470 125.048110961914 3349.43823242188 0.66
2471 126.054931640625 6800.45947265625 1.34
2472 126.091926574707 2745.97192382812 0.54
2473 127.039161682129 68500.3046875 13.48
2474 128.107284545898 68840.234375 13.55
2475 132.101989746094 188093.140625 37.02
2476 138.054840087891 17720.330078125 3.49
2477 138.091400146484 3979.52783203125 0.78
2478 140.107070922852 13942.1748046875 2.74
2479 143.057708740234 73909.4765625 14.55
2480 144.101989746094 65417.16796875 12.88
2481 145.049468994141 14035.1279296875 2.76
2482 152.106552124023 6772.66015625 1.33
2483 156.065856933594 23545.328125 4.63
2484 161.068115234375 80188.5546875 15.78
2485 163.074829101562 3530.64184570312 0.69
2486 164.107452392578 33111.4296875 6.52
2487 166.049087524414 5023.00244140625 0.99
2488 166.122802734375 5457.59716796875 1.07
2489 168.102172851562 22264.28515625 4.38
2490 170.117309570312 23073.28125 4.54
2491 174.076141357422 5431.16455078125 1.07
2492 174.112564086914 5989.57080078125 1.18
2493 182.117980957031 15173.0595703125 2.99
2494 184.060440063477 6674.87646484375 1.31
2495 194.117584228516 16448.00390625 3.24
2496 202.071670532227 4120.669921875 0.81
2497 210.112442016602 43590.50390625 8.58
2498 212.128082275391 145393.953125 28.62
2499 220.082168579102 22131.724609375 4.36
2500 230.138656616211 508058.0625 100
2501 248.149200439453 51917.765625 10.22
2502 258.133483886719 443114.375 87.22
2503 276.143981933594 392024.59375 77.16
2504
2505 RECORD_TITLE: MZ:294.1543 | RT:92.9 | grpid:350 | file:2
2506 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154266357422
2507 AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058
2508 XCMS groupid (grpid): 350
2509 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
2510 PK$NUM_PEAK: 46
2511 PK$PEAK: m/z int. rel.int.
2512 100.039398193359 6943.6611328125 1.37
2513 100.112838745117 3517.724609375 0.69
2514 108.044715881348 5075.48486328125 1
2515 109.028762817383 3518.97973632812 0.69
2516 110.060173034668 5335.84228515625 1.05
2517 111.044456481934 7202.50927734375 1.42
2518 112.039627075195 69982.8828125 13.77
2519 114.054962158203 7522.70703125 1.48
2520 115.038757324219 3757.9150390625 0.74
2521 116.107208251953 5378.05078125 1.06
2522 118.049652099609 3018.99682617188 0.59
2523 122.060455322266 4224.17333984375 0.83
2524 125.048110961914 3349.43823242188 0.66
2525 126.054931640625 6800.45947265625 1.34
2526 126.091926574707 2745.97192382812 0.54
2527 127.039161682129 68500.3046875 13.48
2528 128.107284545898 68840.234375 13.55
2529 132.101989746094 188093.140625 37.02
2530 138.054840087891 17720.330078125 3.49
2531 138.091400146484 3979.52783203125 0.78
2532 140.107070922852 13942.1748046875 2.74
2533 143.057708740234 73909.4765625 14.55
2534 144.101989746094 65417.16796875 12.88
2535 145.049468994141 14035.1279296875 2.76
2536 152.106552124023 6772.66015625 1.33
2537 156.065856933594 23545.328125 4.63
2538 161.068115234375 80188.5546875 15.78
2539 163.074829101562 3530.64184570312 0.69
2540 164.107452392578 33111.4296875 6.52
2541 166.049087524414 5023.00244140625 0.99
2542 166.122802734375 5457.59716796875 1.07
2543 168.102172851562 22264.28515625 4.38
2544 170.117309570312 23073.28125 4.54
2545 174.076141357422 5431.16455078125 1.07
2546 174.112564086914 5989.57080078125 1.18
2547 182.117980957031 15173.0595703125 2.99
2548 184.060440063477 6674.87646484375 1.31
2549 194.117584228516 16448.00390625 3.24
2550 202.071670532227 4120.669921875 0.81
2551 210.112442016602 43590.50390625 8.58
2552 212.128082275391 145393.953125 28.62
2553 220.082168579102 22131.724609375 4.36
2554 230.138656616211 508058.0625 100
2555 248.149200439453 51917.765625 10.22
2556 258.133483886719 443114.375 87.22
2557 276.143981933594 392024.59375 77.16
2558
2559 RECORD_TITLE: MZ:295.1283 | RT:76.7 | grpid:353 | file:2
2560 MS$FOCUSED_ION: PRECURSOR_M/Z 295.128326416016
2561 AC$CHROMATOGRAPHY: RETENTION_TIME 76.72203
2562 XCMS groupid (grpid): 353
2563 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
2564 PK$NUM_PEAK: 12
2565 PK$PEAK: m/z int. rel.int.
2566 102.055358886719 142350.5625 1.73
2567 103.047714233398 7654.904296875 0.09
2568 103.054664611816 271591.96875 3.3
2569 120.080993652344 8218329 100
2570 130.049957275391 210526.734375 2.56
2571 131.049209594727 34446.6640625 0.42
2572 148.060363769531 533971.5625 6.5
2573 148.891082763672 5547.021484375 0.07
2574 177.852951049805 5688.75244140625 0.07
2575 249.123413085938 14290.17578125 0.17
2576 256.870849609375 6559.6240234375 0.08
2577 295.129028320312 57312.61328125 0.7
2578
2579 RECORD_TITLE: MZ:295.1283 | RT:76.7 | grpid:353 | file:2
2580 MS$FOCUSED_ION: PRECURSOR_M/Z 295.128326416016
2581 AC$CHROMATOGRAPHY: RETENTION_TIME 76.72203
2582 XCMS groupid (grpid): 353
2583 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
2584 PK$NUM_PEAK: 12
2585 PK$PEAK: m/z int. rel.int.
2586 102.055358886719 142350.5625 1.73
2587 103.047714233398 7654.904296875 0.09
2588 103.054664611816 271591.96875 3.3
2589 120.080993652344 8218329 100
2590 130.049957275391 210526.734375 2.56
2591 131.049209594727 34446.6640625 0.42
2592 148.060363769531 533971.5625 6.5
2593 148.891082763672 5547.021484375 0.07
2594 177.852951049805 5688.75244140625 0.07
2595 249.123413085938 14290.17578125 0.17
2596 256.870849609375 6559.6240234375 0.08
2597 295.129028320312 57312.61328125 0.7
2598
2599 RECORD_TITLE: MZ:296.0658 | RT:43.3 | grpid:354 | file:2
2600 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065826416016
2601 AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116
2602 XCMS groupid (grpid): 354
2603 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
2604 PK$NUM_PEAK: 25
2605 PK$PEAK: m/z int. rel.int.
2606 102.501098632812 2634.53149414062 2.76
2607 104.107406616211 78233.4765625 82
2608 104.779418945312 2619.09838867188 2.75
2609 120.003631591797 12038.4755859375 12.62
2610 123.053741455078 3649.71142578125 3.83
2611 124.959274291992 3187.64526367188 3.34
2612 134.018905639648 95404.9453125 100
2613 151.04768371582 45033.75 47.2
2614 151.083587646484 11767.1416015625 12.33
2615 152.031875610352 34158.91796875 35.8
2616 164.930053710938 26157.40234375 27.42
2617 168.170883178711 2864.22802734375 3
2618 169.058334350586 41951.765625 43.97
2619 169.094284057617 5771.51220703125 6.05
2620 180.001739501953 3173.91796875 3.33
2621 180.904067993164 15171.927734375 15.9
2622 233.934051513672 3479.39086914062 3.65
2623 235.103302001953 3239.46142578125 3.4
2624 238.991271972656 14557.9658203125 15.26
2625 253.078491210938 6074.93798828125 6.37
2626 280.08935546875 5121.08447265625 5.37
2627 281.074127197266 13575.4345703125 14.23
2628 298.067443847656 8395.75 8.8
2629 298.100677490234 33910.890625 35.54
2630 298.133453369141 5547.06982421875 5.81
2631
2632 RECORD_TITLE: MZ:296.0658 | RT:43.3 | grpid:354 | file:2
2633 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065826416016
2634 AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116
2635 XCMS groupid (grpid): 354
2636 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
2637 PK$NUM_PEAK: 25
2638 PK$PEAK: m/z int. rel.int.
2639 102.501098632812 2634.53149414062 2.76
2640 104.107406616211 78233.4765625 82
2641 104.779418945312 2619.09838867188 2.75
2642 120.003631591797 12038.4755859375 12.62
2643 123.053741455078 3649.71142578125 3.83
2644 124.959274291992 3187.64526367188 3.34
2645 134.018905639648 95404.9453125 100
2646 151.04768371582 45033.75 47.2
2647 151.083587646484 11767.1416015625 12.33
2648 152.031875610352 34158.91796875 35.8
2649 164.930053710938 26157.40234375 27.42
2650 168.170883178711 2864.22802734375 3
2651 169.058334350586 41951.765625 43.97
2652 169.094284057617 5771.51220703125 6.05
2653 180.001739501953 3173.91796875 3.33
2654 180.904067993164 15171.927734375 15.9
2655 233.934051513672 3479.39086914062 3.65
2656 235.103302001953 3239.46142578125 3.4
2657 238.991271972656 14557.9658203125 15.26
2658 253.078491210938 6074.93798828125 6.37
2659 280.08935546875 5121.08447265625 5.37
2660 281.074127197266 13575.4345703125 14.23
2661 298.067443847656 8395.75 8.8
2662 298.100677490234 33910.890625 35.54
2663 298.133453369141 5547.06982421875 5.81
2664
2665 RECORD_TITLE: MZ:302.1706 | RT:89.1 | grpid:369 | file:2
2666 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170593261719
2667 AC$CHROMATOGRAPHY: RETENTION_TIME 89.058666
2668 XCMS groupid (grpid): 369
2669 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
2670 PK$NUM_PEAK: 11
2671 PK$PEAK: m/z int. rel.int.
2672 111.537490844727 2589.2255859375 0.65
2673 116.070930480957 399363.4375 100
2674 120.955596923828 2879.787109375 0.72
2675 128.070510864258 3172.29931640625 0.79
2676 159.112930297852 57991.0546875 14.52
2677 167.08186340332 4477.3642578125 1.12
2678 171.076034545898 2725.41967773438 0.68
2679 185.092102050781 5634.4248046875 1.41
2680 187.108093261719 27319.478515625 6.84
2681 203.102722167969 98053.7265625 24.55
2682 213.085845947266 4722.02392578125 1.18
2683
2684 RECORD_TITLE: MZ:302.1706 | RT:89.1 | grpid:369 | file:2
2685 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170593261719
2686 AC$CHROMATOGRAPHY: RETENTION_TIME 89.058666
2687 XCMS groupid (grpid): 369
2688 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
2689 PK$NUM_PEAK: 11
2690 PK$PEAK: m/z int. rel.int.
2691 111.537490844727 2589.2255859375 0.65
2692 116.070930480957 399363.4375 100
2693 120.955596923828 2879.787109375 0.72
2694 128.070510864258 3172.29931640625 0.79
2695 159.112930297852 57991.0546875 14.52
2696 167.08186340332 4477.3642578125 1.12
2697 171.076034545898 2725.41967773438 0.68
2698 185.092102050781 5634.4248046875 1.41
2699 187.108093261719 27319.478515625 6.84
2700 203.102722167969 98053.7265625 24.55
2701 213.085845947266 4722.02392578125 1.18
2702
2703 RECORD_TITLE: MZ:303.1659 | RT:61.5 | grpid:373 | file:2
2704 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165893554688
2705 AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034
2706 XCMS groupid (grpid): 373
2707 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
2708 PK$NUM_PEAK: 41
2709 PK$PEAK: m/z int. rel.int.
2710 101.071395874023 18300.72265625 14.83
2711 110.023971557617 88799.8046875 71.98
2712 110.071678161621 4078.85327148438 3.31
2713 113.108039855957 4713.57666015625 3.82
2714 124.075775146484 4389.90283203125 3.56
2715 127.050109863281 4293.4560546875 3.48
2716 129.065963745117 4180.9111328125 3.39
2717 129.102508544922 11941.1533203125 9.68
2718 130.049957275391 123366.5 100
2719 131.045059204102 29113.298828125 23.6
2720 131.118392944336 12747.1845703125 10.33
2721 138.091598510742 18277.814453125 14.82
2722 141.065948486328 7267.92138671875 5.89
2723 141.102569580078 16653.923828125 13.5
2724 147.076400756836 62051.40625 50.3
2725 152.033843994141 5171.01904296875 4.19
2726 152.070327758789 4126.0048828125 3.34
2727 155.045593261719 5225.84326171875 4.24
2728 155.118270874023 7250.77001953125 5.88
2729 156.029037475586 113651.671875 92.13
2730 157.097305297852 11774.015625 9.54
2731 169.060745239258 11740.919921875 9.52
2732 169.234603881836 2946.80346679688 2.39
2733 170.044723510742 57504.55078125 46.61
2734 172.071853637695 12358.83984375 10.02
2735 173.055679321289 109214.0390625 88.53
2736 182.128372192383 23088.28125 18.72
2737 183.112823486328 70923.25 57.49
2738 186.08821105957 6221.98974609375 5.04
2739 187.071319580078 66795.359375 54.14
2740 190.082260131836 98184.53125 79.59
2741 199.106979370117 6042.24609375 4.9
2742 200.140121459961 12713.0029296875 10.31
2743 204.097839355469 68957.71875 55.9
2744 211.107452392578 22775.44140625 18.46
2745 224.080169677734 4738.3037109375 3.84
2746 226.79020690918 3202.00537109375 2.6
2747 228.13493347168 14781.4248046875 11.98
2748 258.145233154297 13773.197265625 11.16
2749 261.076416015625 4368.72607421875 3.54
2750 285.155242919922 5692.4150390625 4.61
2751
2752 RECORD_TITLE: MZ:303.1659 | RT:61.5 | grpid:373 | file:2
2753 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165893554688
2754 AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034
2755 XCMS groupid (grpid): 373
2756 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
2757 PK$NUM_PEAK: 41
2758 PK$PEAK: m/z int. rel.int.
2759 101.071395874023 18300.72265625 14.83
2760 110.023971557617 88799.8046875 71.98
2761 110.071678161621 4078.85327148438 3.31
2762 113.108039855957 4713.57666015625 3.82
2763 124.075775146484 4389.90283203125 3.56
2764 127.050109863281 4293.4560546875 3.48
2765 129.065963745117 4180.9111328125 3.39
2766 129.102508544922 11941.1533203125 9.68
2767 130.049957275391 123366.5 100
2768 131.045059204102 29113.298828125 23.6
2769 131.118392944336 12747.1845703125 10.33
2770 138.091598510742 18277.814453125 14.82
2771 141.065948486328 7267.92138671875 5.89
2772 141.102569580078 16653.923828125 13.5
2773 147.076400756836 62051.40625 50.3
2774 152.033843994141 5171.01904296875 4.19
2775 152.070327758789 4126.0048828125 3.34
2776 155.045593261719 5225.84326171875 4.24
2777 155.118270874023 7250.77001953125 5.88
2778 156.029037475586 113651.671875 92.13
2779 157.097305297852 11774.015625 9.54
2780 169.060745239258 11740.919921875 9.52
2781 169.234603881836 2946.80346679688 2.39
2782 170.044723510742 57504.55078125 46.61
2783 172.071853637695 12358.83984375 10.02
2784 173.055679321289 109214.0390625 88.53
2785 182.128372192383 23088.28125 18.72
2786 183.112823486328 70923.25 57.49
2787 186.08821105957 6221.98974609375 5.04
2788 187.071319580078 66795.359375 54.14
2789 190.082260131836 98184.53125 79.59
2790 199.106979370117 6042.24609375 4.9
2791 200.140121459961 12713.0029296875 10.31
2792 204.097839355469 68957.71875 55.9
2793 211.107452392578 22775.44140625 18.46
2794 224.080169677734 4738.3037109375 3.84
2795 226.79020690918 3202.00537109375 2.6
2796 228.13493347168 14781.4248046875 11.98
2797 258.145233154297 13773.197265625 11.16
2798 261.076416015625 4368.72607421875 3.54
2799 285.155242919922 5692.4150390625 4.61
2800
2801 RECORD_TITLE: MZ:306.1654 | RT:60.6 | grpid:379 | file:1
2802 MS$FOCUSED_ION: PRECURSOR_M/Z 306.165435791016
2803 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
2804 XCMS groupid (grpid): 379
2805 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
2806 PK$NUM_PEAK: 27
2807 PK$PEAK: m/z int. rel.int.
2808 102.055488586426 3576.6201171875 2.29
2809 106.050354003906 46062.7578125 29.46
2810 114.09162902832 24265.951171875 15.52
2811 116.034889221191 3464.34204101562 2.22
2812 116.070938110352 47780.54296875 30.56
2813 118.086624145508 18764.42578125 12
2814 120.065841674805 5843.3857421875 3.74
2815 125.10701751709 6236.45361328125 3.99
2816 143.081573486328 16498.578125 10.55
2817 145.061111450195 4047.91162109375 2.59
2818 155.11897277832 3734.548828125 2.39
2819 157.060852050781 18543.07421875 11.86
2820 159.112808227539 156353.765625 100
2821 161.092071533203 46908.3671875 30
2822 173.128387451172 70398.625 45.03
2823 175.071090698242 33748.87890625 21.58
2824 183.11262512207 4677.25048828125 2.99
2825 187.107650756836 12120.2392578125 7.75
2826 189.086807250977 20967.38671875 13.41
2827 193.081909179688 63796.453125 40.8
2828 201.123672485352 34563.19140625 22.11
2829 205.117584228516 26845.326171875 17.17
2830 208.270767211914 3350.55541992188 2.14
2831 255.378860473633 3034.83129882812 1.94
2832 276.966583251953 3468.1474609375 2.22
2833 304.058044433594 3342.54663085938 2.14
2834 304.39501953125 3399.11840820312 2.17
2835
2836 RECORD_TITLE: MZ:306.1654 | RT:60.6 | grpid:379 | file:1
2837 MS$FOCUSED_ION: PRECURSOR_M/Z 306.165435791016
2838 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
2839 XCMS groupid (grpid): 379
2840 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
2841 PK$NUM_PEAK: 27
2842 PK$PEAK: m/z int. rel.int.
2843 102.055488586426 3576.6201171875 2.29
2844 106.050354003906 46062.7578125 29.46
2845 114.09162902832 24265.951171875 15.52
2846 116.034889221191 3464.34204101562 2.22
2847 116.070938110352 47780.54296875 30.56
2848 118.086624145508 18764.42578125 12
2849 120.065841674805 5843.3857421875 3.74
2850 125.10701751709 6236.45361328125 3.99
2851 143.081573486328 16498.578125 10.55
2852 145.061111450195 4047.91162109375 2.59
2853 155.11897277832 3734.548828125 2.39
2854 157.060852050781 18543.07421875 11.86
2855 159.112808227539 156353.765625 100
2856 161.092071533203 46908.3671875 30
2857 173.128387451172 70398.625 45.03
2858 175.071090698242 33748.87890625 21.58
2859 183.11262512207 4677.25048828125 2.99
2860 187.107650756836 12120.2392578125 7.75
2861 189.086807250977 20967.38671875 13.41
2862 193.081909179688 63796.453125 40.8
2863 201.123672485352 34563.19140625 22.11
2864 205.117584228516 26845.326171875 17.17
2865 208.270767211914 3350.55541992188 2.14
2866 255.378860473633 3034.83129882812 1.94
2867 276.966583251953 3468.1474609375 2.22
2868 304.058044433594 3342.54663085938 2.14
2869 304.39501953125 3399.11840820312 2.17
2870
2871 RECORD_TITLE: MZ:307.0644 | RT:83.4 | grpid:381 | file:1
2872 MS$FOCUSED_ION: PRECURSOR_M/Z 307.064361572266
2873 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
2874 XCMS groupid (grpid): 381
2875 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
2876 PK$NUM_PEAK: 9
2877 PK$PEAK: m/z int. rel.int.
2878 133.049545288086 5159.76806640625 0.38
2879 155.031463623047 6253.12939453125 0.46
2880 156.391296386719 3223.2578125 0.24
2881 174.132141113281 6437.02978515625 0.47
2882 175.02262878418 1363466.75 100
2883 193.032424926758 3446.2578125 0.25
2884 193.298492431641 2871.95751953125 0.21
2885 216.04899597168 22096.67578125 1.62
2886 307.064575195312 124718.9375 9.15
2887
2888 RECORD_TITLE: MZ:307.0644 | RT:83.4 | grpid:381 | file:1
2889 MS$FOCUSED_ION: PRECURSOR_M/Z 307.064361572266
2890 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
2891 XCMS groupid (grpid): 381
2892 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
2893 PK$NUM_PEAK: 9
2894 PK$PEAK: m/z int. rel.int.
2895 133.049545288086 5159.76806640625 0.38
2896 155.031463623047 6253.12939453125 0.46
2897 156.391296386719 3223.2578125 0.24
2898 174.132141113281 6437.02978515625 0.47
2899 175.02262878418 1363466.75 100
2900 193.032424926758 3446.2578125 0.25
2901 193.298492431641 2871.95751953125 0.21
2902 216.04899597168 22096.67578125 1.62
2903 307.064575195312 124718.9375 9.15
2904
2905 RECORD_TITLE: MZ:310.1391 | RT:64.4 | grpid:390 | file:1
2906 MS$FOCUSED_ION: PRECURSOR_M/Z 310.139099121094
2907 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
2908 XCMS groupid (grpid): 390
2909 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
2910 PK$NUM_PEAK: 30
2911 PK$PEAK: m/z int. rel.int.
2912 101.071449279785 48478.1953125 3.65
2913 102.055252075195 7670.65087890625 0.58
2914 107.049453735352 45553.19921875 3.43
2915 118.064765930176 5521.37060546875 0.42
2916 119.049392700195 170980.6875 12.88
2917 129.102386474609 19331.947265625 1.46
2918 130.049987792969 634170.25 47.77
2919 130.086410522461 27528.513671875 2.07
2920 136.075744628906 1327431.125 100
2921 142.047698974609 4177.8212890625 0.31
2922 147.044296264648 79662.3125 6
2923 147.076385498047 580076.5625 43.7
2924 147.112426757812 29871.99609375 2.25
2925 164.070419311523 6033.85009765625 0.45
2926 165.054351806641 4315.41455078125 0.33
2927 171.076309204102 4954.19189453125 0.37
2928 181.097259521484 39991.01171875 3.01
2929 182.080657958984 3655.09594726562 0.28
2930 195.074569702148 17532.904296875 1.32
2931 202.086074829102 6956.16845703125 0.52
2932 208.992401123047 3394.27856445312 0.26
2933 213.083847045898 15632.0244140625 1.18
2934 248.093536376953 5122.92138671875 0.39
2935 258.075561523438 4643.25 0.35
2936 266.110534667969 46120.03125 3.47
2937 274.932250976562 3154.478515625 0.24
2938 276.086181640625 35498.7421875 2.67
2939 293.112335205078 16164.1708984375 1.22
2940 310.14013671875 39121.29296875 2.95
2941 310.173400878906 6785.9521484375 0.51
2942
2943 RECORD_TITLE: MZ:310.1391 | RT:64.4 | grpid:390 | file:1
2944 MS$FOCUSED_ION: PRECURSOR_M/Z 310.139099121094
2945 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
2946 XCMS groupid (grpid): 390
2947 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
2948 PK$NUM_PEAK: 30
2949 PK$PEAK: m/z int. rel.int.
2950 101.071449279785 48478.1953125 3.65
2951 102.055252075195 7670.65087890625 0.58
2952 107.049453735352 45553.19921875 3.43
2953 118.064765930176 5521.37060546875 0.42
2954 119.049392700195 170980.6875 12.88
2955 129.102386474609 19331.947265625 1.46
2956 130.049987792969 634170.25 47.77
2957 130.086410522461 27528.513671875 2.07
2958 136.075744628906 1327431.125 100
2959 142.047698974609 4177.8212890625 0.31
2960 147.044296264648 79662.3125 6
2961 147.076385498047 580076.5625 43.7
2962 147.112426757812 29871.99609375 2.25
2963 164.070419311523 6033.85009765625 0.45
2964 165.054351806641 4315.41455078125 0.33
2965 171.076309204102 4954.19189453125 0.37
2966 181.097259521484 39991.01171875 3.01
2967 182.080657958984 3655.09594726562 0.28
2968 195.074569702148 17532.904296875 1.32
2969 202.086074829102 6956.16845703125 0.52
2970 208.992401123047 3394.27856445312 0.26
2971 213.083847045898 15632.0244140625 1.18
2972 248.093536376953 5122.92138671875 0.39
2973 258.075561523438 4643.25 0.35
2974 266.110534667969 46120.03125 3.47
2975 274.932250976562 3154.478515625 0.24
2976 276.086181640625 35498.7421875 2.67
2977 293.112335205078 16164.1708984375 1.22
2978 310.14013671875 39121.29296875 2.95
2979 310.173400878906 6785.9521484375 0.51
2980
2981 RECORD_TITLE: MZ:311.1232 | RT:60.6 | grpid:391 | file:1
2982 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123229980469
2983 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
2984 XCMS groupid (grpid): 391
2985 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
2986 PK$NUM_PEAK: 32
2987 PK$PEAK: m/z int. rel.int.
2988 102.055267333984 25959.181640625 1.56
2989 103.05436706543 7600.23388671875 0.46
2990 107.049491882324 6836.66650390625 0.41
2991 109.065208435059 5418.91796875 0.33
2992 119.049354553223 371885.4375 22.41
2993 120.052780151367 7634.90185546875 0.46
2994 121.065139770508 9486.77734375 0.57
2995 123.044273376465 666841.75 40.19
2996 130.049957275391 285675.53125 17.22
2997 131.053817749023 35711.140625 2.15
2998 136.075714111328 1659194.25 100
2999 137.061065673828 4383.38623046875 0.26
3000 137.079177856445 113667.5234375 6.85
3001 147.043991088867 318522.1875 19.2
3002 147.076293945312 62146.0859375 3.75
3003 148.047470092773 6516.5263671875 0.39
3004 148.080047607422 35857.18359375 2.16
3005 151.880661010742 4251.25390625 0.26
3006 165.054595947266 1321395.125 79.64
3007 166.294631958008 4826.2314453125 0.29
3008 182.081146240234 536583.5625 32.34
3009 202.086196899414 256501.421875 15.46
3010 202.100662231445 5722.71240234375 0.34
3011 208.105499267578 5755.10595703125 0.35
3012 212.064331054688 61784.80859375 3.72
3013 248.091522216797 136433.484375 8.22
3014 248.334350585938 4942.72265625 0.3
3015 250.001190185547 4457.26806640625 0.27
3016 275.164428710938 4258.0537109375 0.26
3017 290.621398925781 4374.6171875 0.26
3018 294.096374511719 93190.0859375 5.62
3019 311.131652832031 58676.25390625 3.54
3020
3021 RECORD_TITLE: MZ:311.1232 | RT:60.6 | grpid:391 | file:1
3022 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123229980469
3023 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
3024 XCMS groupid (grpid): 391
3025 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
3026 PK$NUM_PEAK: 32
3027 PK$PEAK: m/z int. rel.int.
3028 102.055267333984 25959.181640625 1.56
3029 103.05436706543 7600.23388671875 0.46
3030 107.049491882324 6836.66650390625 0.41
3031 109.065208435059 5418.91796875 0.33
3032 119.049354553223 371885.4375 22.41
3033 120.052780151367 7634.90185546875 0.46
3034 121.065139770508 9486.77734375 0.57
3035 123.044273376465 666841.75 40.19
3036 130.049957275391 285675.53125 17.22
3037 131.053817749023 35711.140625 2.15
3038 136.075714111328 1659194.25 100
3039 137.061065673828 4383.38623046875 0.26
3040 137.079177856445 113667.5234375 6.85
3041 147.043991088867 318522.1875 19.2
3042 147.076293945312 62146.0859375 3.75
3043 148.047470092773 6516.5263671875 0.39
3044 148.080047607422 35857.18359375 2.16
3045 151.880661010742 4251.25390625 0.26
3046 165.054595947266 1321395.125 79.64
3047 166.294631958008 4826.2314453125 0.29
3048 182.081146240234 536583.5625 32.34
3049 202.086196899414 256501.421875 15.46
3050 202.100662231445 5722.71240234375 0.34
3051 208.105499267578 5755.10595703125 0.35
3052 212.064331054688 61784.80859375 3.72
3053 248.091522216797 136433.484375 8.22
3054 248.334350585938 4942.72265625 0.3
3055 250.001190185547 4457.26806640625 0.27
3056 275.164428710938 4258.0537109375 0.26
3057 290.621398925781 4374.6171875 0.26
3058 294.096374511719 93190.0859375 5.62
3059 311.131652832031 58676.25390625 3.54
3060
3061 RECORD_TITLE: MZ:313.1753 | RT:70.6 | grpid:397 | file:2
3062 MS$FOCUSED_ION: PRECURSOR_M/Z 313.175262451172
3063 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
3064 XCMS groupid (grpid): 397
3065 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
3066 PK$NUM_PEAK: 11
3067 PK$PEAK: m/z int. rel.int.
3068 101.525428771973 4244.95068359375 26.63
3069 119.048828125 4152.005859375 26.04
3070 123.043998718262 4032.08984375 25.29
3071 124.907073974609 4038.091796875 25.33
3072 130.359146118164 3944.45581054688 24.74
3073 136.075454711914 9064.216796875 56.86
3074 150.716735839844 4027.36254882812 25.26
3075 165.054809570312 15942.01171875 100
3076 285.324310302734 4988.541015625 31.29
3077 313.157501220703 6084.83349609375 38.17
3078 329.386474609375 3902.72241210938 24.48
3079
3080 RECORD_TITLE: MZ:313.1753 | RT:70.6 | grpid:397 | file:2
3081 MS$FOCUSED_ION: PRECURSOR_M/Z 313.175262451172
3082 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
3083 XCMS groupid (grpid): 397
3084 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
3085 PK$NUM_PEAK: 11
3086 PK$PEAK: m/z int. rel.int.
3087 101.525428771973 4244.95068359375 26.63
3088 119.048828125 4152.005859375 26.04
3089 123.043998718262 4032.08984375 25.29
3090 124.907073974609 4038.091796875 25.33
3091 130.359146118164 3944.45581054688 24.74
3092 136.075454711914 9064.216796875 56.86
3093 150.716735839844 4027.36254882812 25.26
3094 165.054809570312 15942.01171875 100
3095 285.324310302734 4988.541015625 31.29
3096 313.157501220703 6084.83349609375 38.17
3097 329.386474609375 3902.72241210938 24.48
3098
3099 RECORD_TITLE: MZ:317.1815 | RT:69.2 | grpid:407 | file:2
3100 MS$FOCUSED_ION: PRECURSOR_M/Z 317.181549072266
3101 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026
3102 XCMS groupid (grpid): 407
3103 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
3104 PK$NUM_PEAK: 38
3105 PK$PEAK: m/z int. rel.int.
3106 100.000617980957 2764.93823242188 1.39
3107 101.071342468262 52776.33203125 26.46
3108 110.060340881348 24591.759765625 12.33
3109 116.03458404541 7157.07080078125 3.59
3110 118.086532592773 152523.0625 76.46
3111 125.355590820312 2952.05908203125 1.48
3112 127.08674621582 14919.6650390625 7.48
3113 129.065933227539 16939.873046875 8.49
3114 129.10237121582 7230.80224609375 3.62
3115 129.56950378418 3229.58862304688 1.62
3116 131.117965698242 30788.45703125 15.43
3117 133.050811767578 7192.8984375 3.61
3118 133.060806274414 179811.671875 90.14
3119 138.091247558594 16915.5078125 8.48
3120 143.117614746094 6017.39697265625 3.02
3121 154.09748840332 199481.4375 100
3122 154.110397338867 6653.892578125 3.34
3123 155.015762329102 4930.830078125 2.47
3124 155.081466674805 134560.96875 67.46
3125 155.117370605469 11757.0791015625 5.89
3126 157.133438110352 94024.890625 47.13
3127 172.10791015625 36266.9609375 18.18
3128 182.092483520508 98820.796875 49.54
3129 182.128387451172 56813.08203125 28.48
3130 183.076568603516 32172.50390625 16.13
3131 183.112655639648 61549.1640625 30.85
3132 185.128265380859 24880.546875 12.47
3133 186.087173461914 34429.53125 17.26
3134 187.071228027344 90435.7109375 45.34
3135 189.123641967773 17734.556640625 8.89
3136 200.103057861328 19847.759765625 9.95
3137 200.138961791992 14177.5244140625 7.11
3138 204.097778320312 75055.6953125 37.63
3139 208.096878051758 5119.6318359375 2.57
3140 210.124572753906 14695.6591796875 7.37
3141 225.123199462891 4797.7587890625 2.41
3142 245.35807800293 3679.95971679688 1.84
3143 299.171508789062 68947.8515625 34.56
3144
3145 RECORD_TITLE: MZ:317.1815 | RT:69.2 | grpid:407 | file:2
3146 MS$FOCUSED_ION: PRECURSOR_M/Z 317.181549072266
3147 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026
3148 XCMS groupid (grpid): 407
3149 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
3150 PK$NUM_PEAK: 38
3151 PK$PEAK: m/z int. rel.int.
3152 100.000617980957 2764.93823242188 1.39
3153 101.071342468262 52776.33203125 26.46
3154 110.060340881348 24591.759765625 12.33
3155 116.03458404541 7157.07080078125 3.59
3156 118.086532592773 152523.0625 76.46
3157 125.355590820312 2952.05908203125 1.48
3158 127.08674621582 14919.6650390625 7.48
3159 129.065933227539 16939.873046875 8.49
3160 129.10237121582 7230.80224609375 3.62
3161 129.56950378418 3229.58862304688 1.62
3162 131.117965698242 30788.45703125 15.43
3163 133.050811767578 7192.8984375 3.61
3164 133.060806274414 179811.671875 90.14
3165 138.091247558594 16915.5078125 8.48
3166 143.117614746094 6017.39697265625 3.02
3167 154.09748840332 199481.4375 100
3168 154.110397338867 6653.892578125 3.34
3169 155.015762329102 4930.830078125 2.47
3170 155.081466674805 134560.96875 67.46
3171 155.117370605469 11757.0791015625 5.89
3172 157.133438110352 94024.890625 47.13
3173 172.10791015625 36266.9609375 18.18
3174 182.092483520508 98820.796875 49.54
3175 182.128387451172 56813.08203125 28.48
3176 183.076568603516 32172.50390625 16.13
3177 183.112655639648 61549.1640625 30.85
3178 185.128265380859 24880.546875 12.47
3179 186.087173461914 34429.53125 17.26
3180 187.071228027344 90435.7109375 45.34
3181 189.123641967773 17734.556640625 8.89
3182 200.103057861328 19847.759765625 9.95
3183 200.138961791992 14177.5244140625 7.11
3184 204.097778320312 75055.6953125 37.63
3185 208.096878051758 5119.6318359375 2.57
3186 210.124572753906 14695.6591796875 7.37
3187 225.123199462891 4797.7587890625 2.41
3188 245.35807800293 3679.95971679688 1.84
3189 299.171508789062 68947.8515625 34.56
3190
3191 RECORD_TITLE: MZ:320.1811 | RT:62.9 | grpid:415 | file:1
3192 MS$FOCUSED_ION: PRECURSOR_M/Z 320.181091308594
3193 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
3194 XCMS groupid (grpid): 415
3195 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
3196 PK$NUM_PEAK: 30
3197 PK$PEAK: m/z int. rel.int.
3198 101.071365356445 281855.375 20.7
3199 101.206703186035 3570.3681640625 0.26
3200 102.055252075195 27374.044921875 2.01
3201 108.080657958984 4892.19140625 0.36
3202 110.096794128418 54158.46875 3.98
3203 110.366577148438 3414.05200195312 0.25
3204 112.076057434082 25181.931640625 1.85
3205 112.1123046875 27374.921875 2.01
3206 120.065795898438 58136.41796875 4.27
3207 122.827262878418 3484.9326171875 0.26
3208 128.107086181641 210197.671875 15.44
3209 129.102355957031 82072.0234375 6.03
3210 130.049896240234 16937.451171875 1.24
3211 138.091171264648 7357.27392578125 0.54
3212 142.122650146484 7350.7763671875 0.54
3213 155.117385864258 29359.177734375 2.16
3214 157.097015380859 3848.41821289062 0.28
3215 173.128433227539 1361521.5 100
3216 185.092910766602 3295.83618164062 0.24
3217 187.14387512207 13825.490234375 1.02
3218 189.085006713867 4207.75341796875 0.31
3219 196.677001953125 3836.27905273438 0.28
3220 201.123336791992 135561.265625 9.96
3221 201.141998291016 4870.205078125 0.36
3222 207.098205566406 13862.3974609375 1.02
3223 219.133499145508 21399.53125 1.57
3224 221.113983154297 5093.689453125 0.37
3225 241.118682861328 6213.60546875 0.46
3226 259.129089355469 6648.86767578125 0.49
3227 302.170257568359 15380.2099609375 1.13
3228
3229 RECORD_TITLE: MZ:320.1811 | RT:62.9 | grpid:415 | file:1
3230 MS$FOCUSED_ION: PRECURSOR_M/Z 320.181091308594
3231 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
3232 XCMS groupid (grpid): 415
3233 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
3234 PK$NUM_PEAK: 30
3235 PK$PEAK: m/z int. rel.int.
3236 101.071365356445 281855.375 20.7
3237 101.206703186035 3570.3681640625 0.26
3238 102.055252075195 27374.044921875 2.01
3239 108.080657958984 4892.19140625 0.36
3240 110.096794128418 54158.46875 3.98
3241 110.366577148438 3414.05200195312 0.25
3242 112.076057434082 25181.931640625 1.85
3243 112.1123046875 27374.921875 2.01
3244 120.065795898438 58136.41796875 4.27
3245 122.827262878418 3484.9326171875 0.26
3246 128.107086181641 210197.671875 15.44
3247 129.102355957031 82072.0234375 6.03
3248 130.049896240234 16937.451171875 1.24
3249 138.091171264648 7357.27392578125 0.54
3250 142.122650146484 7350.7763671875 0.54
3251 155.117385864258 29359.177734375 2.16
3252 157.097015380859 3848.41821289062 0.28
3253 173.128433227539 1361521.5 100
3254 185.092910766602 3295.83618164062 0.24
3255 187.14387512207 13825.490234375 1.02
3256 189.085006713867 4207.75341796875 0.31
3257 196.677001953125 3836.27905273438 0.28
3258 201.123336791992 135561.265625 9.96
3259 201.141998291016 4870.205078125 0.36
3260 207.098205566406 13862.3974609375 1.02
3261 219.133499145508 21399.53125 1.57
3262 221.113983154297 5093.689453125 0.37
3263 241.118682861328 6213.60546875 0.46
3264 259.129089355469 6648.86767578125 0.49
3265 302.170257568359 15380.2099609375 1.13
3266
3267 RECORD_TITLE: MZ:323.0384 | RT:83.4 | grpid:423 | file:1
3268 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038360595703
3269 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
3270 XCMS groupid (grpid): 423
3271 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
3272 PK$NUM_PEAK: 4
3273 PK$PEAK: m/z int. rel.int.
3274 129.365707397461 3141.83325195312 52.63
3275 155.72932434082 2785.9228515625 46.67
3276 190.997634887695 3309.103515625 55.44
3277 323.039398193359 5969.2158203125 100
3278
3279 RECORD_TITLE: MZ:323.0384 | RT:83.4 | grpid:423 | file:1
3280 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038360595703
3281 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
3282 XCMS groupid (grpid): 423
3283 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
3284 PK$NUM_PEAK: 4
3285 PK$PEAK: m/z int. rel.int.
3286 129.365707397461 3141.83325195312 52.63
3287 155.72932434082 2785.9228515625 46.67
3288 190.997634887695 3309.103515625 55.44
3289 323.039398193359 5969.2158203125 100
3290
3291 RECORD_TITLE: MZ:326.1472 | RT:97.7 | grpid:429 | file:2
3292 MS$FOCUSED_ION: PRECURSOR_M/Z 326.147247314453
3293 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058
3294 XCMS groupid (grpid): 429
3295 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
3296 PK$NUM_PEAK: 8
3297 PK$PEAK: m/z int. rel.int.
3298 110.071594238281 18136.025390625 100
3299 111.771446228027 2785.8037109375 15.36
3300 117.990272521973 2784.25244140625 15.35
3301 156.076690673828 14272.5439453125 78.7
3302 165.825180053711 2898.11499023438 15.98
3303 202.852157592773 3820.03295898438 21.06
3304 255.132080078125 4374.06005859375 24.12
3305 309.125244140625 6484.82861328125 35.76
3306
3307 RECORD_TITLE: MZ:326.1472 | RT:97.7 | grpid:429 | file:2
3308 MS$FOCUSED_ION: PRECURSOR_M/Z 326.147247314453
3309 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058
3310 XCMS groupid (grpid): 429
3311 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
3312 PK$NUM_PEAK: 8
3313 PK$PEAK: m/z int. rel.int.
3314 110.071594238281 18136.025390625 100
3315 111.771446228027 2785.8037109375 15.36
3316 117.990272521973 2784.25244140625 15.35
3317 156.076690673828 14272.5439453125 78.7
3318 165.825180053711 2898.11499023438 15.98
3319 202.852157592773 3820.03295898438 21.06
3320 255.132080078125 4374.06005859375 24.12
3321 309.125244140625 6484.82861328125 35.76
3322
3323 RECORD_TITLE: MZ:332.1812 | RT:66.1 | grpid:443 | file:2
3324 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181213378906
3325 AC$CHROMATOGRAPHY: RETENTION_TIME 66.147648
3326 XCMS groupid (grpid): 443
3327 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
3328 PK$NUM_PEAK: 21
3329 PK$PEAK: m/z int. rel.int.
3330 102.055389404297 43917.640625 27.43
3331 116.071266174316 3441.60864257812 2.15
3332 120.066108703613 6721.34130859375 4.2
3333 130.049896240234 44563.1484375 27.84
3334 140.071151733398 4148.013671875 2.59
3335 140.829498291016 3129.73681640625 1.96
3336 148.060455322266 145551.5625 90.92
3337 157.133605957031 146843.640625 91.73
3338 157.146484375 5521.52978515625 3.45
3339 171.14924621582 160079.421875 100
3340 184.060195922852 4940.064453125 3.09
3341 185.09196472168 5715.46435546875 3.57
3342 185.128387451172 36109.0546875 22.56
3343 199.144058227539 17213.208984375 10.75
3344 201.087432861328 12005.2353515625 7.5
3345 203.150924682617 6211.09521484375 3.88
3346 219.097793579102 77444.078125 48.38
3347 227.102386474609 3936.34204101562 2.46
3348 233.113830566406 20265.533203125 12.66
3349 298.115844726562 3825.31762695312 2.39
3350 332.199829101562 3429.04418945312 2.14
3351
3352 RECORD_TITLE: MZ:332.1812 | RT:66.1 | grpid:443 | file:2
3353 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181213378906
3354 AC$CHROMATOGRAPHY: RETENTION_TIME 66.147648
3355 XCMS groupid (grpid): 443
3356 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
3357 PK$NUM_PEAK: 21
3358 PK$PEAK: m/z int. rel.int.
3359 102.055389404297 43917.640625 27.43
3360 116.071266174316 3441.60864257812 2.15
3361 120.066108703613 6721.34130859375 4.2
3362 130.049896240234 44563.1484375 27.84
3363 140.071151733398 4148.013671875 2.59
3364 140.829498291016 3129.73681640625 1.96
3365 148.060455322266 145551.5625 90.92
3366 157.133605957031 146843.640625 91.73
3367 157.146484375 5521.52978515625 3.45
3368 171.14924621582 160079.421875 100
3369 184.060195922852 4940.064453125 3.09
3370 185.09196472168 5715.46435546875 3.57
3371 185.128387451172 36109.0546875 22.56
3372 199.144058227539 17213.208984375 10.75
3373 201.087432861328 12005.2353515625 7.5
3374 203.150924682617 6211.09521484375 3.88
3375 219.097793579102 77444.078125 48.38
3376 227.102386474609 3936.34204101562 2.46
3377 233.113830566406 20265.533203125 12.66
3378 298.115844726562 3825.31762695312 2.39
3379 332.199829101562 3429.04418945312 2.14
3380
3381 RECORD_TITLE: MZ:334.1393 | RT:121.6 | grpid:450 | file:1
3382 MS$FOCUSED_ION: PRECURSOR_M/Z 334.139282226562
3383 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
3384 XCMS groupid (grpid): 450
3385 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
3386 PK$NUM_PEAK: 30
3387 PK$PEAK: m/z int. rel.int.
3388 102.055374145508 34924.125 6.12
3389 115.054656982422 6235.50390625 1.09
3390 117.057525634766 7535.74072265625 1.32
3391 117.070014953613 3981.421875 0.7
3392 118.06526184082 3313.49340820312 0.58
3393 130.050109863281 5298.71533203125 0.93
3394 130.065170288086 154406.5 27.04
3395 132.08088684082 241756.265625 42.34
3396 132.654556274414 3404.462890625 0.6
3397 142.065338134766 21583.1640625 3.78
3398 144.080795288086 226135.8125 39.61
3399 146.03205871582 3363.439453125 0.59
3400 148.061050415039 5300.45068359375 0.93
3401 159.091644287109 570973.625 100
3402 160.075546264648 34526.1875 6.05
3403 170.059982299805 211147.203125 36.98
3404 172.07551574707 4901.2236328125 0.86
3405 182.887130737305 3075.35620117188 0.54
3406 185.055389404297 3717.88793945312 0.65
3407 187.143936157227 3376.67846679688 0.59
3408 188.070907592773 6617.0166015625 1.16
3409 194.829803466797 3063.95654296875 0.54
3410 200.221343994141 3180.76538085938 0.56
3411 271.107147216797 3924.17333984375 0.69
3412 290.107299804688 6318.23876953125 1.11
3413 292.225799560547 2910.02954101562 0.51
3414 299.102294921875 15727.2548828125 2.75
3415 317.113159179688 89027.9609375 15.59
3416 326.211242675781 3113.96240234375 0.55
3417 347.064605712891 3606.46557617188 0.63
3418
3419 RECORD_TITLE: MZ:334.1393 | RT:121.6 | grpid:450 | file:1
3420 MS$FOCUSED_ION: PRECURSOR_M/Z 334.139282226562
3421 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
3422 XCMS groupid (grpid): 450
3423 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
3424 PK$NUM_PEAK: 30
3425 PK$PEAK: m/z int. rel.int.
3426 102.055374145508 34924.125 6.12
3427 115.054656982422 6235.50390625 1.09
3428 117.057525634766 7535.74072265625 1.32
3429 117.070014953613 3981.421875 0.7
3430 118.06526184082 3313.49340820312 0.58
3431 130.050109863281 5298.71533203125 0.93
3432 130.065170288086 154406.5 27.04
3433 132.08088684082 241756.265625 42.34
3434 132.654556274414 3404.462890625 0.6
3435 142.065338134766 21583.1640625 3.78
3436 144.080795288086 226135.8125 39.61
3437 146.03205871582 3363.439453125 0.59
3438 148.061050415039 5300.45068359375 0.93
3439 159.091644287109 570973.625 100
3440 160.075546264648 34526.1875 6.05
3441 170.059982299805 211147.203125 36.98
3442 172.07551574707 4901.2236328125 0.86
3443 182.887130737305 3075.35620117188 0.54
3444 185.055389404297 3717.88793945312 0.65
3445 187.143936157227 3376.67846679688 0.59
3446 188.070907592773 6617.0166015625 1.16
3447 194.829803466797 3063.95654296875 0.54
3448 200.221343994141 3180.76538085938 0.56
3449 271.107147216797 3924.17333984375 0.69
3450 290.107299804688 6318.23876953125 1.11
3451 292.225799560547 2910.02954101562 0.51
3452 299.102294921875 15727.2548828125 2.75
3453 317.113159179688 89027.9609375 15.59
3454 326.211242675781 3113.96240234375 0.55
3455 347.064605712891 3606.46557617188 0.63
3456
3457 RECORD_TITLE: MZ:335.0734 | RT:37.1 | grpid:451 | file:1
3458 MS$FOCUSED_ION: PRECURSOR_M/Z 335.073364257812
3459 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878
3460 XCMS groupid (grpid): 451
3461 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
3462 PK$NUM_PEAK: 23
3463 PK$PEAK: m/z int. rel.int.
3464 109.028854370117 77211.3671875 100
3465 112.417579650879 2861.51879882812 3.71
3466 116.994819641113 14928.2919921875 19.33
3467 120.833572387695 2670.53662109375 3.46
3468 124.93717956543 4491.90380859375 5.82
3469 127.038955688477 18605.169921875 24.1
3470 140.010711669922 17025.10546875 22.05
3471 142.948211669922 6705.46044921875 8.68
3472 145.049789428711 6557.4921875 8.49
3473 162.45671081543 3080.2978515625 3.99
3474 163.060287475586 22311.455078125 28.9
3475 164.930374145508 42782.25390625 55.41
3476 173.020812988281 63736.734375 82.55
3477 178.944793701172 22036.150390625 28.54
3478 215.009567260742 14709.431640625 19.05
3479 218.967132568359 51529.28515625 66.74
3480 236.957992553711 29484.544921875 38.19
3481 244.980163574219 4468.62158203125 5.79
3482 261.036590576172 47865.4765625 61.99
3483 273.154998779297 3246.16064453125 4.2
3484 276.924835205078 5296.65771484375 6.86
3485 316.950531005859 7445.36279296875 9.64
3486 335.071899414062 3603.01391601562 4.67
3487
3488 RECORD_TITLE: MZ:335.0734 | RT:37.1 | grpid:451 | file:1
3489 MS$FOCUSED_ION: PRECURSOR_M/Z 335.073364257812
3490 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878
3491 XCMS groupid (grpid): 451
3492 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
3493 PK$NUM_PEAK: 23
3494 PK$PEAK: m/z int. rel.int.
3495 109.028854370117 77211.3671875 100
3496 112.417579650879 2861.51879882812 3.71
3497 116.994819641113 14928.2919921875 19.33
3498 120.833572387695 2670.53662109375 3.46
3499 124.93717956543 4491.90380859375 5.82
3500 127.038955688477 18605.169921875 24.1
3501 140.010711669922 17025.10546875 22.05
3502 142.948211669922 6705.46044921875 8.68
3503 145.049789428711 6557.4921875 8.49
3504 162.45671081543 3080.2978515625 3.99
3505 163.060287475586 22311.455078125 28.9
3506 164.930374145508 42782.25390625 55.41
3507 173.020812988281 63736.734375 82.55
3508 178.944793701172 22036.150390625 28.54
3509 215.009567260742 14709.431640625 19.05
3510 218.967132568359 51529.28515625 66.74
3511 236.957992553711 29484.544921875 38.19
3512 244.980163574219 4468.62158203125 5.79
3513 261.036590576172 47865.4765625 61.99
3514 273.154998779297 3246.16064453125 4.2
3515 276.924835205078 5296.65771484375 6.86
3516 316.950531005859 7445.36279296875 9.64
3517 335.071899414062 3603.01391601562 4.67
3518
3519 RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2
3520 MS$FOCUSED_ION: PRECURSOR_M/Z 347.192016601562
3521 AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304
3522 XCMS groupid (grpid): 479
3523 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
3524 PK$NUM_PEAK: 51
3525 PK$PEAK: m/z int. rel.int.
3526 101.071464538574 86710.421875 15.64
3527 102.055419921875 16750.51171875 3.02
3528 106.050262451172 326808.28125 58.94
3529 110.024299621582 4180.4189453125 0.75
3530 111.054672241211 4446.888671875 0.8
3531 112.03987121582 15317.3837890625 2.76
3532 113.071136474609 5033.79931640625 0.91
3533 113.107872009277 7782.1552734375 1.4
3534 119.027214050293 5185.5869140625 0.94
3535 120.065795898438 47101.57421875 8.49
3536 124.076080322266 8508.0908203125 1.53
3537 124.112075805664 3781.13989257812 0.68
3538 129.065963745117 336905.34375 60.76
3539 130.049957275391 153014.78125 27.6
3540 133.06120300293 4344.95849609375 0.78
3541 136.039505004883 41360.9375 7.46
3542 136.061737060547 77739.6875 14.02
3543 138.090881347656 25728.29296875 4.64
3544 141.066192626953 19321.017578125 3.48
3545 141.10237121582 25214.966796875 4.55
3546 152.106796264648 44305.04296875 7.99
3547 154.049896240234 38068.2109375 6.87
3548 155.117980957031 19165.912109375 3.46
3549 157.060729980469 32097.42578125 5.79
3550 169.133544921875 71929.4453125 12.97
3551 171.075973510742 31011.087890625 5.59
3552 173.128509521484 4554.48291015625 0.82
3553 175.070938110352 34309.6171875 6.19
3554 182.044403076172 6395.119140625 1.15
3555 183.112976074219 83536.6484375 15.07
3556 196.144378662109 554486.625 100
3557 197.128356933594 462486.3125 83.41
3558 199.071243286133 54419.57421875 9.81
3559 200.055435180664 47453.04296875 8.56
3560 200.139434814453 25883.7109375 4.67
3561 201.124267578125 5971.03466796875 1.08
3562 211.107833862305 49542.984375 8.93
3563 214.154830932617 220224.4375 39.72
3564 216.097778320312 174523.84375 31.47
3565 217.081726074219 241583.046875 43.57
3566 219.135192871094 7421.40869140625 1.34
3567 224.13932800293 100327.328125 18.09
3568 225.122940063477 34235.1484375 6.17
3569 228.133651733398 48658.98046875 8.78
3570 234.107971191406 83230.9140625 15.01
3571 242.149429321289 16705.0546875 3.01
3572 243.133178710938 7099.02587890625 1.28
3573 311.170501708984 15094.2666015625 2.72
3574 312.156188964844 22827.654296875 4.12
3575 329.181121826172 67683.03125 12.21
3576 330.1669921875 13961.8564453125 2.52
3577
3578 RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2
3579 MS$FOCUSED_ION: PRECURSOR_M/Z 347.192016601562
3580 AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304
3581 XCMS groupid (grpid): 479
3582 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
3583 PK$NUM_PEAK: 51
3584 PK$PEAK: m/z int. rel.int.
3585 101.071464538574 86710.421875 15.64
3586 102.055419921875 16750.51171875 3.02
3587 106.050262451172 326808.28125 58.94
3588 110.024299621582 4180.4189453125 0.75
3589 111.054672241211 4446.888671875 0.8
3590 112.03987121582 15317.3837890625 2.76
3591 113.071136474609 5033.79931640625 0.91
3592 113.107872009277 7782.1552734375 1.4
3593 119.027214050293 5185.5869140625 0.94
3594 120.065795898438 47101.57421875 8.49
3595 124.076080322266 8508.0908203125 1.53
3596 124.112075805664 3781.13989257812 0.68
3597 129.065963745117 336905.34375 60.76
3598 130.049957275391 153014.78125 27.6
3599 133.06120300293 4344.95849609375 0.78
3600 136.039505004883 41360.9375 7.46
3601 136.061737060547 77739.6875 14.02
3602 138.090881347656 25728.29296875 4.64
3603 141.066192626953 19321.017578125 3.48
3604 141.10237121582 25214.966796875 4.55
3605 152.106796264648 44305.04296875 7.99
3606 154.049896240234 38068.2109375 6.87
3607 155.117980957031 19165.912109375 3.46
3608 157.060729980469 32097.42578125 5.79
3609 169.133544921875 71929.4453125 12.97
3610 171.075973510742 31011.087890625 5.59
3611 173.128509521484 4554.48291015625 0.82
3612 175.070938110352 34309.6171875 6.19
3613 182.044403076172 6395.119140625 1.15
3614 183.112976074219 83536.6484375 15.07
3615 196.144378662109 554486.625 100
3616 197.128356933594 462486.3125 83.41
3617 199.071243286133 54419.57421875 9.81
3618 200.055435180664 47453.04296875 8.56
3619 200.139434814453 25883.7109375 4.67
3620 201.124267578125 5971.03466796875 1.08
3621 211.107833862305 49542.984375 8.93
3622 214.154830932617 220224.4375 39.72
3623 216.097778320312 174523.84375 31.47
3624 217.081726074219 241583.046875 43.57
3625 219.135192871094 7421.40869140625 1.34
3626 224.13932800293 100327.328125 18.09
3627 225.122940063477 34235.1484375 6.17
3628 228.133651733398 48658.98046875 8.78
3629 234.107971191406 83230.9140625 15.01
3630 242.149429321289 16705.0546875 3.01
3631 243.133178710938 7099.02587890625 1.28
3632 311.170501708984 15094.2666015625 2.72
3633 312.156188964844 22827.654296875 4.12
3634 329.181121826172 67683.03125 12.21
3635 330.1669921875 13961.8564453125 2.52
3636
3637 RECORD_TITLE: MZ:352.0628 | RT:113 | grpid:488 | file:2
3638 MS$FOCUSED_ION: PRECURSOR_M/Z 352.062805175781
3639 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
3640 XCMS groupid (grpid): 488
3641 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
3642 PK$NUM_PEAK: 36
3643 PK$PEAK: m/z int. rel.int.
3644 102.055854797363 3649.76806640625 0.58
3645 105.000877380371 21843.5390625 3.46
3646 105.978240966797 16929.64453125 2.68
3647 114.001205444336 5401.21875 0.86
3648 115.332595825195 2863.03198242188 0.45
3649 117.995635986328 6680.578125 1.06
3650 120.929710388184 3742.619140625 0.59
3651 122.027206420898 630996.9375 100
3652 129.065841674805 5467.37353515625 0.87
3653 130.049880981445 89298.3984375 14.15
3654 133.97380065918 3322.43627929688 0.53
3655 147.075790405273 4942.33642578125 0.78
3656 153.065643310547 21011.271484375 3.33
3657 155.081329345703 15498.724609375 2.46
3658 159.021469116211 4183.79833984375 0.66
3659 166.08576965332 15743.5009765625 2.5
3660 177.983581542969 3330.93481445312 0.53
3661 177.998931884766 94394.7890625 14.96
3662 181.060760498047 15360.033203125 2.43
3663 182.955184936523 3090.01928710938 0.49
3664 185.037857055664 70349.6328125 11.15
3665 186.021575927734 4229.36962890625 0.67
3666 187.98405456543 6168.15185546875 0.98
3667 195.025466918945 167427.5 26.53
3668 196.985687255859 3185.62890625 0.5
3669 199.071365356445 32294.99609375 5.12
3670 200.077560424805 3179.97290039062 0.5
3671 205.993682861328 15178.85546875 2.41
3672 214.438735961914 3650.29370117188 0.58
3673 223.020294189453 87710.484375 13.9
3674 231.043258666992 262361.84375 41.58
3675 255.20866394043 3233.64282226562 0.51
3676 265.029479980469 3436.65844726562 0.54
3677 289.030517578125 27543.3359375 4.37
3678 335.035797119141 7070.41162109375 1.12
3679 352.061828613281 13867.8984375 2.2
3680
3681 RECORD_TITLE: MZ:352.0628 | RT:113 | grpid:488 | file:2
3682 MS$FOCUSED_ION: PRECURSOR_M/Z 352.062805175781
3683 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
3684 XCMS groupid (grpid): 488
3685 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
3686 PK$NUM_PEAK: 36
3687 PK$PEAK: m/z int. rel.int.
3688 102.055854797363 3649.76806640625 0.58
3689 105.000877380371 21843.5390625 3.46
3690 105.978240966797 16929.64453125 2.68
3691 114.001205444336 5401.21875 0.86
3692 115.332595825195 2863.03198242188 0.45
3693 117.995635986328 6680.578125 1.06
3694 120.929710388184 3742.619140625 0.59
3695 122.027206420898 630996.9375 100
3696 129.065841674805 5467.37353515625 0.87
3697 130.049880981445 89298.3984375 14.15
3698 133.97380065918 3322.43627929688 0.53
3699 147.075790405273 4942.33642578125 0.78
3700 153.065643310547 21011.271484375 3.33
3701 155.081329345703 15498.724609375 2.46
3702 159.021469116211 4183.79833984375 0.66
3703 166.08576965332 15743.5009765625 2.5
3704 177.983581542969 3330.93481445312 0.53
3705 177.998931884766 94394.7890625 14.96
3706 181.060760498047 15360.033203125 2.43
3707 182.955184936523 3090.01928710938 0.49
3708 185.037857055664 70349.6328125 11.15
3709 186.021575927734 4229.36962890625 0.67
3710 187.98405456543 6168.15185546875 0.98
3711 195.025466918945 167427.5 26.53
3712 196.985687255859 3185.62890625 0.5
3713 199.071365356445 32294.99609375 5.12
3714 200.077560424805 3179.97290039062 0.5
3715 205.993682861328 15178.85546875 2.41
3716 214.438735961914 3650.29370117188 0.58
3717 223.020294189453 87710.484375 13.9
3718 231.043258666992 262361.84375 41.58
3719 255.20866394043 3233.64282226562 0.51
3720 265.029479980469 3436.65844726562 0.54
3721 289.030517578125 27543.3359375 4.37
3722 335.035797119141 7070.41162109375 1.12
3723 352.061828613281 13867.8984375 2.2
3724
3725 RECORD_TITLE: MZ:361.1388 | RT:70.6 | grpid:513 | file:2
3726 MS$FOCUSED_ION: PRECURSOR_M/Z 361.138793945312
3727 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
3728 XCMS groupid (grpid): 513
3729 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
3730 PK$NUM_PEAK: 85
3731 PK$PEAK: m/z int. rel.int.
3732 100.039588928223 12111.5087890625 4.67
3733 107.049629211426 4299.3486328125 1.66
3734 110.023170471191 3329.40161132812 1.28
3735 113.107704162598 4920.34716796875 1.9
3736 116.034530639648 7970.45849609375 3.07
3737 116.070457458496 3458.05126953125 1.33
3738 116.985847473145 13577.693359375 5.23
3739 119.073257446289 52893.6640625 20.38
3740 130.049957275391 20132.3671875 7.76
3741 133.060897827148 144405.171875 55.65
3742 134.060043334961 17994.07421875 6.93
3743 134.981506347656 5619.01708984375 2.17
3744 135.068466186523 23966.64453125 9.24
3745 138.09162902832 13969.5419921875 5.38
3746 141.102188110352 37979.31640625 14.64
3747 143.118011474609 7567.67626953125 2.92
3748 147.076568603516 19166.4921875 7.39
3749 155.117233276367 6305.6201171875 2.43
3750 156.102005004883 36974.96875 14.25
3751 158.013305664062 4057.98681640625 1.56
3752 165.070190429688 5099.9306640625 1.97
3753 171.112991333008 4143.97216796875 1.6
3754 173.092239379883 15757.16796875 6.07
3755 179.085739135742 7024.31640625 2.71
3756 181.064788818359 5268.21240234375 2.03
3757 181.101837158203 5614.2802734375 2.16
3758 183.080139160156 12282.3447265625 4.73
3759 183.113555908203 29961.744140625 11.55
3760 184.096923828125 12666.150390625 4.88
3761 187.075881958008 4133.361328125 1.59
3762 187.142852783203 3805.51293945312 1.47
3763 188.072265625 11006.3916015625 4.24
3764 189.04345703125 4672.9296875 1.8
3765 191.085342407227 22742.767578125 8.76
3766 194.072357177734 13341.189453125 5.14
3767 195.080490112305 19792.763671875 7.63
3768 201.123229980469 259482.203125 100
3769 207.079467773438 39465.890625 15.21
3770 209.096343994141 56589.96875 21.81
3771 210.067993164062 4406.3505859375 1.7
3772 211.075164794922 20023.044921875 7.72
3773 213.090377807617 18122.58984375 6.98
3774 215.072402954102 3484.60229492188 1.34
3775 219.079452514648 26361.6953125 10.16
3776 221.060852050781 4412.328125 1.7
3777 222.067459106445 3540.63134765625 1.36
3778 223.074951171875 7758.408203125 2.99
3779 224.080169677734 7972.9208984375 3.07
3780 225.090362548828 25800.498046875 9.94
3781 229.083251953125 3768.3662109375 1.45
3782 229.118225097656 12735.6953125 4.91
3783 230.070190429688 5364.15283203125 2.07
3784 235.075057983398 126146.1484375 48.61
3785 237.090667724609 160906.78125 62.01
3786 239.069213867188 14495.7060546875 5.59
3787 240.101486206055 4774.25439453125 1.84
3788 241.085800170898 46825.71484375 18.05
3789 242.118072509766 7847.2568359375 3.02
3790 248.07975769043 6978.37646484375 2.69
3791 248.124008178711 5452.91552734375 2.1
3792 252.101409912109 75927.4921875 29.26
3793 253.086029052734 26955.53515625 10.39
3794 254.117233276367 172187.140625 66.36
3795 256.095886230469 16094.89453125 6.2
3796 256.129821777344 3579.3505859375 1.38
3797 257.084869384766 6229.66748046875 2.4
3798 263.070037841797 17579.080078125 6.77
3799 265.084991455078 22661.712890625 8.73
3800 269.128082275391 117529.4765625 45.29
3801 270.111968994141 75451.5546875 29.08
3802 271.095458984375 6631.2734375 2.56
3803 280.097412109375 8217.4287109375 3.17
3804 281.081176757812 37312.8984375 14.38
3805 281.109832763672 5784.72265625 2.23
3806 283.096374511719 65701.3984375 25.32
3807 298.107055664062 90345.890625 34.82
3808 299.091491699219 8044.08203125 3.1
3809 300.122497558594 13494.9658203125 5.2
3810 315.133636474609 233480.109375 89.98
3811 316.117401123047 35712.87890625 13.76
3812 319.153411865234 5623.4189453125 2.17
3813 327.087799072266 5716.10888671875 2.2
3814 343.513671875 4175.29833984375 1.61
3815 344.113220214844 18831.517578125 7.26
3816 361.139190673828 34313.515625 13.22
3817
3818 RECORD_TITLE: MZ:361.1388 | RT:70.6 | grpid:513 | file:2
3819 MS$FOCUSED_ION: PRECURSOR_M/Z 361.138793945312
3820 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
3821 XCMS groupid (grpid): 513
3822 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
3823 PK$NUM_PEAK: 85
3824 PK$PEAK: m/z int. rel.int.
3825 100.039588928223 12111.5087890625 4.67
3826 107.049629211426 4299.3486328125 1.66
3827 110.023170471191 3329.40161132812 1.28
3828 113.107704162598 4920.34716796875 1.9
3829 116.034530639648 7970.45849609375 3.07
3830 116.070457458496 3458.05126953125 1.33
3831 116.985847473145 13577.693359375 5.23
3832 119.073257446289 52893.6640625 20.38
3833 130.049957275391 20132.3671875 7.76
3834 133.060897827148 144405.171875 55.65
3835 134.060043334961 17994.07421875 6.93
3836 134.981506347656 5619.01708984375 2.17
3837 135.068466186523 23966.64453125 9.24
3838 138.09162902832 13969.5419921875 5.38
3839 141.102188110352 37979.31640625 14.64
3840 143.118011474609 7567.67626953125 2.92
3841 147.076568603516 19166.4921875 7.39
3842 155.117233276367 6305.6201171875 2.43
3843 156.102005004883 36974.96875 14.25
3844 158.013305664062 4057.98681640625 1.56
3845 165.070190429688 5099.9306640625 1.97
3846 171.112991333008 4143.97216796875 1.6
3847 173.092239379883 15757.16796875 6.07
3848 179.085739135742 7024.31640625 2.71
3849 181.064788818359 5268.21240234375 2.03
3850 181.101837158203 5614.2802734375 2.16
3851 183.080139160156 12282.3447265625 4.73
3852 183.113555908203 29961.744140625 11.55
3853 184.096923828125 12666.150390625 4.88
3854 187.075881958008 4133.361328125 1.59
3855 187.142852783203 3805.51293945312 1.47
3856 188.072265625 11006.3916015625 4.24
3857 189.04345703125 4672.9296875 1.8
3858 191.085342407227 22742.767578125 8.76
3859 194.072357177734 13341.189453125 5.14
3860 195.080490112305 19792.763671875 7.63
3861 201.123229980469 259482.203125 100
3862 207.079467773438 39465.890625 15.21
3863 209.096343994141 56589.96875 21.81
3864 210.067993164062 4406.3505859375 1.7
3865 211.075164794922 20023.044921875 7.72
3866 213.090377807617 18122.58984375 6.98
3867 215.072402954102 3484.60229492188 1.34
3868 219.079452514648 26361.6953125 10.16
3869 221.060852050781 4412.328125 1.7
3870 222.067459106445 3540.63134765625 1.36
3871 223.074951171875 7758.408203125 2.99
3872 224.080169677734 7972.9208984375 3.07
3873 225.090362548828 25800.498046875 9.94
3874 229.083251953125 3768.3662109375 1.45
3875 229.118225097656 12735.6953125 4.91
3876 230.070190429688 5364.15283203125 2.07
3877 235.075057983398 126146.1484375 48.61
3878 237.090667724609 160906.78125 62.01
3879 239.069213867188 14495.7060546875 5.59
3880 240.101486206055 4774.25439453125 1.84
3881 241.085800170898 46825.71484375 18.05
3882 242.118072509766 7847.2568359375 3.02
3883 248.07975769043 6978.37646484375 2.69
3884 248.124008178711 5452.91552734375 2.1
3885 252.101409912109 75927.4921875 29.26
3886 253.086029052734 26955.53515625 10.39
3887 254.117233276367 172187.140625 66.36
3888 256.095886230469 16094.89453125 6.2
3889 256.129821777344 3579.3505859375 1.38
3890 257.084869384766 6229.66748046875 2.4
3891 263.070037841797 17579.080078125 6.77
3892 265.084991455078 22661.712890625 8.73
3893 269.128082275391 117529.4765625 45.29
3894 270.111968994141 75451.5546875 29.08
3895 271.095458984375 6631.2734375 2.56
3896 280.097412109375 8217.4287109375 3.17
3897 281.081176757812 37312.8984375 14.38
3898 281.109832763672 5784.72265625 2.23
3899 283.096374511719 65701.3984375 25.32
3900 298.107055664062 90345.890625 34.82
3901 299.091491699219 8044.08203125 3.1
3902 300.122497558594 13494.9658203125 5.2
3903 315.133636474609 233480.109375 89.98
3904 316.117401123047 35712.87890625 13.76
3905 319.153411865234 5623.4189453125 2.17
3906 327.087799072266 5716.10888671875 2.2
3907 343.513671875 4175.29833984375 1.61
3908 344.113220214844 18831.517578125 7.26
3909 361.139190673828 34313.515625 13.22
3910
3911 RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:1
3912 MS$FOCUSED_ION: PRECURSOR_M/Z 362.191528320312
3913 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
3914 XCMS groupid (grpid): 515
3915 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
3916 PK$NUM_PEAK: 22
3917 PK$PEAK: m/z int. rel.int.
3918 101.071388244629 21639.20703125 9.06
3919 102.055397033691 133039.03125 55.68
3920 116.071235656738 6828.22705078125 2.86
3921 120.065765380859 130987.234375 54.82
3922 130.049713134766 31560.658203125 13.21
3923 140.070526123047 15615.0712890625 6.53
3924 142.122497558594 13916.052734375 5.82
3925 143.118209838867 4314.509765625 1.81
3926 148.060516357422 5441.0029296875 2.28
3927 152.107116699219 3751.466796875 1.57
3928 170.118240356445 7807.0615234375 3.27
3929 185.091690063477 8135.95751953125 3.4
3930 187.144073486328 89444.8828125 37.43
3931 197.12907409668 16842.912109375 7.05
3932 213.086547851562 81395.3359375 34.06
3933 215.138931274414 238945.421875 100
3934 231.097518920898 133114.140625 55.71
3935 231.119110107422 6252.3779296875 2.62
3936 231.143371582031 3239.9208984375 1.36
3937 242.328903198242 3181.13891601562 1.33
3938 243.133941650391 51009.54296875 21.35
3939 249.107604980469 10863.931640625 4.55
3940
3941 RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:1
3942 MS$FOCUSED_ION: PRECURSOR_M/Z 362.191528320312
3943 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
3944 XCMS groupid (grpid): 515
3945 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
3946 PK$NUM_PEAK: 22
3947 PK$PEAK: m/z int. rel.int.
3948 101.071388244629 21639.20703125 9.06
3949 102.055397033691 133039.03125 55.68
3950 116.071235656738 6828.22705078125 2.86
3951 120.065765380859 130987.234375 54.82
3952 130.049713134766 31560.658203125 13.21
3953 140.070526123047 15615.0712890625 6.53
3954 142.122497558594 13916.052734375 5.82
3955 143.118209838867 4314.509765625 1.81
3956 148.060516357422 5441.0029296875 2.28
3957 152.107116699219 3751.466796875 1.57
3958 170.118240356445 7807.0615234375 3.27
3959 185.091690063477 8135.95751953125 3.4
3960 187.144073486328 89444.8828125 37.43
3961 197.12907409668 16842.912109375 7.05
3962 213.086547851562 81395.3359375 34.06
3963 215.138931274414 238945.421875 100
3964 231.097518920898 133114.140625 55.71
3965 231.119110107422 6252.3779296875 2.62
3966 231.143371582031 3239.9208984375 1.36
3967 242.328903198242 3181.13891601562 1.33
3968 243.133941650391 51009.54296875 21.35
3969 249.107604980469 10863.931640625 4.55
3970
3971 RECORD_TITLE: MZ:363.1544 | RT:69.7 | grpid:518 | file:1
3972 MS$FOCUSED_ION: PRECURSOR_M/Z 363.154388427734
3973 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
3974 XCMS groupid (grpid): 518
3975 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
3976 PK$NUM_PEAK: 16
3977 PK$PEAK: m/z int. rel.int.
3978 100.313407897949 6955.587890625 2.46
3979 103.620452880859 5906.43359375 2.09
3980 119.049507141113 64195.64453125 22.75
3981 120.495223999023 7355.00341796875 2.61
3982 123.044242858887 108771.984375 38.55
3983 124.589881896973 6751.685546875 2.39
3984 136.07568359375 282181.375 100
3985 147.044326782227 42011.515625 14.89
3986 152.85009765625 7171.017578125 2.54
3987 165.054473876953 226403.40625 80.23
3988 182.081146240234 131745.671875 46.69
3989 215.139312744141 8024.45361328125 2.84
3990 216.112915039062 12873.7197265625 4.56
3991 216.143112182617 8893.7724609375 3.15
3992 351.907806396484 7833.08203125 2.78
3993 362.615264892578 7317.9599609375 2.59
3994
3995 RECORD_TITLE: MZ:363.1544 | RT:69.7 | grpid:518 | file:1
3996 MS$FOCUSED_ION: PRECURSOR_M/Z 363.154388427734
3997 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
3998 XCMS groupid (grpid): 518
3999 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
4000 PK$NUM_PEAK: 16
4001 PK$PEAK: m/z int. rel.int.
4002 100.313407897949 6955.587890625 2.46
4003 103.620452880859 5906.43359375 2.09
4004 119.049507141113 64195.64453125 22.75
4005 120.495223999023 7355.00341796875 2.61
4006 123.044242858887 108771.984375 38.55
4007 124.589881896973 6751.685546875 2.39
4008 136.07568359375 282181.375 100
4009 147.044326782227 42011.515625 14.89
4010 152.85009765625 7171.017578125 2.54
4011 165.054473876953 226403.40625 80.23
4012 182.081146240234 131745.671875 46.69
4013 215.139312744141 8024.45361328125 2.84
4014 216.112915039062 12873.7197265625 4.56
4015 216.143112182617 8893.7724609375 3.15
4016 351.907806396484 7833.08203125 2.78
4017 362.615264892578 7317.9599609375 2.59
4018
4019 RECORD_TITLE: MZ:369.1532 | RT:118.6 | grpid:537 | file:2
4020 MS$FOCUSED_ION: PRECURSOR_M/Z 369.153167724609
4021 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076
4022 XCMS groupid (grpid): 537
4023 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
4024 PK$NUM_PEAK: 5
4025 PK$PEAK: m/z int. rel.int.
4026 113.532424926758 3462.68896484375 100
4027 117.139762878418 3111.56518554688 89.86
4028 141.411041259766 2775.10424804688 80.14
4029 159.579620361328 2853.40112304688 82.4
4030 165.934677124023 2729.99926757812 78.84
4031
4032 RECORD_TITLE: MZ:369.1532 | RT:118.6 | grpid:537 | file:2
4033 MS$FOCUSED_ION: PRECURSOR_M/Z 369.153167724609
4034 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076
4035 XCMS groupid (grpid): 537
4036 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
4037 PK$NUM_PEAK: 5
4038 PK$PEAK: m/z int. rel.int.
4039 113.532424926758 3462.68896484375 100
4040 117.139762878418 3111.56518554688 89.86
4041 141.411041259766 2775.10424804688 80.14
4042 159.579620361328 2853.40112304688 82.4
4043 165.934677124023 2729.99926757812 78.84
4044
4045 RECORD_TITLE: MZ:375.187 | RT:51.4 | grpid:551 | file:1
4046 MS$FOCUSED_ION: PRECURSOR_M/Z 375.186950683594
4047 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
4048 XCMS groupid (grpid): 551
4049 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
4050 PK$NUM_PEAK: 50
4051 PK$PEAK: m/z int. rel.int.
4052 100.076095581055 4223.64794921875 4.36
4053 101.071472167969 21753.130859375 22.46
4054 102.05534362793 50440.78515625 52.09
4055 104.107398986816 47196.265625 48.74
4056 110.071533203125 4443.50634765625 4.59
4057 114.220054626465 3213.68969726562 3.32
4058 116.03475189209 3196.67041015625 3.3
4059 117.10285949707 6121.96826171875 6.32
4060 118.086524963379 16217.6533203125 16.75
4061 125.000282287598 4368.8046875 4.51
4062 129.066009521484 18012.0546875 18.6
4063 130.04997253418 96838.703125 100
4064 131.118087768555 30397.408203125 31.39
4065 133.060836791992 42877.125 44.28
4066 134.044967651367 25365.65625 26.19
4067 136.039611816406 6515.16064453125 6.73
4068 138.091369628906 3963.455078125 4.09
4069 143.117660522461 5864.55029296875 6.06
4070 147.076461791992 83375.03125 86.1
4071 148.060440063477 4635.51611328125 4.79
4072 155.119430541992 3334.48291015625 3.44
4073 164.034393310547 3762.45971679688 3.89
4074 164.381927490234 3705.5849609375 3.83
4075 166.0859375 4228.22705078125 4.37
4076 181.061477661133 14544.5859375 15.02
4077 182.04411315918 6492.74072265625 6.7
4078 183.112747192383 29747.037109375 30.72
4079 185.055297851562 24151.201171875 24.94
4080 198.331970214844 3221.4560546875 3.33
4081 199.071716308594 14453.8740234375 14.93
4082 200.139236450195 3833.708984375 3.96
4083 201.123031616211 18128.90625 18.72
4084 203.066314697266 4801.16162109375 4.96
4085 208.095642089844 3760.8115234375 3.88
4086 211.107971191406 7991.84423828125 8.25
4087 212.102645874023 5930.95654296875 6.12
4088 215.139282226562 55490.32421875 57.3
4089 226.081939697266 4692.2080078125 4.85
4090 227.065521240234 37410.06640625 38.63
4091 228.050659179688 14183.55078125 14.65
4092 228.134399414062 6825.44970703125 7.05
4093 229.118469238281 7639.3603515625 7.89
4094 243.133636474609 7807.06982421875 8.06
4095 244.092803955078 65509.8125 67.65
4096 245.076950073242 60033.27734375 61.99
4097 258.109161376953 24368.775390625 25.16
4098 262.103668212891 46524.4375 48.04
4099 272.436157226562 3337.22216796875 3.45
4100 370.075561523438 3940.17626953125 4.07
4101 375.224273681641 4388.0234375 4.53
4102
4103 RECORD_TITLE: MZ:375.187 | RT:51.4 | grpid:551 | file:1
4104 MS$FOCUSED_ION: PRECURSOR_M/Z 375.186950683594
4105 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
4106 XCMS groupid (grpid): 551
4107 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
4108 PK$NUM_PEAK: 50
4109 PK$PEAK: m/z int. rel.int.
4110 100.076095581055 4223.64794921875 4.36
4111 101.071472167969 21753.130859375 22.46
4112 102.05534362793 50440.78515625 52.09
4113 104.107398986816 47196.265625 48.74
4114 110.071533203125 4443.50634765625 4.59
4115 114.220054626465 3213.68969726562 3.32
4116 116.03475189209 3196.67041015625 3.3
4117 117.10285949707 6121.96826171875 6.32
4118 118.086524963379 16217.6533203125 16.75
4119 125.000282287598 4368.8046875 4.51
4120 129.066009521484 18012.0546875 18.6
4121 130.04997253418 96838.703125 100
4122 131.118087768555 30397.408203125 31.39
4123 133.060836791992 42877.125 44.28
4124 134.044967651367 25365.65625 26.19
4125 136.039611816406 6515.16064453125 6.73
4126 138.091369628906 3963.455078125 4.09
4127 143.117660522461 5864.55029296875 6.06
4128 147.076461791992 83375.03125 86.1
4129 148.060440063477 4635.51611328125 4.79
4130 155.119430541992 3334.48291015625 3.44
4131 164.034393310547 3762.45971679688 3.89
4132 164.381927490234 3705.5849609375 3.83
4133 166.0859375 4228.22705078125 4.37
4134 181.061477661133 14544.5859375 15.02
4135 182.04411315918 6492.74072265625 6.7
4136 183.112747192383 29747.037109375 30.72
4137 185.055297851562 24151.201171875 24.94
4138 198.331970214844 3221.4560546875 3.33
4139 199.071716308594 14453.8740234375 14.93
4140 200.139236450195 3833.708984375 3.96
4141 201.123031616211 18128.90625 18.72
4142 203.066314697266 4801.16162109375 4.96
4143 208.095642089844 3760.8115234375 3.88
4144 211.107971191406 7991.84423828125 8.25
4145 212.102645874023 5930.95654296875 6.12
4146 215.139282226562 55490.32421875 57.3
4147 226.081939697266 4692.2080078125 4.85
4148 227.065521240234 37410.06640625 38.63
4149 228.050659179688 14183.55078125 14.65
4150 228.134399414062 6825.44970703125 7.05
4151 229.118469238281 7639.3603515625 7.89
4152 243.133636474609 7807.06982421875 8.06
4153 244.092803955078 65509.8125 67.65
4154 245.076950073242 60033.27734375 61.99
4155 258.109161376953 24368.775390625 25.16
4156 262.103668212891 46524.4375 48.04
4157 272.436157226562 3337.22216796875 3.45
4158 370.075561523438 3940.17626953125 4.07
4159 375.224273681641 4388.0234375 4.53
4160
4161 RECORD_TITLE: MZ:394.1604 | RT:112 | grpid:596 | file:1
4162 MS$FOCUSED_ION: PRECURSOR_M/Z 394.160400390625
4163 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
4164 XCMS groupid (grpid): 596
4165 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
4166 PK$NUM_PEAK: 17
4167 PK$PEAK: m/z int. rel.int.
4168 102.766708374023 3929.609375 7.41
4169 117.806762695312 3366.19604492188 6.35
4170 118.686012268066 3622.3388671875 6.83
4171 123.743171691895 3217.89379882812 6.07
4172 125.071006774902 5570.35595703125 10.5
4173 128.317962646484 2899.56469726562 5.47
4174 136.075881958008 20010.845703125 37.73
4175 155.045272827148 3647.17114257812 6.88
4176 165.054244995117 5754.60986328125 10.85
4177 167.081008911133 6179.26220703125 11.65
4178 175.066543579102 3524.22631835938 6.64
4179 185.092147827148 53042.44140625 100
4180 196.061447143555 4606.38916015625 8.68
4181 213.08674621582 5382.7021484375 10.15
4182 279.134704589844 22566.8359375 42.54
4183 317.111999511719 7535.61669921875 14.21
4184 359.123138427734 5193.3125 9.79
4185
4186 RECORD_TITLE: MZ:394.1604 | RT:112 | grpid:596 | file:1
4187 MS$FOCUSED_ION: PRECURSOR_M/Z 394.160400390625
4188 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
4189 XCMS groupid (grpid): 596
4190 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
4191 PK$NUM_PEAK: 17
4192 PK$PEAK: m/z int. rel.int.
4193 102.766708374023 3929.609375 7.41
4194 117.806762695312 3366.19604492188 6.35
4195 118.686012268066 3622.3388671875 6.83
4196 123.743171691895 3217.89379882812 6.07
4197 125.071006774902 5570.35595703125 10.5
4198 128.317962646484 2899.56469726562 5.47
4199 136.075881958008 20010.845703125 37.73
4200 155.045272827148 3647.17114257812 6.88
4201 165.054244995117 5754.60986328125 10.85
4202 167.081008911133 6179.26220703125 11.65
4203 175.066543579102 3524.22631835938 6.64
4204 185.092147827148 53042.44140625 100
4205 196.061447143555 4606.38916015625 8.68
4206 213.08674621582 5382.7021484375 10.15
4207 279.134704589844 22566.8359375 42.54
4208 317.111999511719 7535.61669921875 14.21
4209 359.123138427734 5193.3125 9.79
4210
4211 RECORD_TITLE: MZ:401.0603 | RT:34 | grpid:612 | file:1
4212 MS$FOCUSED_ION: PRECURSOR_M/Z 401.060302734375
4213 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
4214 XCMS groupid (grpid): 612
4215 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
4216 PK$NUM_PEAK: 21
4217 PK$PEAK: m/z int. rel.int.
4218 116.995132446289 136892.984375 1.66
4219 124.999984741211 42946.36328125 0.52
4220 136.999877929688 238328.71875 2.89
4221 140.010681152344 93211.8828125 1.13
4222 140.528503417969 8499.00390625 0.1
4223 155.010330200195 8256080.5 100
4224 173.020904541016 679665.5625 8.23
4225 173.036026000977 18195.396484375 0.22
4226 178.950942993164 31425.779296875 0.38
4227 196.037170410156 44366.0078125 0.54
4228 201.402801513672 7493.45556640625 0.09
4229 211.03645324707 526844.25 6.38
4230 213.640502929688 9425.62890625 0.11
4231 216.965560913086 144223.203125 1.75
4232 229.04704284668 521291.78125 6.31
4233 234.9765625 620313.9375 7.51
4234 247.057693481445 135150.9375 1.64
4235 291.002990722656 192032.71875 2.33
4236 309.012908935547 35465.66796875 0.43
4237 311.400085449219 10430.2568359375 0.13
4238 376.881713867188 8704.376953125 0.11
4239
4240 RECORD_TITLE: MZ:401.0603 | RT:34 | grpid:612 | file:1
4241 MS$FOCUSED_ION: PRECURSOR_M/Z 401.060302734375
4242 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
4243 XCMS groupid (grpid): 612
4244 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
4245 PK$NUM_PEAK: 21
4246 PK$PEAK: m/z int. rel.int.
4247 116.995132446289 136892.984375 1.66
4248 124.999984741211 42946.36328125 0.52
4249 136.999877929688 238328.71875 2.89
4250 140.010681152344 93211.8828125 1.13
4251 140.528503417969 8499.00390625 0.1
4252 155.010330200195 8256080.5 100
4253 173.020904541016 679665.5625 8.23
4254 173.036026000977 18195.396484375 0.22
4255 178.950942993164 31425.779296875 0.38
4256 196.037170410156 44366.0078125 0.54
4257 201.402801513672 7493.45556640625 0.09
4258 211.03645324707 526844.25 6.38
4259 213.640502929688 9425.62890625 0.11
4260 216.965560913086 144223.203125 1.75
4261 229.04704284668 521291.78125 6.31
4262 234.9765625 620313.9375 7.51
4263 247.057693481445 135150.9375 1.64
4264 291.002990722656 192032.71875 2.33
4265 309.012908935547 35465.66796875 0.43
4266 311.400085449219 10430.2568359375 0.13
4267 376.881713867188 8704.376953125 0.11
4268
4269 RECORD_TITLE: MZ:404.1418 | RT:126.4 | grpid:618 | file:2
4270 MS$FOCUSED_ION: PRECURSOR_M/Z 404.141845703125
4271 AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198
4272 XCMS groupid (grpid): 618
4273 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
4274 PK$NUM_PEAK: 6
4275 PK$PEAK: m/z int. rel.int.
4276 136.061737060547 186923.140625 67.72
4277 137.045791625977 276035.78125 100
4278 149.350723266602 2960.25122070312 1.07
4279 155.559341430664 3138.55590820312 1.14
4280 207.745498657227 2866.4462890625 1.04
4281 305.455352783203 3670.34033203125 1.33
4282
4283 RECORD_TITLE: MZ:404.1418 | RT:126.4 | grpid:618 | file:2
4284 MS$FOCUSED_ION: PRECURSOR_M/Z 404.141845703125
4285 AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198
4286 XCMS groupid (grpid): 618
4287 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
4288 PK$NUM_PEAK: 6
4289 PK$PEAK: m/z int. rel.int.
4290 136.061737060547 186923.140625 67.72
4291 137.045791625977 276035.78125 100
4292 149.350723266602 2960.25122070312 1.07
4293 155.559341430664 3138.55590820312 1.14
4294 207.745498657227 2866.4462890625 1.04
4295 305.455352783203 3670.34033203125 1.33
4296
4297 RECORD_TITLE: MZ:407.2017 | RT:72.2 | grpid:625 | file:2
4298 MS$FOCUSED_ION: PRECURSOR_M/Z 407.20166015625
4299 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
4300 XCMS groupid (grpid): 625
4301 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
4302 PK$NUM_PEAK: 31
4303 PK$PEAK: m/z int. rel.int.
4304 102.055419921875 29241.109375 5.9
4305 104.053215026855 36839.7578125 7.44
4306 109.02864074707 18452.52734375 3.72
4307 111.270988464355 3561.50805664062 0.72
4308 116.052536010742 3233.939453125 0.65
4309 116.070777893066 13699.947265625 2.77
4310 126.055152893066 96099.703125 19.4
4311 127.451728820801 3604.42553710938 0.73
4312 130.050262451172 4331.92431640625 0.87
4313 132.102096557617 40127.29296875 8.1
4314 138.054977416992 495429.3125 100
4315 143.08235168457 5169.75390625 1.04
4316 144.0654296875 110722.25 22.35
4317 144.076126098633 5807.7001953125 1.17
4318 159.075912475586 12614.484375 2.55
4319 161.074722290039 4780.4208984375 0.96
4320 163.027908325195 3617.16259765625 0.73
4321 168.065414428711 104829.1171875 21.16
4322 171.076583862305 7918.15283203125 1.6
4323 173.12809753418 6250.19384765625 1.26
4324 179.168167114258 3541.37573242188 0.71
4325 186.075805664062 92374.96875 18.65
4326 187.071105957031 19836.36328125 4
4327 189.06901550293 20552.5390625 4.15
4328 189.086181640625 6041.65234375 1.22
4329 201.086990356445 23055.71875 4.65
4330 270.140502929688 3485.42749023438 0.7
4331 276.108459472656 36373.86328125 7.34
4332 293.534423828125 3759.82836914062 0.76
4333 302.942840576172 3783.8955078125 0.76
4334 344.885498046875 3337.09936523438 0.67
4335
4336 RECORD_TITLE: MZ:407.2017 | RT:72.2 | grpid:625 | file:2
4337 MS$FOCUSED_ION: PRECURSOR_M/Z 407.20166015625
4338 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
4339 XCMS groupid (grpid): 625
4340 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
4341 PK$NUM_PEAK: 31
4342 PK$PEAK: m/z int. rel.int.
4343 102.055419921875 29241.109375 5.9
4344 104.053215026855 36839.7578125 7.44
4345 109.02864074707 18452.52734375 3.72
4346 111.270988464355 3561.50805664062 0.72
4347 116.052536010742 3233.939453125 0.65
4348 116.070777893066 13699.947265625 2.77
4349 126.055152893066 96099.703125 19.4
4350 127.451728820801 3604.42553710938 0.73
4351 130.050262451172 4331.92431640625 0.87
4352 132.102096557617 40127.29296875 8.1
4353 138.054977416992 495429.3125 100
4354 143.08235168457 5169.75390625 1.04
4355 144.0654296875 110722.25 22.35
4356 144.076126098633 5807.7001953125 1.17
4357 159.075912475586 12614.484375 2.55
4358 161.074722290039 4780.4208984375 0.96
4359 163.027908325195 3617.16259765625 0.73
4360 168.065414428711 104829.1171875 21.16
4361 171.076583862305 7918.15283203125 1.6
4362 173.12809753418 6250.19384765625 1.26
4363 179.168167114258 3541.37573242188 0.71
4364 186.075805664062 92374.96875 18.65
4365 187.071105957031 19836.36328125 4
4366 189.06901550293 20552.5390625 4.15
4367 189.086181640625 6041.65234375 1.22
4368 201.086990356445 23055.71875 4.65
4369 270.140502929688 3485.42749023438 0.7
4370 276.108459472656 36373.86328125 7.34
4371 293.534423828125 3759.82836914062 0.76
4372 302.942840576172 3783.8955078125 0.76
4373 344.885498046875 3337.09936523438 0.67
4374
4375 RECORD_TITLE: MZ:414.2344 | RT:113.6 | grpid:641 | file:1
4376 MS$FOCUSED_ION: PRECURSOR_M/Z 414.234375
4377 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
4378 XCMS groupid (grpid): 641
4379 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
4380 PK$NUM_PEAK: 11
4381 PK$PEAK: m/z int. rel.int.
4382 101.072120666504 3460.662109375 2.89
4383 130.050003051758 23700.412109375 19.76
4384 143.118316650391 6467.0634765625 5.39
4385 147.076400756836 57435.73046875 47.89
4386 171.114654541016 3607.89379882812 3.01
4387 187.107620239258 12488.6435546875 10.41
4388 212.347091674805 2953.01245117188 2.46
4389 227.102462768555 13762.5078125 11.47
4390 244.129257202148 119940.1875 100
4391 291.886047363281 3740.046875 3.12
4392 299.767974853516 4064.77465820312 3.39
4393
4394 RECORD_TITLE: MZ:414.2344 | RT:113.6 | grpid:641 | file:1
4395 MS$FOCUSED_ION: PRECURSOR_M/Z 414.234375
4396 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
4397 XCMS groupid (grpid): 641
4398 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
4399 PK$NUM_PEAK: 11
4400 PK$PEAK: m/z int. rel.int.
4401 101.072120666504 3460.662109375 2.89
4402 130.050003051758 23700.412109375 19.76
4403 143.118316650391 6467.0634765625 5.39
4404 147.076400756836 57435.73046875 47.89
4405 171.114654541016 3607.89379882812 3.01
4406 187.107620239258 12488.6435546875 10.41
4407 212.347091674805 2953.01245117188 2.46
4408 227.102462768555 13762.5078125 11.47
4409 244.129257202148 119940.1875 100
4410 291.886047363281 3740.046875 3.12
4411 299.767974853516 4064.77465820312 3.39
4412
4413 RECORD_TITLE: MZ:417.2086 | RT:77.5 | grpid:651 | file:2
4414 MS$FOCUSED_ION: PRECURSOR_M/Z 417.208648681641
4415 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
4416 XCMS groupid (grpid): 651
4417 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
4418 PK$NUM_PEAK: 50
4419 PK$PEAK: m/z int. rel.int.
4420 101.071632385254 21183.01171875 8.79
4421 110.024345397949 4356.50732421875 1.81
4422 115.050491333008 95092.8828125 39.44
4423 115.058029174805 5113.0302734375 2.12
4424 125.035163879395 3798.44970703125 1.58
4425 128.03466796875 7057.6240234375 2.93
4426 129.066192626953 14344.888671875 5.95
4427 132.076797485352 241117.15625 100
4428 136.039596557617 19952.20703125 8.27
4429 138.091293334961 7483.42236328125 3.1
4430 139.050628662109 14222.2255859375 5.9
4431 139.131530761719 3395.9853515625 1.41
4432 153.06575012207 6803.0126953125 2.82
4433 156.076614379883 6305.38037109375 2.62
4434 164.034301757812 8484.1953125 3.52
4435 167.044952392578 8397.5390625 3.48
4436 170.983276367188 3608.68090820312 1.5
4437 181.060546875 27577.30859375 11.44
4438 182.129257202148 23290.46875 9.66
4439 183.112838745117 27057.6171875 11.22
4440 183.282043457031 3755.23095703125 1.56
4441 184.071365356445 23913.513671875 9.92
4442 185.092208862305 13970.9443359375 5.79
4443 198.087966918945 5590.96142578125 2.32
4444 201.086441040039 5095.77099609375 2.11
4445 209.055572509766 59876.9453125 24.83
4446 211.107772827148 12975.3623046875 5.38
4447 213.087799072266 5400.66064453125 2.24
4448 215.114074707031 5145.68017578125 2.13
4449 220.108795166016 14700.2373046875 6.1
4450 221.093078613281 4728.6259765625 1.96
4451 226.082061767578 96564.5859375 40.05
4452 226.604354858398 3716.79638671875 1.54
4453 237.134994506836 4390.27392578125 1.82
4454 238.118011474609 13940.3623046875 5.78
4455 243.108535766602 103141.328125 42.78
4456 263.102355957031 24783.052734375 10.28
4457 266.114227294922 19456.26953125 8.07
4458 279.144805908203 32799.67578125 13.6
4459 280.128326416016 29510.955078125 12.24
4460 283.140472412109 6341.9501953125 2.63
4461 285.156372070312 5746.60009765625 2.38
4462 303.174591064453 3790.90161132812 1.57
4463 304.180053710938 17383.96875 7.21
4464 308.125305175781 15675.556640625 6.5
4465 324.118499755859 8504.177734375 3.53
4466 325.152770996094 6104.4619140625 2.53
4467 342.175933837891 6313.189453125 2.62
4468 372.336669921875 3619.55493164062 1.5
4469 382.172210693359 4940.5458984375 2.05
4470
4471 RECORD_TITLE: MZ:417.2086 | RT:77.5 | grpid:651 | file:2
4472 MS$FOCUSED_ION: PRECURSOR_M/Z 417.208648681641
4473 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
4474 XCMS groupid (grpid): 651
4475 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
4476 PK$NUM_PEAK: 50
4477 PK$PEAK: m/z int. rel.int.
4478 101.071632385254 21183.01171875 8.79
4479 110.024345397949 4356.50732421875 1.81
4480 115.050491333008 95092.8828125 39.44
4481 115.058029174805 5113.0302734375 2.12
4482 125.035163879395 3798.44970703125 1.58
4483 128.03466796875 7057.6240234375 2.93
4484 129.066192626953 14344.888671875 5.95
4485 132.076797485352 241117.15625 100
4486 136.039596557617 19952.20703125 8.27
4487 138.091293334961 7483.42236328125 3.1
4488 139.050628662109 14222.2255859375 5.9
4489 139.131530761719 3395.9853515625 1.41
4490 153.06575012207 6803.0126953125 2.82
4491 156.076614379883 6305.38037109375 2.62
4492 164.034301757812 8484.1953125 3.52
4493 167.044952392578 8397.5390625 3.48
4494 170.983276367188 3608.68090820312 1.5
4495 181.060546875 27577.30859375 11.44
4496 182.129257202148 23290.46875 9.66
4497 183.112838745117 27057.6171875 11.22
4498 183.282043457031 3755.23095703125 1.56
4499 184.071365356445 23913.513671875 9.92
4500 185.092208862305 13970.9443359375 5.79
4501 198.087966918945 5590.96142578125 2.32
4502 201.086441040039 5095.77099609375 2.11
4503 209.055572509766 59876.9453125 24.83
4504 211.107772827148 12975.3623046875 5.38
4505 213.087799072266 5400.66064453125 2.24
4506 215.114074707031 5145.68017578125 2.13
4507 220.108795166016 14700.2373046875 6.1
4508 221.093078613281 4728.6259765625 1.96
4509 226.082061767578 96564.5859375 40.05
4510 226.604354858398 3716.79638671875 1.54
4511 237.134994506836 4390.27392578125 1.82
4512 238.118011474609 13940.3623046875 5.78
4513 243.108535766602 103141.328125 42.78
4514 263.102355957031 24783.052734375 10.28
4515 266.114227294922 19456.26953125 8.07
4516 279.144805908203 32799.67578125 13.6
4517 280.128326416016 29510.955078125 12.24
4518 283.140472412109 6341.9501953125 2.63
4519 285.156372070312 5746.60009765625 2.38
4520 303.174591064453 3790.90161132812 1.57
4521 304.180053710938 17383.96875 7.21
4522 308.125305175781 15675.556640625 6.5
4523 324.118499755859 8504.177734375 3.53
4524 325.152770996094 6104.4619140625 2.53
4525 342.175933837891 6313.189453125 2.62
4526 372.336669921875 3619.55493164062 1.5
4527 382.172210693359 4940.5458984375 2.05
4528
4529 RECORD_TITLE: MZ:422.249 | RT:77.3 | grpid:661 | file:1
4530 MS$FOCUSED_ION: PRECURSOR_M/Z 422.2490234375
4531 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
4532 XCMS groupid (grpid): 661
4533 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
4534 PK$NUM_PEAK: 11
4535 PK$PEAK: m/z int. rel.int.
4536 102.055618286133 3558.69995117188 20.47
4537 120.081420898438 3910.62768554688 22.49
4538 132.10188293457 4685.72998046875 26.95
4539 139.996002197266 3161.169921875 18.18
4540 164.107666015625 5133.0185546875 29.52
4541 169.504211425781 3314.57250976562 19.06
4542 230.140182495117 3358.00244140625 19.31
4543 241.255187988281 3994.02172851562 22.97
4544 243.135986328125 4222.09765625 24.28
4545 339.154357910156 17388.83984375 100
4546 387.176788330078 4423.681640625 25.44
4547
4548 RECORD_TITLE: MZ:422.249 | RT:77.3 | grpid:661 | file:1
4549 MS$FOCUSED_ION: PRECURSOR_M/Z 422.2490234375
4550 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
4551 XCMS groupid (grpid): 661
4552 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
4553 PK$NUM_PEAK: 11
4554 PK$PEAK: m/z int. rel.int.
4555 102.055618286133 3558.69995117188 20.47
4556 120.081420898438 3910.62768554688 22.49
4557 132.10188293457 4685.72998046875 26.95
4558 139.996002197266 3161.169921875 18.18
4559 164.107666015625 5133.0185546875 29.52
4560 169.504211425781 3314.57250976562 19.06
4561 230.140182495117 3358.00244140625 19.31
4562 241.255187988281 3994.02172851562 22.97
4563 243.135986328125 4222.09765625 24.28
4564 339.154357910156 17388.83984375 100
4565 387.176788330078 4423.681640625 25.44
4566
4567 RECORD_TITLE: MZ:423.1868 | RT:84.2 | grpid:664 | file:1
4568 MS$FOCUSED_ION: PRECURSOR_M/Z 423.186798095703
4569 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
4570 XCMS groupid (grpid): 664
4571 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
4572 PK$NUM_PEAK: 25
4573 PK$PEAK: m/z int. rel.int.
4574 101.071411132812 46732.83203125 5.16
4575 102.055374145508 88983.625 9.83
4576 103.054443359375 24983.80859375 2.76
4577 105.530052185059 3419.52978515625 0.38
4578 110.183616638184 3628.88647460938 0.4
4579 120.081016540527 905217.25 100
4580 129.066268920898 31941.962890625 3.53
4581 130.049987792969 396376.3125 43.79
4582 131.049407958984 5914.91162109375 0.65
4583 147.076416015625 280807.375 31.02
4584 172.265274047852 3955.26342773438 0.44
4585 186.091079711914 48435.109375 5.35
4586 195.076812744141 14915.5986328125 1.65
4587 204.101287841797 5574.19091796875 0.62
4588 206.006805419922 3512.30712890625 0.39
4589 213.086929321289 7143.0380859375 0.79
4590 223.071517944336 24099.07421875 2.66
4591 231.111724853516 4500.54296875 0.5
4592 240.097366333008 25176.005859375 2.78
4593 241.081497192383 67114.1484375 7.41
4594 249.123306274414 153377.234375 16.94
4595 258.108184814453 74684.1171875 8.25
4596 276.116180419922 4201.1201171875 0.46
4597 277.118377685547 22414.9140625 2.48
4598 410.809265136719 3803.65478515625 0.42
4599
4600 RECORD_TITLE: MZ:423.1868 | RT:84.2 | grpid:664 | file:1
4601 MS$FOCUSED_ION: PRECURSOR_M/Z 423.186798095703
4602 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
4603 XCMS groupid (grpid): 664
4604 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
4605 PK$NUM_PEAK: 25
4606 PK$PEAK: m/z int. rel.int.
4607 101.071411132812 46732.83203125 5.16
4608 102.055374145508 88983.625 9.83
4609 103.054443359375 24983.80859375 2.76
4610 105.530052185059 3419.52978515625 0.38
4611 110.183616638184 3628.88647460938 0.4
4612 120.081016540527 905217.25 100
4613 129.066268920898 31941.962890625 3.53
4614 130.049987792969 396376.3125 43.79
4615 131.049407958984 5914.91162109375 0.65
4616 147.076416015625 280807.375 31.02
4617 172.265274047852 3955.26342773438 0.44
4618 186.091079711914 48435.109375 5.35
4619 195.076812744141 14915.5986328125 1.65
4620 204.101287841797 5574.19091796875 0.62
4621 206.006805419922 3512.30712890625 0.39
4622 213.086929321289 7143.0380859375 0.79
4623 223.071517944336 24099.07421875 2.66
4624 231.111724853516 4500.54296875 0.5
4625 240.097366333008 25176.005859375 2.78
4626 241.081497192383 67114.1484375 7.41
4627 249.123306274414 153377.234375 16.94
4628 258.108184814453 74684.1171875 8.25
4629 276.116180419922 4201.1201171875 0.46
4630 277.118377685547 22414.9140625 2.48
4631 410.809265136719 3803.65478515625 0.42
4632
4633 RECORD_TITLE: MZ:429.1367 | RT:71.4 | grpid:678 | file:2
4634 MS$FOCUSED_ION: PRECURSOR_M/Z 429.136688232422
4635 AC$CHROMATOGRAPHY: RETENTION_TIME 71.396808
4636 XCMS groupid (grpid): 678
4637 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
4638 PK$NUM_PEAK: 38
4639 PK$PEAK: m/z int. rel.int.
4640 107.576271057129 4735.4990234375 0.59
4641 109.07649230957 21691.41796875 2.68
4642 110.071670532227 13312.728515625 1.65
4643 112.021759033203 87364.3046875 10.8
4644 114.037368774414 16917.806640625 2.09
4645 115.541198730469 3385.00244140625 0.42
4646 121.469749450684 3152.97924804688 0.39
4647 122.07152557373 6929.45947265625 0.86
4648 126.233474731445 3327.49194335938 0.41
4649 127.032577514648 527242.625 65.2
4650 128.040374755859 808653.5 100
4651 129.048263549805 64529.76171875 7.98
4652 129.066558837891 4622.013671875 0.57
4653 136.077026367188 5215.736328125 0.64
4654 136.086959838867 22264.021484375 2.75
4655 137.094802856445 40026.484375 4.95
4656 138.102523803711 30174.3828125 3.73
4657 139.032348632812 74597.046875 9.22
4658 140.118377685547 5621.3935546875 0.7
4659 141.04801940918 154674.65625 19.13
4660 142.019592285156 3923.31298828125 0.49
4661 155.081085205078 37450.2578125 4.63
4662 158.311553955078 3326.94677734375 0.41
4663 160.030166625977 29954.84375 3.7
4664 160.364395141602 3934.6845703125 0.49
4665 164.08171081543 7851.50390625 0.97
4666 167.027648925781 17623.96875 2.18
4667 168.05908203125 4920.30078125 0.61
4668 170.07453918457 172543.546875 21.34
4669 182.092407226562 422166.375 52.21
4670 184.107681274414 29921.416015625 3.7
4671 185.037811279297 103199.3671875 12.76
4672 192.237030029297 4258.80029296875 0.53
4673 214.064086914062 41890.56640625 5.18
4674 215.072387695312 30280.93359375 3.74
4675 216.080032348633 273273.9375 33.79
4676 429.138336181641 53041.6484375 6.56
4677 429.190673828125 6378.42626953125 0.79
4678
4679 RECORD_TITLE: MZ:429.1367 | RT:71.4 | grpid:678 | file:2
4680 MS$FOCUSED_ION: PRECURSOR_M/Z 429.136688232422
4681 AC$CHROMATOGRAPHY: RETENTION_TIME 71.396808
4682 XCMS groupid (grpid): 678
4683 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
4684 PK$NUM_PEAK: 38
4685 PK$PEAK: m/z int. rel.int.
4686 107.576271057129 4735.4990234375 0.59
4687 109.07649230957 21691.41796875 2.68
4688 110.071670532227 13312.728515625 1.65
4689 112.021759033203 87364.3046875 10.8
4690 114.037368774414 16917.806640625 2.09
4691 115.541198730469 3385.00244140625 0.42
4692 121.469749450684 3152.97924804688 0.39
4693 122.07152557373 6929.45947265625 0.86
4694 126.233474731445 3327.49194335938 0.41
4695 127.032577514648 527242.625 65.2
4696 128.040374755859 808653.5 100
4697 129.048263549805 64529.76171875 7.98
4698 129.066558837891 4622.013671875 0.57
4699 136.077026367188 5215.736328125 0.64
4700 136.086959838867 22264.021484375 2.75
4701 137.094802856445 40026.484375 4.95
4702 138.102523803711 30174.3828125 3.73
4703 139.032348632812 74597.046875 9.22
4704 140.118377685547 5621.3935546875 0.7
4705 141.04801940918 154674.65625 19.13
4706 142.019592285156 3923.31298828125 0.49
4707 155.081085205078 37450.2578125 4.63
4708 158.311553955078 3326.94677734375 0.41
4709 160.030166625977 29954.84375 3.7
4710 160.364395141602 3934.6845703125 0.49
4711 164.08171081543 7851.50390625 0.97
4712 167.027648925781 17623.96875 2.18
4713 168.05908203125 4920.30078125 0.61
4714 170.07453918457 172543.546875 21.34
4715 182.092407226562 422166.375 52.21
4716 184.107681274414 29921.416015625 3.7
4717 185.037811279297 103199.3671875 12.76
4718 192.237030029297 4258.80029296875 0.53
4719 214.064086914062 41890.56640625 5.18
4720 215.072387695312 30280.93359375 3.74
4721 216.080032348633 273273.9375 33.79
4722 429.138336181641 53041.6484375 6.56
4723 429.190673828125 6378.42626953125 0.79
4724
4725 RECORD_TITLE: MZ:436.2162 | RT:113.6 | grpid:699 | file:1
4726 MS$FOCUSED_ION: PRECURSOR_M/Z 436.216247558594
4727 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
4728 XCMS groupid (grpid): 699
4729 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
4730 PK$NUM_PEAK: 10
4731 PK$PEAK: m/z int. rel.int.
4732 114.550689697266 3498.04321289062 3.12
4733 126.055046081543 4136.9013671875 3.69
4734 198.05632019043 3261.10668945312 2.91
4735 211.105438232422 20831.2734375 18.6
4736 238.933578491211 3566.369140625 3.18
4737 308.157409667969 49625.7265625 44.32
4738 308.725555419922 3355.22119140625 3
4739 391.194641113281 36035.12109375 32.18
4740 419.187896728516 22114.62890625 19.75
4741 436.216918945312 111983.46875 100
4742
4743 RECORD_TITLE: MZ:436.2162 | RT:113.6 | grpid:699 | file:1
4744 MS$FOCUSED_ION: PRECURSOR_M/Z 436.216247558594
4745 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
4746 XCMS groupid (grpid): 699
4747 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
4748 PK$NUM_PEAK: 10
4749 PK$PEAK: m/z int. rel.int.
4750 114.550689697266 3498.04321289062 3.12
4751 126.055046081543 4136.9013671875 3.69
4752 198.05632019043 3261.10668945312 2.91
4753 211.105438232422 20831.2734375 18.6
4754 238.933578491211 3566.369140625 3.18
4755 308.157409667969 49625.7265625 44.32
4756 308.725555419922 3355.22119140625 3
4757 391.194641113281 36035.12109375 32.18
4758 419.187896728516 22114.62890625 19.75
4759 436.216918945312 111983.46875 100
4760
4761 RECORD_TITLE: MZ:437.26 | RT:82.7 | grpid:705 | file:1
4762 MS$FOCUSED_ION: PRECURSOR_M/Z 437.259979248047
4763 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066
4764 XCMS groupid (grpid): 705
4765 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
4766 PK$NUM_PEAK: 10
4767 PK$PEAK: m/z int. rel.int.
4768 132.101959228516 26250.365234375 82.02
4769 147.764419555664 3555.626953125 11.11
4770 173.128616333008 14910.4609375 46.59
4771 219.134216308594 19101.32421875 59.68
4772 237.121032714844 7274.22998046875 22.73
4773 241.079193115234 6411.599609375 20.03
4774 272.117065429688 3352.75439453125 10.48
4775 338.132080078125 19161.25 59.87
4776 434.605041503906 3691.54809570312 11.53
4777 437.200073242188 32005.328125 100
4778
4779 RECORD_TITLE: MZ:437.26 | RT:82.7 | grpid:705 | file:1
4780 MS$FOCUSED_ION: PRECURSOR_M/Z 437.259979248047
4781 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066
4782 XCMS groupid (grpid): 705
4783 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
4784 PK$NUM_PEAK: 10
4785 PK$PEAK: m/z int. rel.int.
4786 132.101959228516 26250.365234375 82.02
4787 147.764419555664 3555.626953125 11.11
4788 173.128616333008 14910.4609375 46.59
4789 219.134216308594 19101.32421875 59.68
4790 237.121032714844 7274.22998046875 22.73
4791 241.079193115234 6411.599609375 20.03
4792 272.117065429688 3352.75439453125 10.48
4793 338.132080078125 19161.25 59.87
4794 434.605041503906 3691.54809570312 11.53
4795 437.200073242188 32005.328125 100
4796
4797 RECORD_TITLE: MZ:452.1902 | RT:113 | grpid:739 | file:2
4798 MS$FOCUSED_ION: PRECURSOR_M/Z 452.190155029297
4799 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
4800 XCMS groupid (grpid): 739
4801 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
4802 PK$NUM_PEAK: 7
4803 PK$PEAK: m/z int. rel.int.
4804 102.97029876709 3784.47021484375 9.16
4805 104.049896240234 3122.90185546875 7.56
4806 116.335182189941 3076.12817382812 7.45
4807 116.576026916504 2942.82885742188 7.12
4808 173.128372192383 19179.625 46.43
4809 183.460662841797 3233.1337890625 7.83
4810 452.1904296875 41310.8359375 100
4811
4812 RECORD_TITLE: MZ:452.1902 | RT:113 | grpid:739 | file:2
4813 MS$FOCUSED_ION: PRECURSOR_M/Z 452.190155029297
4814 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
4815 XCMS groupid (grpid): 739
4816 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
4817 PK$NUM_PEAK: 7
4818 PK$PEAK: m/z int. rel.int.
4819 102.97029876709 3784.47021484375 9.16
4820 104.049896240234 3122.90185546875 7.56
4821 116.335182189941 3076.12817382812 7.45
4822 116.576026916504 2942.82885742188 7.12
4823 173.128372192383 19179.625 46.43
4824 183.460662841797 3233.1337890625 7.83
4825 452.1904296875 41310.8359375 100
4826
4827 RECORD_TITLE: MZ:461.2099 | RT:76.5 | grpid:757 | file:1
4828 MS$FOCUSED_ION: PRECURSOR_M/Z 461.209899902344
4829 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
4830 XCMS groupid (grpid): 757
4831 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
4832 PK$NUM_PEAK: 6
4833 PK$PEAK: m/z int. rel.int.
4834 112.037246704102 77182.6015625 4.57
4835 150.591278076172 5008.4482421875 0.3
4836 153.052520751953 54224.6796875 3.21
4837 194.079025268555 6284.025390625 0.37
4838 224.089447021484 78458.5234375 4.65
4839 242.099761962891 1689058.875 100
4840
4841 RECORD_TITLE: MZ:461.2099 | RT:76.5 | grpid:757 | file:1
4842 MS$FOCUSED_ION: PRECURSOR_M/Z 461.209899902344
4843 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
4844 XCMS groupid (grpid): 757
4845 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
4846 PK$NUM_PEAK: 6
4847 PK$PEAK: m/z int. rel.int.
4848 112.037246704102 77182.6015625 4.57
4849 150.591278076172 5008.4482421875 0.3
4850 153.052520751953 54224.6796875 3.21
4851 194.079025268555 6284.025390625 0.37
4852 224.089447021484 78458.5234375 4.65
4853 242.099761962891 1689058.875 100
4854
4855 RECORD_TITLE: MZ:462.2188 | RT:57.7 | grpid:759 | file:2
4856 MS$FOCUSED_ION: PRECURSOR_M/Z 462.218811035156
4857 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356
4858 XCMS groupid (grpid): 759
4859 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
4860 PK$NUM_PEAK: 33
4861 PK$PEAK: m/z int. rel.int.
4862 102.055290222168 25408.091796875 7.69
4863 114.073616027832 4833.80419921875 1.46
4864 115.087074279785 4629.81689453125 1.4
4865 116.070701599121 7154.1357421875 2.16
4866 118.086708068848 16256.9169921875 4.92
4867 120.065902709961 45274.0078125 13.7
4868 127.086898803711 6351.52294921875 1.92
4869 129.102325439453 330451.9375 100
4870 130.050109863281 20902.541015625 6.33
4871 139.086563110352 4282.58251953125 1.3
4872 141.065887451172 19794.552734375 5.99
4873 143.081634521484 4180.470703125 1.27
4874 145.060836791992 12183.693359375 3.69
4875 155.082183837891 6239.6240234375 1.89
4876 155.117782592773 16064.8671875 4.86
4877 157.097106933594 126526.3125 38.29
4878 159.076431274414 88771.7109375 26.86
4879 169.824691772461 3394.9814453125 1.03
4880 173.09196472168 47060.4453125 14.24
4881 175.107482910156 14841.31640625 4.49
4882 183.076766967773 6105.44970703125 1.85
4883 183.113021850586 14382.08203125 4.35
4884 187.071426391602 43003.76171875 13.01
4885 187.107849121094 41273.53125 12.49
4886 191.102890014648 6334.61572265625 1.92
4887 215.102142333984 27825.716796875 8.42
4888 252.097564697266 4154.2255859375 1.26
4889 262.139984130859 4305.97509765625 1.3
4890 270.107604980469 18771.7109375 5.68
4891 272.124145507812 107939.2109375 32.66
4892 274.102722167969 5811.99951171875 1.76
4893 288.119079589844 46286.41015625 14.01
4894 359.028900146484 14643.9267578125 4.43
4895
4896 RECORD_TITLE: MZ:462.2188 | RT:57.7 | grpid:759 | file:2
4897 MS$FOCUSED_ION: PRECURSOR_M/Z 462.218811035156
4898 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356
4899 XCMS groupid (grpid): 759
4900 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
4901 PK$NUM_PEAK: 33
4902 PK$PEAK: m/z int. rel.int.
4903 102.055290222168 25408.091796875 7.69
4904 114.073616027832 4833.80419921875 1.46
4905 115.087074279785 4629.81689453125 1.4
4906 116.070701599121 7154.1357421875 2.16
4907 118.086708068848 16256.9169921875 4.92
4908 120.065902709961 45274.0078125 13.7
4909 127.086898803711 6351.52294921875 1.92
4910 129.102325439453 330451.9375 100
4911 130.050109863281 20902.541015625 6.33
4912 139.086563110352 4282.58251953125 1.3
4913 141.065887451172 19794.552734375 5.99
4914 143.081634521484 4180.470703125 1.27
4915 145.060836791992 12183.693359375 3.69
4916 155.082183837891 6239.6240234375 1.89
4917 155.117782592773 16064.8671875 4.86
4918 157.097106933594 126526.3125 38.29
4919 159.076431274414 88771.7109375 26.86
4920 169.824691772461 3394.9814453125 1.03
4921 173.09196472168 47060.4453125 14.24
4922 175.107482910156 14841.31640625 4.49
4923 183.076766967773 6105.44970703125 1.85
4924 183.113021850586 14382.08203125 4.35
4925 187.071426391602 43003.76171875 13.01
4926 187.107849121094 41273.53125 12.49
4927 191.102890014648 6334.61572265625 1.92
4928 215.102142333984 27825.716796875 8.42
4929 252.097564697266 4154.2255859375 1.26
4930 262.139984130859 4305.97509765625 1.3
4931 270.107604980469 18771.7109375 5.68
4932 272.124145507812 107939.2109375 32.66
4933 274.102722167969 5811.99951171875 1.76
4934 288.119079589844 46286.41015625 14.01
4935 359.028900146484 14643.9267578125 4.43
4936
4937 RECORD_TITLE: MZ:476.187 | RT:81.3 | grpid:787 | file:2
4938 MS$FOCUSED_ION: PRECURSOR_M/Z 476.187042236328
4939 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292
4940 XCMS groupid (grpid): 787
4941 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
4942 PK$NUM_PEAK: 22
4943 PK$PEAK: m/z int. rel.int.
4944 102.055328369141 22602.8671875 8.37
4945 103.568260192871 3338.787109375 1.24
4946 109.02855682373 5442.65234375 2.02
4947 116.07088470459 19897.814453125 7.37
4948 117.074157714844 4382.4052734375 1.62
4949 126.055374145508 51406.1171875 19.04
4950 127.058456420898 22398.7109375 8.3
4951 130.050048828125 22067.697265625 8.17
4952 138.054916381836 269978.96875 100
4953 139.058486938477 126771.1875 46.96
4954 144.065582275391 61227.703125 22.68
4955 145.069046020508 33886.6875 12.55
4956 148.060440063477 91076.7421875 33.73
4957 149.064071655273 26683.80078125 9.88
4958 168.065292358398 40215.578125 14.9
4959 169.069198608398 34653.2890625 12.84
4960 186.076416015625 39170.015625 14.51
4961 187.079940795898 24879.5 9.22
4962 301.139862060547 19206.294921875 7.11
4963 302.141815185547 33403.7578125 12.37
4964 360.640808105469 4196.35400390625 1.55
4965 480.125091552734 3905.12133789062 1.45
4966
4967 RECORD_TITLE: MZ:476.187 | RT:81.3 | grpid:787 | file:2
4968 MS$FOCUSED_ION: PRECURSOR_M/Z 476.187042236328
4969 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292
4970 XCMS groupid (grpid): 787
4971 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
4972 PK$NUM_PEAK: 22
4973 PK$PEAK: m/z int. rel.int.
4974 102.055328369141 22602.8671875 8.37
4975 103.568260192871 3338.787109375 1.24
4976 109.02855682373 5442.65234375 2.02
4977 116.07088470459 19897.814453125 7.37
4978 117.074157714844 4382.4052734375 1.62
4979 126.055374145508 51406.1171875 19.04
4980 127.058456420898 22398.7109375 8.3
4981 130.050048828125 22067.697265625 8.17
4982 138.054916381836 269978.96875 100
4983 139.058486938477 126771.1875 46.96
4984 144.065582275391 61227.703125 22.68
4985 145.069046020508 33886.6875 12.55
4986 148.060440063477 91076.7421875 33.73
4987 149.064071655273 26683.80078125 9.88
4988 168.065292358398 40215.578125 14.9
4989 169.069198608398 34653.2890625 12.84
4990 186.076416015625 39170.015625 14.51
4991 187.079940795898 24879.5 9.22
4992 301.139862060547 19206.294921875 7.11
4993 302.141815185547 33403.7578125 12.37
4994 360.640808105469 4196.35400390625 1.55
4995 480.125091552734 3905.12133789062 1.45
4996
4997 RECORD_TITLE: MZ:487.1779 | RT:66.9 | grpid:812 | file:2
4998 MS$FOCUSED_ION: PRECURSOR_M/Z 487.177856445312
4999 AC$CHROMATOGRAPHY: RETENTION_TIME 66.865908
5000 XCMS groupid (grpid): 812
5001 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
5002 PK$NUM_PEAK: 3
5003 PK$PEAK: m/z int. rel.int.
5004 112.050857543945 12582074 100
5005 244.092895507812 124155.421875 0.99
5006 294.906677246094 6473.75732421875 0.05
5007
5008 RECORD_TITLE: MZ:487.1779 | RT:66.9 | grpid:812 | file:2
5009 MS$FOCUSED_ION: PRECURSOR_M/Z 487.177856445312
5010 AC$CHROMATOGRAPHY: RETENTION_TIME 66.865908
5011 XCMS groupid (grpid): 812
5012 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
5013 PK$NUM_PEAK: 3
5014 PK$PEAK: m/z int. rel.int.
5015 112.050857543945 12582074 100
5016 244.092895507812 124155.421875 0.99
5017 294.906677246094 6473.75732421875 0.05
5018
5019 RECORD_TITLE: MZ:494.1976 | RT:50.1 | grpid:830 | file:2
5020 MS$FOCUSED_ION: PRECURSOR_M/Z 494.197631835938
5021 AC$CHROMATOGRAPHY: RETENTION_TIME 50.0837946
5022 XCMS groupid (grpid): 830
5023 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
5024 PK$NUM_PEAK: 29
5025 PK$PEAK: m/z int. rel.int.
5026 101.02392578125 4665.49853515625 0.46
5027 102.05541229248 139830.640625 13.9
5028 108.044906616211 7338.142578125 0.73
5029 109.028587341309 34949.8125 3.47
5030 110.060516357422 4515.4990234375 0.45
5031 114.055053710938 8607.400390625 0.86
5032 116.070930480957 143212.125 14.24
5033 126.055122375488 382392.125 38.01
5034 127.039169311523 22511.798828125 2.24
5035 130.049911499023 114702.28125 11.4
5036 136.169921875 4170.79638671875 0.41
5037 138.054992675781 1006045.75 100
5038 144.065567016602 271017.65625 26.94
5039 148.060394287109 530132.8125 52.69
5040 150.054046630859 3918.6318359375 0.39
5041 168.065612792969 182116.0625 18.1
5042 186.076141357422 123048.53125 12.23
5043 197.289779663086 4408.47607421875 0.44
5044 219.09797668457 7606.20068359375 0.76
5045 230.102798461914 9371.7431640625 0.93
5046 239.558517456055 4159.935546875 0.41
5047 258.096801757812 15609.2587890625 1.55
5048 291.118927001953 8675.626953125 0.86
5049 301.139556884766 84987.3046875 8.45
5050 302.220367431641 3734.84155273438 0.37
5051 329.133361816406 18578.4765625 1.85
5052 332.25048828125 4750.3056640625 0.47
5053 342.581665039062 3982.03881835938 0.4
5054 376.824645996094 3809.353515625 0.38
5055
5056 RECORD_TITLE: MZ:494.1976 | RT:50.1 | grpid:830 | file:2
5057 MS$FOCUSED_ION: PRECURSOR_M/Z 494.197631835938
5058 AC$CHROMATOGRAPHY: RETENTION_TIME 50.0837946
5059 XCMS groupid (grpid): 830
5060 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
5061 PK$NUM_PEAK: 29
5062 PK$PEAK: m/z int. rel.int.
5063 101.02392578125 4665.49853515625 0.46
5064 102.05541229248 139830.640625 13.9
5065 108.044906616211 7338.142578125 0.73
5066 109.028587341309 34949.8125 3.47
5067 110.060516357422 4515.4990234375 0.45
5068 114.055053710938 8607.400390625 0.86
5069 116.070930480957 143212.125 14.24
5070 126.055122375488 382392.125 38.01
5071 127.039169311523 22511.798828125 2.24
5072 130.049911499023 114702.28125 11.4
5073 136.169921875 4170.79638671875 0.41
5074 138.054992675781 1006045.75 100
5075 144.065567016602 271017.65625 26.94
5076 148.060394287109 530132.8125 52.69
5077 150.054046630859 3918.6318359375 0.39
5078 168.065612792969 182116.0625 18.1
5079 186.076141357422 123048.53125 12.23
5080 197.289779663086 4408.47607421875 0.44
5081 219.09797668457 7606.20068359375 0.76
5082 230.102798461914 9371.7431640625 0.93
5083 239.558517456055 4159.935546875 0.41
5084 258.096801757812 15609.2587890625 1.55
5085 291.118927001953 8675.626953125 0.86
5086 301.139556884766 84987.3046875 8.45
5087 302.220367431641 3734.84155273438 0.37
5088 329.133361816406 18578.4765625 1.85
5089 332.25048828125 4750.3056640625 0.47
5090 342.581665039062 3982.03881835938 0.4
5091 376.824645996094 3809.353515625 0.38
5092
5093 RECORD_TITLE: MZ:498.1689 | RT:81.3 | grpid:840 | file:2
5094 MS$FOCUSED_ION: PRECURSOR_M/Z 498.168914794922
5095 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292
5096 XCMS groupid (grpid): 840
5097 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
5098 PK$NUM_PEAK: 21
5099 PK$PEAK: m/z int. rel.int.
5100 106.049766540527 6611.89404296875 0.52
5101 110.071022033691 19734.185546875 1.56
5102 113.020729064941 9306.251953125 0.74
5103 136.075790405273 30731.45703125 2.43
5104 138.054565429688 21605.92578125 1.71
5105 167.347625732422 4180.2548828125 0.33
5106 180.837631225586 3948.50952148438 0.31
5107 184.057907104492 8015.86474609375 0.63
5108 208.058547973633 55579.5703125 4.39
5109 226.046966552734 7511.52294921875 0.59
5110 226.068435668945 155661.140625 12.3
5111 236.14729309082 4748.50634765625 0.38
5112 279.094757080078 26303.89453125 2.08
5113 298.089416503906 625621.25 49.43
5114 323.121215820312 485592.5 38.36
5115 351.116119384766 216191.140625 17.08
5116 368.143646240234 8117.44580078125 0.64
5117 369.126617431641 931572.6875 73.6
5118 452.164489746094 61435.125 4.85
5119 480.157287597656 16194.7509765625 1.28
5120 498.169281005859 1265792.25 100
5121
5122 RECORD_TITLE: MZ:498.1689 | RT:81.3 | grpid:840 | file:2
5123 MS$FOCUSED_ION: PRECURSOR_M/Z 498.168914794922
5124 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292
5125 XCMS groupid (grpid): 840
5126 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
5127 PK$NUM_PEAK: 21
5128 PK$PEAK: m/z int. rel.int.
5129 106.049766540527 6611.89404296875 0.52
5130 110.071022033691 19734.185546875 1.56
5131 113.020729064941 9306.251953125 0.74
5132 136.075790405273 30731.45703125 2.43
5133 138.054565429688 21605.92578125 1.71
5134 167.347625732422 4180.2548828125 0.33
5135 180.837631225586 3948.50952148438 0.31
5136 184.057907104492 8015.86474609375 0.63
5137 208.058547973633 55579.5703125 4.39
5138 226.046966552734 7511.52294921875 0.59
5139 226.068435668945 155661.140625 12.3
5140 236.14729309082 4748.50634765625 0.38
5141 279.094757080078 26303.89453125 2.08
5142 298.089416503906 625621.25 49.43
5143 323.121215820312 485592.5 38.36
5144 351.116119384766 216191.140625 17.08
5145 368.143646240234 8117.44580078125 0.64
5146 369.126617431641 931572.6875 73.6
5147 452.164489746094 61435.125 4.85
5148 480.157287597656 16194.7509765625 1.28
5149 498.169281005859 1265792.25 100
5150
5151 RECORD_TITLE: MZ:499.2504 | RT:129.5 | grpid:843 | file:2
5152 MS$FOCUSED_ION: PRECURSOR_M/Z 499.250396728516
5153 AC$CHROMATOGRAPHY: RETENTION_TIME 129.525558
5154 XCMS groupid (grpid): 843
5155 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
5156 PK$NUM_PEAK: 4
5157 PK$PEAK: m/z int. rel.int.
5158 110.034912109375 5403.05908203125 0.28
5159 118.08659362793 4443.796875 0.23
5160 137.045791625977 1921419.375 100
5161 231.170379638672 79803.1953125 4.15
5162
5163 RECORD_TITLE: MZ:499.2504 | RT:129.5 | grpid:843 | file:2
5164 MS$FOCUSED_ION: PRECURSOR_M/Z 499.250396728516
5165 AC$CHROMATOGRAPHY: RETENTION_TIME 129.525558
5166 XCMS groupid (grpid): 843
5167 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.11.0
5168 PK$NUM_PEAK: 4
5169 PK$PEAK: m/z int. rel.int.
5170 110.034912109375 5403.05908203125 0.28
5171 118.08659362793 4443.796875 0.23
5172 137.045791625977 1921419.375 100
5173 231.170379638672 79803.1953125 4.15
5174