Mercurial > repos > computational-metabolomics > mspurity_createdatabase

comparison test-data/createMSP_output_max.msp @ 0:f52287a06c02 draft

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"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
author computational-metabolomics
date Wed, 27 Nov 2019 13:44:58 -0500
parents
children
comparison
equal deleted inserted replaced
-1:000000000000 0:f52287a06c02
1 RECORD_TITLE: MZ:112.0507 | RT:67.6 | grpid:12 | file:2 | adduct:NA
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:1.12.0
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:113.0347 | RT:83.4 | grpid:14 | file:1 | adduct:NA
12 MS$FOCUSED_ION: PRECURSOR_M/Z 113.034736633301
13 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
14 XCMS groupid (grpid): 14
15 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
16 PK$NUM_PEAK: 1
17 PK$PEAK: m/z int. rel.int.
18 113.034782409668 13262784 100
19
20 RECORD_TITLE: MZ:116.0708 | RT:47.8 | grpid:17 | file:2 | adduct:NA
21 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070823669434
22 AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411
23 XCMS groupid (grpid): 17
24 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
25 PK$NUM_PEAK: 1
26 PK$PEAK: m/z int. rel.int.
27 116.070892333984 1847702.625 100
28
29 RECORD_TITLE: MZ:132.1019 | RT:73.5 | grpid:41 | file:1 | adduct:NA
30 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101867675781
31 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
32 XCMS groupid (grpid): 41
33 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
34 PK$NUM_PEAK: 2
35 PK$PEAK: m/z int. rel.int.
36 130.186950683594 121726.4453125 3.06
37 132.102035522461 3973065.5 100
38
39 RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:1 | adduct:NA
40 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045639038086
41 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
42 XCMS groupid (grpid): 47
43 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
44 PK$NUM_PEAK: 9
45 PK$PEAK: m/z int. rel.int.
46 104.860054016113 30638.400390625 0.09
47 110.028198242188 67928.296875 0.21
48 110.035293579102 1441146.625 4.36
49 110.559509277344 33952.66015625 0.1
50 112.050506591797 73567.3125 0.22
51 119.035423278809 1085099.625 3.28
52 128.045852661133 75962.28125 0.23
53 137.045822143555 33090892 100
54 138.030548095703 43127.65234375 0.13
55
56 RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2 | adduct:NA
57 MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312
58 AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338
59 XCMS groupid (grpid): 48
60 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
61 PK$NUM_PEAK: 7
62 PK$PEAK: m/z int. rel.int.
63 110.060409545898 151747.359375 6.55
64 110.071807861328 12626.90234375 0.54
65 128.93376159668 2266.6416015625 0.1
66 136.491333007812 2493.95458984375 0.11
67 138.054901123047 2317689.75 100
68 154.049453735352 5643.62890625 0.24
69 159.010818481445 2415.3876953125 0.1
70
71 RECORD_TITLE: MZ:138.0488 | RT:126.4 | grpid:49 | file:2 | adduct:NA
72 MS$FOCUSED_ION: PRECURSOR_M/Z 138.048797607422
73 AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198
74 XCMS groupid (grpid): 49
75 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
76 PK$NUM_PEAK: 5
77 PK$PEAK: m/z int. rel.int.
78 111.032066345215 4279.24560546875 0.77
79 111.038848876953 24677.09765625 4.42
80 120.038902282715 18950.03125 3.39
81 137.396865844727 3584.59228515625 0.64
82 138.05012512207 558628.8125 100
83
84 RECORD_TITLE: MZ:140.0681 | RT:46.3 | grpid:51 | file:2 | adduct:NA
85 MS$FOCUSED_ION: PRECURSOR_M/Z 140.068084716797
86 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926
87 XCMS groupid (grpid): 51
88 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
89 PK$NUM_PEAK: 2
90 PK$PEAK: m/z int. rel.int.
91 114.089164733887 856653.625 10.81
92 140.068130493164 7923872 100
93
94 RECORD_TITLE: MZ:146.1174 | RT:46.3 | grpid:62 | file:2 | adduct:NA
95 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117416381836
96 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926
97 XCMS groupid (grpid): 62
98 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
99 PK$NUM_PEAK: 5
100 PK$PEAK: m/z int. rel.int.
101 108.055931091309 22471.4453125 0.13
102 112.465751647949 20960.951171875 0.12
103 128.070281982422 32862.80078125 0.19
104 144.766357421875 23252.271484375 0.13
105 146.117492675781 17260586 100
106
107 RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:1 | adduct:NA
108 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043823242188
109 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
110 XCMS groupid (grpid): 63
111 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
112 PK$NUM_PEAK: 11
113 PK$PEAK: m/z int. rel.int.
114 101.071250915527 3223.7529296875 0.09
115 102.047164916992 3041.80541992188 0.09
116 102.05525970459 4850.5537109375 0.14
117 103.054618835449 224978.265625 6.62
118 119.049324035645 3398717.25 100
119 123.77320098877 3188.40380859375 0.09
120 130.050064086914 63000.25 1.85
121 130.086273193359 109294.3984375 3.22
122 147.043960571289 952724 28.03
123 147.112701416016 13311.6767578125 0.39
124 160.07568359375 11708.4287109375 0.34
125
126 RECORD_TITLE: MZ:148.0426 | RT:64.6 | grpid:66 | file:2 | adduct:NA
127 MS$FOCUSED_ION: PRECURSOR_M/Z 148.042556762695
128 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
129 XCMS groupid (grpid): 66
130 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
131 PK$NUM_PEAK: 12
132 PK$PEAK: m/z int. rel.int.
133 102.00122833252 571447.9375 28.8
134 102.037757873535 37633.34765625 1.9
135 102.055305480957 19940.044921875 1.01
136 120.011611938477 1984001.875 100
137 130.050033569336 15060.462890625 0.76
138 130.086196899414 5560.50439453125 0.28
139 131.053466796875 4939.97802734375 0.25
140 131.089218139648 4804.13818359375 0.24
141 133.019287109375 34545.609375 1.74
142 134.027465820312 5199.03125 0.26
143 148.042617797852 1724357.375 86.91
144 157.48600769043 2885.98486328125 0.15
145
146 RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:1 | adduct:NA
147 MS$FOCUSED_ION: PRECURSOR_M/Z 149.026306152344
148 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
149 XCMS groupid (grpid): 67
150 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
151 PK$NUM_PEAK: 22
152 PK$PEAK: m/z int. rel.int.
153 104.016586303711 38437.609375 1.57
154 109.031661987305 21351.47265625 0.87
155 111.011131286621 2452703.75 100
156 112.343109130859 2894.3193359375 0.12
157 113.015518188477 4849.234375 0.2
158 115.005714416504 3792.97241210938 0.15
159 116.98600769043 54908.22265625 2.24
160 120.011344909668 270582.1875 11.03
161 121.015243530273 3457.28002929688 0.14
162 121.028663635254 77434.7109375 3.16
163 121.038375854492 5408.986328125 0.22
164 125.026588439941 18016.30859375 0.73
165 129.021530151367 75003.7578125 3.06
166 131.049423217773 11337.5048828125 0.46
167 132.047546386719 5366.337890625 0.22
168 134.02685546875 160140.59375 6.53
169 134.996459960938 50629.9765625 2.06
170 140.00178527832 6121.4052734375 0.25
171 149.026306152344 1669850.25 68.08
172 152.037475585938 25918.962890625 1.06
173 153.007186889648 12562.2216796875 0.51
174 158.012786865234 17251.59375 0.7
175
176 RECORD_TITLE: MZ:150.0581 | RT:63.1 | grpid:68 | file:2 | adduct:NA
177 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058135986328
178 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
179 XCMS groupid (grpid): 68
180 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
181 PK$NUM_PEAK: 7
182 PK$PEAK: m/z int. rel.int.
183 102.055381774902 4631614.5 28.68
184 104.053237915039 16147574 100
185 105.000915527344 196574.15625 1.22
186 105.03719329834 273244.0625 1.69
187 133.031829833984 10814390 66.97
188 137.41633605957 30549.828125 0.19
189 150.058288574219 1973325.5 12.22
190
191 RECORD_TITLE: MZ:153.0405 | RT:84.2 | grpid:72 | file:1 | adduct:NA
192 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040512084961
193 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
194 XCMS groupid (grpid): 72
195 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
196 PK$NUM_PEAK: 10
197 PK$PEAK: m/z int. rel.int.
198 108.01936340332 17292.517578125 0.21
199 110.035232543945 2303313 28.45
200 121.812217712402 11519.919921875 0.14
201 128.04557800293 428744.46875 5.29
202 135.030151367188 79630.6875 0.98
203 135.805206298828 11823.5634765625 0.15
204 136.01416015625 3711513 45.84
205 153.040679931641 8097173.5 100
206 154.024642944336 3409293.75 42.1
207 168.04069519043 26535.353515625 0.33
208
209 RECORD_TITLE: MZ:156.0767 | RT:48.6 | grpid:75 | file:2 | adduct:NA
210 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039
211 AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728
212 XCMS groupid (grpid): 75
213 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
214 PK$NUM_PEAK: 8
215 PK$PEAK: m/z int. rel.int.
216 110.071563720703 33750932 100
217 111.055366516113 157039.265625 0.47
218 112.052490234375 30169.251953125 0.09
219 130.063003540039 383175.625 1.14
220 138.065872192383 63303.015625 0.19
221 139.049819946289 71545.4921875 0.21
222 156.042083740234 2323007.5 6.88
223 156.076721191406 4835160 14.33
224
225 RECORD_TITLE: MZ:158.0924 | RT:44.1 | grpid:77 | file:2 | adduct:NA
226 MS$FOCUSED_ION: PRECURSOR_M/Z 158.092376708984
227 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488
228 XCMS groupid (grpid): 77
229 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
230 PK$NUM_PEAK: 13
231 PK$PEAK: m/z int. rel.int.
232 102.091728210449 38012.30078125 14
233 110.071365356445 5420.17724609375 2
234 112.079177856445 4014.5673828125 1.48
235 112.087257385254 113204.078125 41.71
236 116.070816040039 34744.171875 12.8
237 131.929992675781 2230.50756835938 0.82
238 141.065704345703 4895.40673828125 1.8
239 154.506774902344 2119.57861328125 0.78
240 158.092391967773 271429.09375 100
241 158.154037475586 81701.859375 30.1
242 158.583435058594 2426.4375 0.89
243 159.076904296875 3193.85131835938 1.18
244 159.090621948242 2369.67138671875 0.87
245
246 RECORD_TITLE: MZ:164.9301 | RT:40.2 | grpid:88 | file:1 | adduct:NA
247 MS$FOCUSED_ION: PRECURSOR_M/Z 164.930053710938
248 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702
249 XCMS groupid (grpid): 88
250 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
251 PK$NUM_PEAK: 3
252 PK$PEAK: m/z int. rel.int.
253 113.554153442383 2184.888671875 0.2
254 164.930191040039 1087757.25 100
255 165.09033203125 2780.28442382812 0.26
256
257 RECORD_TITLE: MZ:165.0545 | RT:70.6 | grpid:89 | file:2 | adduct:NA
258 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054458618164
259 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
260 XCMS groupid (grpid): 89
261 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
262 PK$NUM_PEAK: 16
263 PK$PEAK: m/z int. rel.int.
264 100.539291381836 3935.75927734375 0.04
265 103.054618835449 417247.46875 4.08
266 105.044906616211 40683.4765625 0.4
267 107.049537658691 10046.58203125 0.1
268 109.065093994141 317792.625 3.11
269 118.064872741699 5888.3603515625 0.06
270 119.049331665039 4706528.5 46.06
271 120.057350158691 6141.52197265625 0.06
272 121.064956665039 244430.125 2.39
273 123.044151306152 10217871 100
274 137.0595703125 230678.90625 2.26
275 137.070190429688 8523.322265625 0.08
276 147.043930053711 1982656.25 19.4
277 160.074890136719 7089.93896484375 0.07
278 164.070022583008 30664.130859375 0.3
279 165.054534912109 567130.625 5.55
280
281 RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1 | adduct:NA
282 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092178344727
283 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
284 XCMS groupid (grpid): 97
285 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
286 PK$NUM_PEAK: 11
287 PK$PEAK: m/z int. rel.int.
288 107.060668945312 16450.158203125 0.28
289 109.076354980469 971361 16.31
290 121.661956787109 4326.87255859375 0.07
291 124.087051391602 5956593 100
292 125.070938110352 102573.7578125 1.72
293 126.102600097656 31464.376953125 0.53
294 141.993515014648 6673.248046875 0.11
295 152.0810546875 13190.3134765625 0.22
296 153.064743041992 9025.560546875 0.15
297 153.075302124023 6579.4365234375 0.11
298 170.092330932617 1301886.75 21.86
299
300 RECORD_TITLE: MZ:178.0585 | RT:45.4 | grpid:106 | file:1 | adduct:NA
301 MS$FOCUSED_ION: PRECURSOR_M/Z 178.058502197266
302 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
303 XCMS groupid (grpid): 106
304 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
305 PK$NUM_PEAK: 8
306 PK$PEAK: m/z int. rel.int.
307 105.042701721191 18699.494140625 1.23
308 132.053298950195 6451.77587890625 0.42
309 133.037292480469 317993.375 20.91
310 134.069046020508 18599.423828125 1.22
311 139.946014404297 3551.38818359375 0.23
312 160.047637939453 14908.2802734375 0.98
313 161.032012939453 5340.20654296875 0.35
314 178.058624267578 1521016.25 100
315
316 RECORD_TITLE: MZ:182.081 | RT:70.6 | grpid:114 | file:2 | adduct:NA
317 MS$FOCUSED_ION: PRECURSOR_M/Z 182.081039428711
318 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
319 XCMS groupid (grpid): 114
320 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
321 PK$NUM_PEAK: 15
322 PK$PEAK: m/z int. rel.int.
323 103.054618835449 198073.015625 1.2
324 107.049377441406 148026.125 0.9
325 108.081100463867 17804.21484375 0.11
326 109.065116882324 139673.46875 0.85
327 118.065338134766 168543.90625 1.02
328 119.049339294434 5599575.5 34
329 121.064888000488 195145.625 1.18
330 123.044204711914 7696469 46.73
331 136.075637817383 16471685 100
332 137.059722900391 100486.8125 0.61
333 141.053939819336 10540.8369140625 0.06
334 147.0439453125 2737939.75 16.62
335 164.070251464844 15925.1796875 0.1
336 165.054565429688 5599976 34
337 182.081069946289 506954.8125 3.08
338
339 RECORD_TITLE: MZ:189.1232 | RT:49.2 | grpid:127 | file:1 | adduct:NA
340 MS$FOCUSED_ION: PRECURSOR_M/Z 189.123199462891
341 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
342 XCMS groupid (grpid): 127
343 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
344 PK$NUM_PEAK: 11
345 PK$PEAK: m/z int. rel.int.
346 115.086784362793 8240.8359375 2.82
347 116.070785522461 66374.9765625 22.72
348 118.086532592773 292157.0625 100
349 130.086364746094 7183.04931640625 2.46
350 143.118041992188 74548.171875 25.52
351 144.112991333008 34779.625 11.9
352 158.09309387207 4647.126953125 1.59
353 172.108306884766 6683.4912109375 2.29
354 183.845306396484 3709.67822265625 1.27
355 189.123382568359 82376.6484375 28.2
356 189.135848999023 52375.484375 17.93
357
358 RECORD_TITLE: MZ:191.0402 | RT:41.7 | grpid:131 | file:1 | adduct:NA
359 MS$FOCUSED_ION: PRECURSOR_M/Z 191.040191650391
360 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
361 XCMS groupid (grpid): 131
362 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
363 PK$NUM_PEAK: 11
364 PK$PEAK: m/z int. rel.int.
365 102.055397033691 6061.30029296875 0.19
366 111.853385925293 4386.8701171875 0.14
367 115.874839782715 4441.072265625 0.14
368 116.986557006836 4422.6650390625 0.14
369 120.003273010254 7490.83056640625 0.23
370 120.065788269043 36437.609375 1.13
371 130.024032592773 6415.89990234375 0.2
372 133.80451965332 5088.212890625 0.16
373 173.029708862305 610622 18.98
374 191.040267944336 3217774.75 100
375 191.076446533203 999525 31.06
376
377 RECORD_TITLE: MZ:192.0687 | RT:121.8 | grpid:134 | file:2 | adduct:NA
378 MS$FOCUSED_ION: PRECURSOR_M/Z 192.06867980957
379 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
380 XCMS groupid (grpid): 134
381 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
382 PK$NUM_PEAK: 9
383 PK$PEAK: m/z int. rel.int.
384 102.055397033691 3442.68041992188 4.92
385 104.053359985352 70038.1953125 100
386 133.031921386719 29066.0625 41.5
387 144.065444946289 54286.5 77.51
388 146.063888549805 4671.99365234375 6.67
389 150.05842590332 24492.08984375 34.97
390 171.473907470703 2700.43920898438 3.86
391 181.562118530273 2402.322265625 3.43
392 193.007995605469 2239.99389648438 3.2
393
394 RECORD_TITLE: MZ:194.0325 | RT:45.4 | grpid:136 | file:1 | adduct:NA
395 MS$FOCUSED_ION: PRECURSOR_M/Z 194.032531738281
396 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
397 XCMS groupid (grpid): 136
398 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
399 PK$NUM_PEAK: 3
400 PK$PEAK: m/z int. rel.int.
401 103.315864562988 2078.95581054688 54.54
402 158.081451416016 3618.328125 94.92
403 194.032531738281 3812.11279296875 100
404
405 RECORD_TITLE: MZ:200.0405 | RT:44.1 | grpid:143 | file:2 | adduct:NA
406 MS$FOCUSED_ION: PRECURSOR_M/Z 200.040496826172
407 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488
408 XCMS groupid (grpid): 143
409 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
410 PK$NUM_PEAK: 12
411 PK$PEAK: m/z int. rel.int.
412 112.010238647461 2995.43188476562 0.14
413 117.042633056641 5056.5439453125 0.24
414 117.987663269043 71179.4375 3.38
415 123.095741271973 2928.32397460938 0.14
416 127.032501220703 4841.11767578125 0.23
417 132.053314208984 40222.88671875 1.91
418 140.045013427734 2847.90087890625 0.14
419 140.994918823242 43853.734375 2.08
420 154.035140991211 12319.0732421875 0.58
421 182.029663085938 4039.810546875 0.19
422 183.013336181641 3542.32104492188 0.17
423 200.040573120117 2105842.25 100
424
425 RECORD_TITLE: MZ:203.1388 | RT:72.2 | grpid:150 | file:2 | adduct:NA
426 MS$FOCUSED_ION: PRECURSOR_M/Z 203.138793945312
427 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
428 XCMS groupid (grpid): 150
429 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
430 PK$NUM_PEAK: 10
431 PK$PEAK: m/z int. rel.int.
432 110.816787719727 6078.2109375 1.77
433 110.913383483887 5809.0341796875 1.69
434 116.07071685791 9309.0751953125 2.71
435 132.101974487305 343618 100
436 140.107208251953 25047.279296875 7.29
437 157.133499145508 110757.7578125 32.23
438 161.096633911133 10988.53515625 3.2
439 203.110626220703 8525.052734375 2.48
440 203.137939453125 117729.3359375 34.26
441 211.507141113281 6815.84912109375 1.98
442
443 RECORD_TITLE: MZ:204.1228 | RT:56.9 | grpid:152 | file:2 | adduct:NA
444 MS$FOCUSED_ION: PRECURSOR_M/Z 204.122817993164
445 AC$CHROMATOGRAPHY: RETENTION_TIME 56.9384052
446 XCMS groupid (grpid): 152
447 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
448 PK$NUM_PEAK: 11
449 PK$PEAK: m/z int. rel.int.
450 103.039604187012 44728.91015625 0.48
451 103.384941101074 28550.306640625 0.31
452 113.250282287598 26210.8046875 0.28
453 117.074279785156 42779.11328125 0.46
454 126.05517578125 106649.859375 1.14
455 129.07829284668 98631.4765625 1.06
456 144.090408325195 25124.802734375 0.27
457 144.101928710938 1344056.125 14.39
458 145.049514770508 4096653.75 43.86
459 173.963897705078 26845.693359375 0.29
460 204.123001098633 9339472 100
461
462 RECORD_TITLE: MZ:207.0141 | RT:41.8 | grpid:158 | file:2 | adduct:NA
463 MS$FOCUSED_ION: PRECURSOR_M/Z 207.014144897461
464 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645
465 XCMS groupid (grpid): 158
466 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
467 PK$NUM_PEAK: 19
468 PK$PEAK: m/z int. rel.int.
469 102.055213928223 14664.9248046875 10.68
470 104.992233276367 2625.12451171875 1.91
471 120.00316619873 3167.53002929688 2.31
472 120.065727233887 39810.953125 28.98
473 125.714157104492 2278.95581054688 1.66
474 125.770439147949 2413.32568359375 1.76
475 130.049896240234 9405.2138671875 6.85
476 145.133407592773 2169.822265625 1.58
477 146.981994628906 18833.076171875 13.71
478 147.985076904297 12737.52734375 9.27
479 149.018768310547 3681.16088867188 2.68
480 169.94026184082 2372.8515625 1.73
481 177.024551391602 9060.5927734375 6.6
482 189.087188720703 11364.271484375 8.27
483 207.014282226562 137352.125 100
484 207.034118652344 5699.5263671875 4.15
485 207.052230834961 15843.6455078125 11.54
486 207.098617553711 2919.48852539062 2.13
487 207.174377441406 3961.92211914062 2.88
488
489 RECORD_TITLE: MZ:214.0642 | RT:55.4 | grpid:172 | file:2 | adduct:NA
490 MS$FOCUSED_ION: PRECURSOR_M/Z 214.064239501953
491 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188
492 XCMS groupid (grpid): 172
493 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
494 PK$NUM_PEAK: 14
495 PK$PEAK: m/z int. rel.int.
496 100.022003173828 18210.814453125 0.48
497 112.021865844727 105520.359375 2.8
498 112.029098510742 4534.3564453125 0.12
499 127.032608032227 3771385.25 100
500 129.048873901367 9994.1298828125 0.26
501 137.094848632812 40517.13671875 1.07
502 139.032440185547 14027.0390625 0.37
503 141.000549316406 32761.166015625 0.87
504 141.048263549805 10484.16796875 0.28
505 158.02702331543 16497.7265625 0.44
506 170.074661254883 55442.0390625 1.47
507 197.064270019531 5371.8564453125 0.14
508 197.093124389648 3679.029296875 0.1
509 214.064468383789 307880.84375 8.16
510
511 RECORD_TITLE: MZ:218.1385 | RT:89.8 | grpid:180 | file:2 | adduct:NA
512 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138458251953
513 AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544
514 XCMS groupid (grpid): 180
515 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
516 PK$NUM_PEAK: 7
517 PK$PEAK: m/z int. rel.int.
518 134.753372192383 3845.90234375 0.73
519 144.101928710938 78533.609375 14.94
520 159.065155029297 285395.5 54.31
521 175.136749267578 3432.48364257812 0.65
522 210.694976806641 3835.62744140625 0.73
523 218.07666015625 8092.6728515625 1.54
524 218.138702392578 525536.25 100
525
526 RECORD_TITLE: MZ:219.1337 | RT:83.6 | grpid:182 | file:2 | adduct:NA
527 MS$FOCUSED_ION: PRECURSOR_M/Z 219.133697509766
528 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
529 XCMS groupid (grpid): 182
530 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
531 PK$NUM_PEAK: 17
532 PK$PEAK: m/z int. rel.int.
533 105.063270568848 4203.001953125 0.18
534 110.096893310547 4522.54443359375 0.19
535 112.11270904541 5338.60205078125 0.23
536 116.986259460449 5649.759765625 0.24
537 117.06591796875 4515.78662109375 0.19
538 126.091438293457 20249.6015625 0.86
539 128.107208251953 120659.59375 5.12
540 132.101974487305 2357033.25 100
541 133.10124206543 5141.18505859375 0.22
542 155.117614746094 24253.45703125 1.03
543 172.097229003906 28655.04296875 1.22
544 173.128463745117 1074516.375 45.59
545 201.123107910156 142628.015625 6.05
546 203.142913818359 105523.640625 4.48
547 219.134048461914 212437.609375 9.01
548 219.174209594727 327119.375 13.88
549 222.249847412109 3721.74389648438 0.16
550
551 RECORD_TITLE: MZ:227.1135 | RT:47.1 | grpid:199 | file:2 | adduct:NA
552 MS$FOCUSED_ION: PRECURSOR_M/Z 227.113540649414
553 AC$CHROMATOGRAPHY: RETENTION_TIME 47.0589156
554 XCMS groupid (grpid): 199
555 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
556 PK$NUM_PEAK: 26
557 PK$PEAK: m/z int. rel.int.
558 110.071632385254 4015777.25 100
559 112.087242126465 22876.357421875 0.57
560 116.062522888184 5434.8310546875 0.14
561 116.070861816406 226792.078125 5.65
562 122.071510314941 580428.625 14.45
563 128.032089233398 74231.078125 1.85
564 136.086791992188 32750.228515625 0.82
565 138.06608581543 28351.646484375 0.71
566 139.05094909668 6357.27099609375 0.16
567 146.071029663086 81610.0078125 2.03
568 152.081771850586 198174.9375 4.93
569 156.076812744141 1565822.625 38.99
570 164.081832885742 504408.21875 12.56
571 164.141479492188 5804.94580078125 0.14
572 166.061492919922 7163.70751953125 0.18
573 166.097686767578 10044.3232421875 0.25
574 178.063537597656 5560.33203125 0.14
575 180.076644897461 149616.5 3.73
576 181.108612060547 344560.375 8.58
577 185.092254638672 33003.75390625 0.82
578 192.077011108398 102114.21875 2.54
579 198.086807250977 61685.7109375 1.54
580 198.102767944336 5951.31640625 0.15
581 209.104507446289 41406.42578125 1.03
582 210.087265014648 682425.875 16.99
583 227.117202758789 149649.421875 3.73
584
585 RECORD_TITLE: MZ:229.1544 | RT:110.6 | grpid:205 | file:2 | adduct:NA
586 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154403686523
587 AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792
588 XCMS groupid (grpid): 205
589 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
590 PK$NUM_PEAK: 13
591 PK$PEAK: m/z int. rel.int.
592 111.823776245117 3158.60302734375 0.08
593 114.05517578125 133561.359375 3.56
594 114.09156036377 56416.01171875 1.5
595 116.070823669434 34940.0546875 0.93
596 118.086433410645 152664.328125 4.07
597 124.075736999512 150421.125 4.01
598 126.091659545898 21493.138671875 0.57
599 138.091064453125 28345.015625 0.76
600 142.086212158203 1188447.125 31.7
601 155.117919921875 16436.8359375 0.44
602 170.080856323242 60972.6015625 1.63
603 183.112701416016 201120.578125 5.36
604 229.154495239258 3749332.75 100
605
606 RECORD_TITLE: MZ:230.1384 | RT:117 | grpid:206 | file:2 | adduct:NA
607 MS$FOCUSED_ION: PRECURSOR_M/Z 230.138442993164
608 AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448
609 XCMS groupid (grpid): 206
610 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
611 PK$NUM_PEAK: 5
612 PK$PEAK: m/z int. rel.int.
613 103.442092895508 2566.20703125 9.14
614 154.53678894043 2769.9482421875 9.87
615 171.06477355957 25066.97265625 89.31
616 199.904586791992 2728.13745117188 9.72
617 230.13835144043 28067.6171875 100
618
619 RECORD_TITLE: MZ:231.1699 | RT:131.1 | grpid:209 | file:2 | adduct:NA
620 MS$FOCUSED_ION: PRECURSOR_M/Z 231.169860839844
621 AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558
622 XCMS groupid (grpid): 209
623 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
624 PK$NUM_PEAK: 6
625 PK$PEAK: m/z int. rel.int.
626 116.427024841309 2544.30590820312 8.85
627 118.086326599121 28757.314453125 100
628 134.190277099609 2779.22607421875 9.66
629 185.16487121582 11899.6162109375 41.38
630 231.170867919922 12690.720703125 44.13
631 242.216293334961 3109.39599609375 10.81
632
633 RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:1 | adduct:NA
634 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149154663086
635 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
636 XCMS groupid (grpid): 214
637 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
638 PK$NUM_PEAK: 10
639 PK$PEAK: m/z int. rel.int.
640 102.055374145508 86910.296875 28.65
641 120.065704345703 303368.0625 100
642 130.049865722656 77713.6015625 25.62
643 132.102035522461 5361.0576171875 1.77
644 142.122955322266 5992.06689453125 1.98
645 145.37971496582 4975.8681640625 1.64
646 152.107040405273 6148.76708984375 2.03
647 187.143295288086 7237.05029296875 2.39
648 215.139175415039 48739.20703125 16.07
649 233.149841308594 30125.052734375 9.93
650
651 RECORD_TITLE: MZ:244.9538 | RT:41.1 | grpid:234 | file:2 | adduct:NA
652 MS$FOCUSED_ION: PRECURSOR_M/Z 244.953842163086
653 AC$CHROMATOGRAPHY: RETENTION_TIME 41.0984136
654 XCMS groupid (grpid): 234
655 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
656 PK$NUM_PEAK: 9
657 PK$PEAK: m/z int. rel.int.
658 104.992698669434 416298.96875 100
659 104.999923706055 7185.41552734375 1.73
660 134.019241333008 22449.341796875 5.39
661 146.019165039062 4753.09130859375 1.14
662 162.95100402832 3315.03491210938 0.8
663 183.394256591797 2706.86157226562 0.65
664 186.912048339844 68123.859375 16.36
665 186.99592590332 4615.99462890625 1.11
666 204.922622680664 49536.19921875 11.9
667
668 RECORD_TITLE: MZ:245.0764 | RT:83.4 | grpid:235 | file:1 | adduct:NA
669 MS$FOCUSED_ION: PRECURSOR_M/Z 245.076446533203
670 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
671 XCMS groupid (grpid): 235
672 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
673 PK$NUM_PEAK: 8
674 PK$PEAK: m/z int. rel.int.
675 102.847290039062 7233.47998046875 0.33
676 103.039291381836 12718.3603515625 0.58
677 113.034873962402 2177657.75 100
678 115.039009094238 51866.30859375 2.38
679 127.821929931641 6439.4697265625 0.3
680 133.049758911133 79959.2890625 3.67
681 183.691345214844 6732.88623046875 0.31
682 245.160766601562 16266.2109375 0.75
683
684 RECORD_TITLE: MZ:246.1446 | RT:56.2 | grpid:238 | file:2 | adduct:NA
685 MS$FOCUSED_ION: PRECURSOR_M/Z 246.144577026367
686 AC$CHROMATOGRAPHY: RETENTION_TIME 56.1655458
687 XCMS groupid (grpid): 238
688 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
689 PK$NUM_PEAK: 40
690 PK$PEAK: m/z int. rel.int.
691 100.076126098633 13507.232421875 1.34
692 101.071449279785 79448.5546875 7.91
693 101.10791015625 12414.9365234375 1.24
694 102.055488586426 7000.93603515625 0.7
695 105.111312866211 3550.4013671875 0.35
696 111.055686950684 4715.681640625 0.47
697 112.087326049805 31429.337890625 3.13
698 116.071029663086 5825.57421875 0.58
699 117.074378967285 4742.4384765625 0.47
700 117.10237121582 36997.4921875 3.68
701 118.086387634277 61979.0078125 6.17
702 127.533218383789 3126.70092773438 0.31
703 129.102493286133 119557.765625 11.9
704 129.113388061523 17992.248046875 1.79
705 130.049987792969 894460.25 89
706 130.086349487305 163269.09375 16.25
707 130.096298217773 5541.70068359375 0.55
708 138.091659545898 4977.36181640625 0.5
709 138.102569580078 10837.1796875 1.08
710 144.558670043945 3019.34936523438 0.3
711 147.076416015625 1005005 100
712 147.112762451172 190010.625 18.91
713 156.300552368164 3563.12890625 0.35
714 158.09245300293 3216.63720703125 0.32
715 171.076248168945 3413.69702148438 0.34
716 177.550689697266 3003.36254882812 0.3
717 183.11262512207 28672.052734375 2.85
718 190.794464111328 3111.716796875 0.31
719 194.081283569336 3054.80810546875 0.3
720 200.048919677734 17289.095703125 1.72
721 211.143585205078 4624.5439453125 0.46
722 214.018432617188 2903.59130859375 0.29
723 228.133575439453 33692.7421875 3.35
724 229.118698120117 35895.65234375 3.57
725 229.154357910156 6166.2578125 0.61
726 246.05500793457 10908.7216796875 1.09
727 246.14274597168 40747.77734375 4.05
728 246.180313110352 44600.65625 4.44
729 246.202621459961 5074.580078125 0.5
730 262.875 3137.12841796875 0.31
731
732 RECORD_TITLE: MZ:247.1286 | RT:63.1 | grpid:241 | file:2 | adduct:NA
733 MS$FOCUSED_ION: PRECURSOR_M/Z 247.128570556641
734 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
735 XCMS groupid (grpid): 241
736 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
737 PK$NUM_PEAK: 31
738 PK$PEAK: m/z int. rel.int.
739 102.055419921875 13477.2587890625 6.38
740 112.087196350098 21468.986328125 10.16
741 118.086456298828 211227.515625 100
742 129.102722167969 4764.44580078125 2.26
743 130.049957275391 69090.96875 32.71
744 130.086669921875 13241.359375 6.27
745 130.097686767578 65608.203125 31.06
746 130.106018066406 8941.12890625 4.23
747 131.053649902344 63589.81640625 30.1
748 131.089904785156 10938.1142578125 5.18
749 134.044998168945 20733.888671875 9.82
750 138.092834472656 2852.19946289062 1.35
751 147.076293945312 64659.62109375 30.61
752 147.113296508789 17257.7421875 8.17
753 148.060928344727 14010.34765625 6.63
754 148.080200195312 71281.28125 33.75
755 148.11637878418 15297.1376953125 7.24
756 155.117889404297 3927.92236328125 1.86
757 155.703384399414 2784.28930664062 1.32
758 160.034820556641 24992.818359375 11.83
759 164.929946899414 3443.31860351562 1.63
760 169.674926757812 3342.94409179688 1.58
761 183.112823486328 73128.03125 34.62
762 217.056488037109 13811.8203125 6.54
763 229.03271484375 4092.55541992188 1.94
764 229.118270874023 17113.9921875 8.1
765 239.218215942383 3813.77709960938 1.81
766 247.043273925781 11689.3798828125 5.53
767 247.066665649414 4645.0556640625 2.2
768 247.128723144531 19147.109375 9.06
769 247.185501098633 4294.36669921875 2.03
770
771 RECORD_TITLE: MZ:249.0956 | RT:43.9 | grpid:246 | file:1 | adduct:NA
772 MS$FOCUSED_ION: PRECURSOR_M/Z 249.095626831055
773 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
774 XCMS groupid (grpid): 246
775 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
776 PK$NUM_PEAK: 27
777 PK$PEAK: m/z int. rel.int.
778 100.417434692383 3012.53979492188 0.25
779 110.071434020996 52747.71484375 4.38
780 112.03719329834 1204596.875 100
781 112.310897827148 3575.49780273438 0.3
782 120.003074645996 4209.83837890625 0.35
783 120.065299987793 4691.2216796875 0.39
784 125.015129089355 3768.94604492188 0.31
785 130.047882080078 4939.74560546875 0.41
786 132.053253173828 159884.984375 13.27
787 133.03694152832 28776.453125 2.39
788 147.712509155273 3520.52807617188 0.29
789 153.063125610352 8966.9013671875 0.74
790 155.546905517578 4072.21923828125 0.34
791 157.506332397461 3476.060546875 0.29
792 160.048065185547 216563.09375 17.98
793 173.02961730957 17807.7265625 1.48
794 178.05859375 386586.875 32.09
795 187.09553527832 13148.18359375 1.09
796 191.040130615234 161698.859375 13.42
797 191.058059692383 6976.28173828125 0.58
798 191.076446533203 57719.375 4.79
799 193.122222900391 8479.275390625 0.7
800 201.073806762695 8188.94873046875 0.68
801 203.09098815918 35861.9765625 2.98
802 232.06901550293 202170.046875 16.78
803 249.095581054688 864044.125 71.73
804 256.981597900391 3960.87768554688 0.33
805
806 RECORD_TITLE: MZ:253.1517 | RT:131.1 | grpid:254 | file:2 | adduct:NA
807 MS$FOCUSED_ION: PRECURSOR_M/Z 253.151733398438
808 AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558
809 XCMS groupid (grpid): 254
810 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
811 PK$NUM_PEAK: 13
812 PK$PEAK: m/z int. rel.int.
813 107.339874267578 2320.88403320312 2.8
814 110.071655273438 38185.00390625 46.14
815 115.528038024902 2485.31811523438 3
816 124.155448913574 2436.33129882812 2.94
817 140.068161010742 36911.69921875 44.6
818 153.270446777344 2888.85546875 3.49
819 154.083755493164 21753.724609375 26.29
820 157.152938842773 2905.64404296875 3.51
821 169.125030517578 2750.21606445312 3.32
822 193.291427612305 2772.30908203125 3.35
823 212.793746948242 3007.59448242188 3.63
824 235.118835449219 4806.6279296875 5.81
825 253.152038574219 82753.3125 100
826
827 RECORD_TITLE: MZ:260.1601 | RT:64.6 | grpid:268 | file:2 | adduct:NA
828 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422
829 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
830 XCMS groupid (grpid): 268
831 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
832 PK$NUM_PEAK: 26
833 PK$PEAK: m/z int. rel.int.
834 101.071365356445 273174.84375 5.97
835 101.108093261719 12095.40625 0.26
836 102.05549621582 42987.79296875 0.94
837 114.091529846191 6941.03369140625 0.15
838 129.102386474609 280601.75 6.14
839 130.04997253418 4057672.25 88.73
840 130.086303710938 442964.03125 9.69
841 131.118087768555 118152.0234375 2.58
842 143.117980957031 41353.57421875 0.9
843 147.076416015625 4573041.5 100
844 147.112731933594 538298.125 11.77
845 152.067001342773 7151.61181640625 0.16
846 161.092346191406 29531.5859375 0.65
847 166.086578369141 11339.7890625 0.25
848 171.076141357422 8045.1806640625 0.18
849 171.112747192383 8939.115234375 0.2
850 197.129119873047 15188.845703125 0.33
851 208.096954345703 14873.140625 0.33
852 225.121765136719 12162.9677734375 0.27
853 225.160751342773 8003.52099609375 0.18
854 226.107391357422 7962.37255859375 0.17
855 242.185470581055 8664.158203125 0.19
856 243.133361816406 71680.4296875 1.57
857 249.004531860352 8383.3125 0.18
858 260.160278320312 153376.6875 3.35
859 260.196014404297 57948.74609375 1.27
860
861 RECORD_TITLE: MZ:263.1961 | RT:74.5 | grpid:278 | file:2 | adduct:NA
862 MS$FOCUSED_ION: PRECURSOR_M/Z 263.196075439453
863 AC$CHROMATOGRAPHY: RETENTION_TIME 74.45592
864 XCMS groupid (grpid): 278
865 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
866 PK$NUM_PEAK: 12
867 PK$PEAK: m/z int. rel.int.
868 102.054862976074 2515.89672851562 15.73
869 107.425888061523 3018.11962890625 18.88
870 115.45637512207 3103.68212890625 19.41
871 125.070823669434 12441.646484375 77.81
872 132.102188110352 11508.607421875 71.97
873 144.065383911133 3684.8544921875 23.05
874 153.460296630859 2812.95043945312 17.59
875 162.076293945312 5988.267578125 37.45
876 171.07600402832 5756.02001953125 36
877 181.097198486328 4367.5654296875 27.31
878 199.107574462891 15989.814453125 100
879 263.089477539062 2743.9130859375 17.16
880
881 RECORD_TITLE: MZ:265.0696 | RT:46.2 | grpid:282 | file:1 | adduct:NA
882 MS$FOCUSED_ION: PRECURSOR_M/Z 265.069580078125
883 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
884 XCMS groupid (grpid): 282
885 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
886 PK$NUM_PEAK: 23
887 PK$PEAK: m/z int. rel.int.
888 100.917625427246 6046.6025390625 8.42
889 114.893188476562 23901.982421875 33.29
890 120.00350189209 50695.48046875 70.6
891 120.011451721191 4107.23486328125 5.72
892 120.842704772949 2651.08349609375 3.69
893 128.031997680664 10692.1181640625 14.89
894 132.053787231445 2915.28295898438 4.06
895 132.306900024414 2790.7412109375 3.89
896 150.013809204102 3940.181640625 5.49
897 159.014419555664 13139.130859375 18.3
898 164.029174804688 12922.8828125 18
899 168.126541137695 2528.20141601562 3.52
900 177.024536132812 51960.16796875 72.36
901 178.974594116211 3382.53393554688 4.71
902 191.040161132812 40791.80078125 56.81
903 191.076614379883 12475.3291015625 17.37
904 203.040481567383 12859.3427734375 17.91
905 207.014724731445 71808.90625 100
906 207.033813476562 5442.322265625 7.58
907 207.051803588867 15503.8115234375 21.59
908 218.967727661133 12146.615234375 16.92
909 221.051132202148 15837.3603515625 22.05
910 265.072113037109 5118.56787109375 7.13
911
912 RECORD_TITLE: MZ:268.9983 | RT:42.4 | grpid:298 | file:1 | adduct:NA
913 MS$FOCUSED_ION: PRECURSOR_M/Z 268.998260498047
914 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
915 XCMS groupid (grpid): 298
916 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
917 PK$NUM_PEAK: 16
918 PK$PEAK: m/z int. rel.int.
919 104.992698669434 3048620 100
920 112.89591217041 40926.08984375 1.34
921 123.003486633301 4431.7578125 0.15
922 130.049285888672 3339.44555664062 0.11
923 135.772277832031 3055.81420898438 0.1
924 146.018997192383 27313.734375 0.9
925 170.042434692383 11567.099609375 0.38
926 176.162475585938 3204.0498046875 0.11
927 176.406677246094 3311.90942382812 0.11
928 176.992874145508 4265.4697265625 0.14
929 186.912292480469 32750.466796875 1.07
930 186.995330810547 97608.78125 3.2
931 192.990859985352 3744.81689453125 0.12
932 204.922805786133 30499.603515625 1
933 269.039306640625 5043.013671875 0.17
934 269.111785888672 15881.720703125 0.52
935
936 RECORD_TITLE: MZ:271.0771 | RT:43.2 | grpid:301 | file:1 | adduct:NA
937 MS$FOCUSED_ION: PRECURSOR_M/Z 271.077117919922
938 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
939 XCMS groupid (grpid): 301
940 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
941 PK$NUM_PEAK: 12
942 PK$PEAK: m/z int. rel.int.
943 100.798370361328 2806.00366210938 6.63
944 110.071617126465 42341.19921875 100
945 111.075332641602 3045.94897460938 7.19
946 156.077011108398 14964.3564453125 35.34
947 158.032180786133 3290.30541992188 7.77
948 163.617385864258 2439.03857421875 5.76
949 169.657821655273 2572.78466796875 6.08
950 198.061676025391 6039.43798828125 14.26
951 219.839691162109 3130.17553710938 7.39
952 253.066848754883 4060.8232421875 9.59
953 253.091262817383 3481.53759765625 8.22
954 271.077209472656 13609.072265625 32.14
955
956 RECORD_TITLE: MZ:272.1712 | RT:59.1 | grpid:303 | file:1 | adduct:NA
957 MS$FOCUSED_ION: PRECURSOR_M/Z 272.171203613281
958 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
959 XCMS groupid (grpid): 303
960 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
961 PK$NUM_PEAK: 34
962 PK$PEAK: m/z int. rel.int.
963 100.076034545898 19949.189453125 2.17
964 112.087242126465 329485.15625 35.8
965 113.071655273438 4598.30322265625 0.5
966 114.05598449707 3411.90991210938 0.37
967 114.103385925293 3633.01293945312 0.39
968 115.086898803711 33303.1328125 3.62
969 116.070877075195 507324.21875 55.12
970 127.050193786621 6445.1923828125 0.7
971 128.070724487305 7702.47216796875 0.84
972 130.097549438477 21197.5234375 2.3
973 140.08171081543 49894.98046875 5.42
974 141.258346557617 3243.73388671875 0.35
975 144.065307617188 4190.72900390625 0.46
976 151.123031616211 17538.5546875 1.91
977 154.034561157227 3980.0673828125 0.43
978 157.108322143555 116164.6953125 12.62
979 158.092330932617 116809.53125 12.69
980 167.118408203125 5790.71630859375 0.63
981 173.092254638672 4668.1748046875 0.51
982 175.118896484375 520665.75 56.57
983 181.985855102539 15454.2802734375 1.68
984 192.113082885742 19024.90625 2.07
985 194.128997802734 29506.46875 3.21
986 195.11296081543 112700.2421875 12.24
987 196.09651184082 45396.34765625 4.93
988 209.139068603516 5848.64697265625 0.64
989 212.139724731445 4401.76123046875 0.48
990 213.123275756836 305202.9375 33.16
991 226.11799621582 8838.80078125 0.96
992 237.13410949707 6041.72412109375 0.66
993 238.117752075195 52792.4453125 5.74
994 254.160827636719 98623.3671875 10.71
995 255.14485168457 256106.625 27.82
996 272.171356201172 920466.25 100
997
998 RECORD_TITLE: MZ:274.1756 | RT:93.5 | grpid:306 | file:1 | adduct:NA
999 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175598144531
1000 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
1001 XCMS groupid (grpid): 306
1002 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
1003 PK$NUM_PEAK: 6
1004 PK$PEAK: m/z int. rel.int.
1005 101.068878173828 3083.6005859375 1.26
1006 115.086715698242 3843.61743164062 1.57
1007 157.133575439453 244224.890625 100
1008 161.092071533203 185869.75 76.11
1009 161.105804443359 4702.1435546875 1.93
1010 185.128646850586 95068.3203125 38.93
1011
1012 RECORD_TITLE: MZ:277.1027 | RT:35 | grpid:311 | file:2 | adduct:NA
1013 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102661132812
1014 AC$CHROMATOGRAPHY: RETENTION_TIME 34.9703976
1015 XCMS groupid (grpid): 311
1016 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
1017 PK$NUM_PEAK: 23
1018 PK$PEAK: m/z int. rel.int.
1019 102.055404663086 72120.984375 65.76
1020 103.05867767334 48864.07421875 44.55
1021 111.366973876953 2833.31323242188 2.58
1022 130.050003051758 109676.109375 100
1023 131.05354309082 100056.453125 91.23
1024 148.060394287109 86676.734375 79.03
1025 149.064056396484 78624.0078125 71.69
1026 168.065765380859 5124.88134765625 4.67
1027 168.085021972656 3935.74194335938 3.59
1028 169.069152832031 19103.474609375 17.42
1029 171.077941894531 3176.71948242188 2.9
1030 196.0625 2881.5732421875 2.63
1031 196.079696655273 10778.5263671875 9.83
1032 197.063247680664 10964.5751953125 10
1033 200.51123046875 2897.78002929688 2.64
1034 214.089920043945 3769.673828125 3.44
1035 215.074676513672 16016.048828125 14.6
1036 216.662963867188 3348.08642578125 3.05
1037 242.08576965332 19153.349609375 17.46
1038 243.068954467773 3263.1953125 2.98
1039 260.096435546875 13470.7333984375 12.28
1040 261.079376220703 10932.662109375 9.97
1041 278.105987548828 5054.4541015625 4.61
1042
1043 RECORD_TITLE: MZ:279.1005 | RT:63.7 | grpid:313 | file:1 | adduct:NA
1044 MS$FOCUSED_ION: PRECURSOR_M/Z 279.100494384766
1045 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916
1046 XCMS groupid (grpid): 313
1047 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
1048 PK$NUM_PEAK: 27
1049 PK$PEAK: m/z int. rel.int.
1050 102.055374145508 99060.15625 12.22
1051 104.053268432617 810346.25 100
1052 105.037216186523 4860.92724609375 0.6
1053 105.119819641113 3536.46728515625 0.44
1054 121.028755187988 4230.94873046875 0.52
1055 122.060264587402 48331.40625 5.96
1056 130.049957275391 166260.296875 20.52
1057 130.059768676758 5725.16845703125 0.71
1058 131.016021728516 21972.888671875 2.71
1059 133.031845092773 643111.375 79.36
1060 136.075653076172 6655.1328125 0.82
1061 138.59294128418 3106.81518554688 0.38
1062 140.033798217773 4807.77783203125 0.59
1063 140.070190429688 5408.396484375 0.67
1064 142.049545288086 3321.40600585938 0.41
1065 147.306976318359 3170.48095703125 0.39
1066 149.023406982422 131090.984375 16.18
1067 150.058334350586 539588 66.59
1068 153.8173828125 2858.638671875 0.35
1069 167.081314086914 15029.8408203125 1.85
1070 168.065551757812 121723.78125 15.02
1071 170.062957763672 31012.787109375 3.83
1072 185.091812133789 4823.31982421875 0.6
1073 186.126800537109 3235.509765625 0.4
1074 216.06852722168 75573.1875 9.33
1075 262.074645996094 45437.76171875 5.61
1076 279.099304199219 7316.77685546875 0.9
1077
1078 RECORD_TITLE: MZ:280.0488 | RT:70.6 | grpid:315 | file:2 | adduct:NA
1079 MS$FOCUSED_ION: PRECURSOR_M/Z 280.048767089844
1080 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
1081 XCMS groupid (grpid): 315
1082 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
1083 PK$NUM_PEAK: 55
1084 PK$PEAK: m/z int. rel.int.
1085 116.986145019531 90175.0546875 39.39
1086 122.500762939453 2979.67431640625 1.3
1087 126.041282653809 2491.48876953125 1.09
1088 134.996520996094 69683.921875 30.44
1089 135.49528503418 2877.74267578125 1.26
1090 136.076446533203 2825.89599609375 1.23
1091 140.002105712891 17324.423828125 7.57
1092 149.023315429688 6188.7568359375 2.7
1093 150.026840209961 14024.232421875 6.13
1094 153.00715637207 5269.6083984375 2.3
1095 158.012557983398 26838.8359375 11.72
1096 165.993453979492 21357.70703125 9.33
1097 169.017684936523 22446.642578125 9.8
1098 176.023086547852 3675.767578125 1.61
1099 181.017181396484 10685.3251953125 4.67
1100 183.033020019531 17021.66015625 7.43
1101 183.073638916016 4145.4111328125 1.81
1102 184.004364013672 93690.78125 40.92
1103 187.028121948242 27162.12109375 11.86
1104 189.010116577148 3022.36352539062 1.32
1105 192.032958984375 60132.24609375 26.26
1106 194.048858642578 45500.17578125 19.87
1107 196.004333496094 4326.826171875 1.89
1108 197.012634277344 5415.9453125 2.37
1109 199.027328491211 3211.62231445312 1.4
1110 201.04377746582 27710.078125 12.1
1111 202.015289306641 23209.02734375 10.14
1112 206.01237487793 16058.1005859375 7.01
1113 207.020263671875 28911.111328125 12.63
1114 208.028656005859 6188.95556640625 2.7
1115 209.879653930664 2802.0390625 1.22
1116 210.043792724609 56488.05859375 24.67
1117 212.058700561523 40054.265625 17.49
1118 214.049499511719 3524.46118164062 1.54
1119 220.028350830078 27485.8828125 12.01
1120 224.023071289062 51054.2734375 22.3
1121 225.031646728516 4745.40576171875 2.07
1122 233.060745239258 14478.4443359375 6.32
1123 235.028106689453 23754.62109375 10.38
1124 235.074905395508 17054.966796875 7.45
1125 238.038360595703 160082.4375 69.92
1126 242.033233642578 39547.27734375 17.27
1127 247.039764404297 10463.0517578125 4.57
1128 252.053573608398 3761.64624023438 1.64
1129 253.038848876953 11243.70703125 4.91
1130 256.048950195312 228947.234375 100
1131 258.058746337891 2875.9072265625 1.26
1132 260.416839599609 3550.6279296875 1.55
1133 261.054290771484 76607.53125 33.46
1134 274.060211181641 10396.4326171875 4.54
1135 279.064910888672 59201.4765625 25.86
1136 279.905609130859 3107.13793945312 1.36
1137 280.049163818359 13564.6298828125 5.92
1138 280.126281738281 3274.9765625 1.43
1139 302.081359863281 12904.4560546875 5.64
1140
1141 RECORD_TITLE: MZ:281.1525 | RT:75.2 | grpid:320 | file:2 | adduct:NA
1142 MS$FOCUSED_ION: PRECURSOR_M/Z 281.152526855469
1143 AC$CHROMATOGRAPHY: RETENTION_TIME 75.21942
1144 XCMS groupid (grpid): 320
1145 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
1146 PK$NUM_PEAK: 10
1147 PK$PEAK: m/z int. rel.int.
1148 103.054763793945 34028.828125 3.95
1149 119.951507568359 2629.16333007812 0.31
1150 120.081024169922 861520.9375 100
1151 134.045181274414 4133.95068359375 0.48
1152 150.797470092773 2805.65991210938 0.33
1153 153.656585693359 2774.79541015625 0.32
1154 153.720336914062 3543.21435546875 0.41
1155 189.584426879883 3025.72802734375 0.35
1156 221.813919067383 2534.84301757812 0.29
1157 267.996520996094 2868.07666015625 0.33
1158
1159 RECORD_TITLE: MZ:285.0825 | RT:83.6 | grpid:329 | file:2 | adduct:NA
1160 MS$FOCUSED_ION: PRECURSOR_M/Z 285.08251953125
1161 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
1162 XCMS groupid (grpid): 329
1163 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
1164 PK$NUM_PEAK: 14
1165 PK$PEAK: m/z int. rel.int.
1166 102.877166748047 11391.2080078125 0.29
1167 103.039733886719 70818.046875 1.77
1168 108.379875183105 10036.453125 0.25
1169 110.035354614258 195952.484375 4.91
1170 115.039245605469 235067.4375 5.89
1171 128.045989990234 15684.4697265625 0.39
1172 133.049682617188 278702.75 6.98
1173 136.014266967773 390351.4375 9.78
1174 153.040725708008 3993260.75 100
1175 154.024703979492 390008.625 9.77
1176 169.74462890625 11478.4873046875 0.29
1177 276.099914550781 12241.7314453125 0.31
1178 283.922821044922 10031.16015625 0.25
1179 301.9716796875 10684.52734375 0.27
1180
1181 RECORD_TITLE: MZ:287.0512 | RT:43.2 | grpid:332 | file:1 | adduct:NA
1182 MS$FOCUSED_ION: PRECURSOR_M/Z 287.051239013672
1183 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
1184 XCMS groupid (grpid): 332
1185 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
1186 PK$NUM_PEAK: 12
1187 PK$PEAK: m/z int. rel.int.
1188 111.116577148438 2635.97485351562 3.74
1189 113.805793762207 2529.7333984375 3.59
1190 127.086990356445 3527.62426757812 5
1191 160.03483581543 3110.06176757812 4.41
1192 176.903930664062 2737.58935546875 3.88
1193 194.251007080078 2985.20288085938 4.23
1194 200.040542602539 2946.06127929688 4.18
1195 214.034713745117 5480.310546875 7.77
1196 230.111846923828 3778.5263671875 5.36
1197 269.040222167969 2981.3544921875 4.23
1198 287.050201416016 70541.3828125 100
1199 304.021636962891 2973.06982421875 4.21
1200
1201 RECORD_TITLE: MZ:292.1975 | RT:44.8 | grpid:346 | file:2 | adduct:NA
1202 MS$FOCUSED_ION: PRECURSOR_M/Z 292.197509765625
1203 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376
1204 XCMS groupid (grpid): 346
1205 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
1206 PK$NUM_PEAK: 17
1207 PK$PEAK: m/z int. rel.int.
1208 112.08748626709 146886.8125 0.82
1209 112.094039916992 21488.705078125 0.12
1210 113.071746826172 19570.8203125 0.11
1211 114.102615356445 20782.029296875 0.12
1212 115.087265014648 22572.4765625 0.13
1213 116.070877075195 1167010.625 6.51
1214 118.086471557617 17936758 100
1215 130.088272094727 18935.30078125 0.11
1216 130.097534179688 535976.9375 2.99
1217 157.108123779297 159862.4375 0.89
1218 158.092407226562 499801.9375 2.79
1219 173.093551635742 16882.005859375 0.09
1220 175.118896484375 6728599.5 37.51
1221 248.061279296875 26782.0078125 0.15
1222 287.312866210938 15858.4033203125 0.09
1223 303.088562011719 14864.9921875 0.08
1224 309.474395751953 14699.423828125 0.08
1225
1226 RECORD_TITLE: MZ:294.1543 | RT:92.9 | grpid:350 | file:2 | adduct:NA
1227 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154266357422
1228 AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058
1229 XCMS groupid (grpid): 350
1230 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
1231 PK$NUM_PEAK: 46
1232 PK$PEAK: m/z int. rel.int.
1233 100.039398193359 6943.6611328125 1.37
1234 100.112838745117 3517.724609375 0.69
1235 108.044715881348 5075.48486328125 1
1236 109.028762817383 3518.97973632812 0.69
1237 110.060173034668 5335.84228515625 1.05
1238 111.044456481934 7202.50927734375 1.42
1239 112.039627075195 69982.8828125 13.77
1240 114.054962158203 7522.70703125 1.48
1241 115.038757324219 3757.9150390625 0.74
1242 116.107208251953 5378.05078125 1.06
1243 118.049652099609 3018.99682617188 0.59
1244 122.060455322266 4224.17333984375 0.83
1245 125.048110961914 3349.43823242188 0.66
1246 126.054931640625 6800.45947265625 1.34
1247 126.091926574707 2745.97192382812 0.54
1248 127.039161682129 68500.3046875 13.48
1249 128.107284545898 68840.234375 13.55
1250 132.101989746094 188093.140625 37.02
1251 138.054840087891 17720.330078125 3.49
1252 138.091400146484 3979.52783203125 0.78
1253 140.107070922852 13942.1748046875 2.74
1254 143.057708740234 73909.4765625 14.55
1255 144.101989746094 65417.16796875 12.88
1256 145.049468994141 14035.1279296875 2.76
1257 152.106552124023 6772.66015625 1.33
1258 156.065856933594 23545.328125 4.63
1259 161.068115234375 80188.5546875 15.78
1260 163.074829101562 3530.64184570312 0.69
1261 164.107452392578 33111.4296875 6.52
1262 166.049087524414 5023.00244140625 0.99
1263 166.122802734375 5457.59716796875 1.07
1264 168.102172851562 22264.28515625 4.38
1265 170.117309570312 23073.28125 4.54
1266 174.076141357422 5431.16455078125 1.07
1267 174.112564086914 5989.57080078125 1.18
1268 182.117980957031 15173.0595703125 2.99
1269 184.060440063477 6674.87646484375 1.31
1270 194.117584228516 16448.00390625 3.24
1271 202.071670532227 4120.669921875 0.81
1272 210.112442016602 43590.50390625 8.58
1273 212.128082275391 145393.953125 28.62
1274 220.082168579102 22131.724609375 4.36
1275 230.138656616211 508058.0625 100
1276 248.149200439453 51917.765625 10.22
1277 258.133483886719 443114.375 87.22
1278 276.143981933594 392024.59375 77.16
1279
1280 RECORD_TITLE: MZ:295.1283 | RT:76.7 | grpid:353 | file:2 | adduct:NA
1281 MS$FOCUSED_ION: PRECURSOR_M/Z 295.128326416016
1282 AC$CHROMATOGRAPHY: RETENTION_TIME 76.72203
1283 XCMS groupid (grpid): 353
1284 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
1285 PK$NUM_PEAK: 12
1286 PK$PEAK: m/z int. rel.int.
1287 102.055358886719 142350.5625 1.73
1288 103.047714233398 7654.904296875 0.09
1289 103.054664611816 271591.96875 3.3
1290 120.080993652344 8218329 100
1291 130.049957275391 210526.734375 2.56
1292 131.049209594727 34446.6640625 0.42
1293 148.060363769531 533971.5625 6.5
1294 148.891082763672 5547.021484375 0.07
1295 177.852951049805 5688.75244140625 0.07
1296 249.123413085938 14290.17578125 0.17
1297 256.870849609375 6559.6240234375 0.08
1298 295.129028320312 57312.61328125 0.7
1299
1300 RECORD_TITLE: MZ:296.0658 | RT:43.3 | grpid:354 | file:2 | adduct:NA
1301 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065826416016
1302 AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116
1303 XCMS groupid (grpid): 354
1304 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
1305 PK$NUM_PEAK: 25
1306 PK$PEAK: m/z int. rel.int.
1307 102.501098632812 2634.53149414062 2.76
1308 104.107406616211 78233.4765625 82
1309 104.779418945312 2619.09838867188 2.75
1310 120.003631591797 12038.4755859375 12.62
1311 123.053741455078 3649.71142578125 3.83
1312 124.959274291992 3187.64526367188 3.34
1313 134.018905639648 95404.9453125 100
1314 151.04768371582 45033.75 47.2
1315 151.083587646484 11767.1416015625 12.33
1316 152.031875610352 34158.91796875 35.8
1317 164.930053710938 26157.40234375 27.42
1318 168.170883178711 2864.22802734375 3
1319 169.058334350586 41951.765625 43.97
1320 169.094284057617 5771.51220703125 6.05
1321 180.001739501953 3173.91796875 3.33
1322 180.904067993164 15171.927734375 15.9
1323 233.934051513672 3479.39086914062 3.65
1324 235.103302001953 3239.46142578125 3.4
1325 238.991271972656 14557.9658203125 15.26
1326 253.078491210938 6074.93798828125 6.37
1327 280.08935546875 5121.08447265625 5.37
1328 281.074127197266 13575.4345703125 14.23
1329 298.067443847656 8395.75 8.8
1330 298.100677490234 33910.890625 35.54
1331 298.133453369141 5547.06982421875 5.81
1332
1333 RECORD_TITLE: MZ:302.1706 | RT:89.1 | grpid:369 | file:2 | adduct:NA
1334 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170593261719
1335 AC$CHROMATOGRAPHY: RETENTION_TIME 89.058666
1336 XCMS groupid (grpid): 369
1337 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
1338 PK$NUM_PEAK: 11
1339 PK$PEAK: m/z int. rel.int.
1340 111.537490844727 2589.2255859375 0.65
1341 116.070930480957 399363.4375 100
1342 120.955596923828 2879.787109375 0.72
1343 128.070510864258 3172.29931640625 0.79
1344 159.112930297852 57991.0546875 14.52
1345 167.08186340332 4477.3642578125 1.12
1346 171.076034545898 2725.41967773438 0.68
1347 185.092102050781 5634.4248046875 1.41
1348 187.108093261719 27319.478515625 6.84
1349 203.102722167969 98053.7265625 24.55
1350 213.085845947266 4722.02392578125 1.18
1351
1352 RECORD_TITLE: MZ:303.1659 | RT:61.5 | grpid:373 | file:2 | adduct:NA
1353 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165893554688
1354 AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034
1355 XCMS groupid (grpid): 373
1356 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
1357 PK$NUM_PEAK: 41
1358 PK$PEAK: m/z int. rel.int.
1359 101.071395874023 18300.72265625 14.83
1360 110.023971557617 88799.8046875 71.98
1361 110.071678161621 4078.85327148438 3.31
1362 113.108039855957 4713.57666015625 3.82
1363 124.075775146484 4389.90283203125 3.56
1364 127.050109863281 4293.4560546875 3.48
1365 129.065963745117 4180.9111328125 3.39
1366 129.102508544922 11941.1533203125 9.68
1367 130.049957275391 123366.5 100
1368 131.045059204102 29113.298828125 23.6
1369 131.118392944336 12747.1845703125 10.33
1370 138.091598510742 18277.814453125 14.82
1371 141.065948486328 7267.92138671875 5.89
1372 141.102569580078 16653.923828125 13.5
1373 147.076400756836 62051.40625 50.3
1374 152.033843994141 5171.01904296875 4.19
1375 152.070327758789 4126.0048828125 3.34
1376 155.045593261719 5225.84326171875 4.24
1377 155.118270874023 7250.77001953125 5.88
1378 156.029037475586 113651.671875 92.13
1379 157.097305297852 11774.015625 9.54
1380 169.060745239258 11740.919921875 9.52
1381 169.234603881836 2946.80346679688 2.39
1382 170.044723510742 57504.55078125 46.61
1383 172.071853637695 12358.83984375 10.02
1384 173.055679321289 109214.0390625 88.53
1385 182.128372192383 23088.28125 18.72
1386 183.112823486328 70923.25 57.49
1387 186.08821105957 6221.98974609375 5.04
1388 187.071319580078 66795.359375 54.14
1389 190.082260131836 98184.53125 79.59
1390 199.106979370117 6042.24609375 4.9
1391 200.140121459961 12713.0029296875 10.31
1392 204.097839355469 68957.71875 55.9
1393 211.107452392578 22775.44140625 18.46
1394 224.080169677734 4738.3037109375 3.84
1395 226.79020690918 3202.00537109375 2.6
1396 228.13493347168 14781.4248046875 11.98
1397 258.145233154297 13773.197265625 11.16
1398 261.076416015625 4368.72607421875 3.54
1399 285.155242919922 5692.4150390625 4.61
1400
1401 RECORD_TITLE: MZ:306.1654 | RT:60.6 | grpid:379 | file:1 | adduct:NA
1402 MS$FOCUSED_ION: PRECURSOR_M/Z 306.165435791016
1403 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
1404 XCMS groupid (grpid): 379
1405 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
1406 PK$NUM_PEAK: 27
1407 PK$PEAK: m/z int. rel.int.
1408 102.055488586426 3576.6201171875 2.29
1409 106.050354003906 46062.7578125 29.46
1410 114.09162902832 24265.951171875 15.52
1411 116.034889221191 3464.34204101562 2.22
1412 116.070938110352 47780.54296875 30.56
1413 118.086624145508 18764.42578125 12
1414 120.065841674805 5843.3857421875 3.74
1415 125.10701751709 6236.45361328125 3.99
1416 143.081573486328 16498.578125 10.55
1417 145.061111450195 4047.91162109375 2.59
1418 155.11897277832 3734.548828125 2.39
1419 157.060852050781 18543.07421875 11.86
1420 159.112808227539 156353.765625 100
1421 161.092071533203 46908.3671875 30
1422 173.128387451172 70398.625 45.03
1423 175.071090698242 33748.87890625 21.58
1424 183.11262512207 4677.25048828125 2.99
1425 187.107650756836 12120.2392578125 7.75
1426 189.086807250977 20967.38671875 13.41
1427 193.081909179688 63796.453125 40.8
1428 201.123672485352 34563.19140625 22.11
1429 205.117584228516 26845.326171875 17.17
1430 208.270767211914 3350.55541992188 2.14
1431 255.378860473633 3034.83129882812 1.94
1432 276.966583251953 3468.1474609375 2.22
1433 304.058044433594 3342.54663085938 2.14
1434 304.39501953125 3399.11840820312 2.17
1435
1436 RECORD_TITLE: MZ:307.0644 | RT:83.4 | grpid:381 | file:1 | adduct:NA
1437 MS$FOCUSED_ION: PRECURSOR_M/Z 307.064361572266
1438 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
1439 XCMS groupid (grpid): 381
1440 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
1441 PK$NUM_PEAK: 9
1442 PK$PEAK: m/z int. rel.int.
1443 133.049545288086 5159.76806640625 0.38
1444 155.031463623047 6253.12939453125 0.46
1445 156.391296386719 3223.2578125 0.24
1446 174.132141113281 6437.02978515625 0.47
1447 175.02262878418 1363466.75 100
1448 193.032424926758 3446.2578125 0.25
1449 193.298492431641 2871.95751953125 0.21
1450 216.04899597168 22096.67578125 1.62
1451 307.064575195312 124718.9375 9.15
1452
1453 RECORD_TITLE: MZ:310.1391 | RT:64.4 | grpid:390 | file:1 | adduct:NA
1454 MS$FOCUSED_ION: PRECURSOR_M/Z 310.139099121094
1455 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
1456 XCMS groupid (grpid): 390
1457 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
1458 PK$NUM_PEAK: 30
1459 PK$PEAK: m/z int. rel.int.
1460 101.071449279785 48478.1953125 3.65
1461 102.055252075195 7670.65087890625 0.58
1462 107.049453735352 45553.19921875 3.43
1463 118.064765930176 5521.37060546875 0.42
1464 119.049392700195 170980.6875 12.88
1465 129.102386474609 19331.947265625 1.46
1466 130.049987792969 634170.25 47.77
1467 130.086410522461 27528.513671875 2.07
1468 136.075744628906 1327431.125 100
1469 142.047698974609 4177.8212890625 0.31
1470 147.044296264648 79662.3125 6
1471 147.076385498047 580076.5625 43.7
1472 147.112426757812 29871.99609375 2.25
1473 164.070419311523 6033.85009765625 0.45
1474 165.054351806641 4315.41455078125 0.33
1475 171.076309204102 4954.19189453125 0.37
1476 181.097259521484 39991.01171875 3.01
1477 182.080657958984 3655.09594726562 0.28
1478 195.074569702148 17532.904296875 1.32
1479 202.086074829102 6956.16845703125 0.52
1480 208.992401123047 3394.27856445312 0.26
1481 213.083847045898 15632.0244140625 1.18
1482 248.093536376953 5122.92138671875 0.39
1483 258.075561523438 4643.25 0.35
1484 266.110534667969 46120.03125 3.47
1485 274.932250976562 3154.478515625 0.24
1486 276.086181640625 35498.7421875 2.67
1487 293.112335205078 16164.1708984375 1.22
1488 310.14013671875 39121.29296875 2.95
1489 310.173400878906 6785.9521484375 0.51
1490
1491 RECORD_TITLE: MZ:311.1232 | RT:60.6 | grpid:391 | file:1 | adduct:NA
1492 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123229980469
1493 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
1494 XCMS groupid (grpid): 391
1495 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
1496 PK$NUM_PEAK: 32
1497 PK$PEAK: m/z int. rel.int.
1498 102.055267333984 25959.181640625 1.56
1499 103.05436706543 7600.23388671875 0.46
1500 107.049491882324 6836.66650390625 0.41
1501 109.065208435059 5418.91796875 0.33
1502 119.049354553223 371885.4375 22.41
1503 120.052780151367 7634.90185546875 0.46
1504 121.065139770508 9486.77734375 0.57
1505 123.044273376465 666841.75 40.19
1506 130.049957275391 285675.53125 17.22
1507 131.053817749023 35711.140625 2.15
1508 136.075714111328 1659194.25 100
1509 137.061065673828 4383.38623046875 0.26
1510 137.079177856445 113667.5234375 6.85
1511 147.043991088867 318522.1875 19.2
1512 147.076293945312 62146.0859375 3.75
1513 148.047470092773 6516.5263671875 0.39
1514 148.080047607422 35857.18359375 2.16
1515 151.880661010742 4251.25390625 0.26
1516 165.054595947266 1321395.125 79.64
1517 166.294631958008 4826.2314453125 0.29
1518 182.081146240234 536583.5625 32.34
1519 202.086196899414 256501.421875 15.46
1520 202.100662231445 5722.71240234375 0.34
1521 208.105499267578 5755.10595703125 0.35
1522 212.064331054688 61784.80859375 3.72
1523 248.091522216797 136433.484375 8.22
1524 248.334350585938 4942.72265625 0.3
1525 250.001190185547 4457.26806640625 0.27
1526 275.164428710938 4258.0537109375 0.26
1527 290.621398925781 4374.6171875 0.26
1528 294.096374511719 93190.0859375 5.62
1529 311.131652832031 58676.25390625 3.54
1530
1531 RECORD_TITLE: MZ:313.1753 | RT:70.6 | grpid:397 | file:2 | adduct:NA
1532 MS$FOCUSED_ION: PRECURSOR_M/Z 313.175262451172
1533 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
1534 XCMS groupid (grpid): 397
1535 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
1536 PK$NUM_PEAK: 11
1537 PK$PEAK: m/z int. rel.int.
1538 101.525428771973 4244.95068359375 26.63
1539 119.048828125 4152.005859375 26.04
1540 123.043998718262 4032.08984375 25.29
1541 124.907073974609 4038.091796875 25.33
1542 130.359146118164 3944.45581054688 24.74
1543 136.075454711914 9064.216796875 56.86
1544 150.716735839844 4027.36254882812 25.26
1545 165.054809570312 15942.01171875 100
1546 285.324310302734 4988.541015625 31.29
1547 313.157501220703 6084.83349609375 38.17
1548 329.386474609375 3902.72241210938 24.48
1549
1550 RECORD_TITLE: MZ:317.1815 | RT:69.2 | grpid:407 | file:2 | adduct:NA
1551 MS$FOCUSED_ION: PRECURSOR_M/Z 317.181549072266
1552 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026
1553 XCMS groupid (grpid): 407
1554 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
1555 PK$NUM_PEAK: 38
1556 PK$PEAK: m/z int. rel.int.
1557 100.000617980957 2764.93823242188 1.39
1558 101.071342468262 52776.33203125 26.46
1559 110.060340881348 24591.759765625 12.33
1560 116.03458404541 7157.07080078125 3.59
1561 118.086532592773 152523.0625 76.46
1562 125.355590820312 2952.05908203125 1.48
1563 127.08674621582 14919.6650390625 7.48
1564 129.065933227539 16939.873046875 8.49
1565 129.10237121582 7230.80224609375 3.62
1566 129.56950378418 3229.58862304688 1.62
1567 131.117965698242 30788.45703125 15.43
1568 133.050811767578 7192.8984375 3.61
1569 133.060806274414 179811.671875 90.14
1570 138.091247558594 16915.5078125 8.48
1571 143.117614746094 6017.39697265625 3.02
1572 154.09748840332 199481.4375 100
1573 154.110397338867 6653.892578125 3.34
1574 155.015762329102 4930.830078125 2.47
1575 155.081466674805 134560.96875 67.46
1576 155.117370605469 11757.0791015625 5.89
1577 157.133438110352 94024.890625 47.13
1578 172.10791015625 36266.9609375 18.18
1579 182.092483520508 98820.796875 49.54
1580 182.128387451172 56813.08203125 28.48
1581 183.076568603516 32172.50390625 16.13
1582 183.112655639648 61549.1640625 30.85
1583 185.128265380859 24880.546875 12.47
1584 186.087173461914 34429.53125 17.26
1585 187.071228027344 90435.7109375 45.34
1586 189.123641967773 17734.556640625 8.89
1587 200.103057861328 19847.759765625 9.95
1588 200.138961791992 14177.5244140625 7.11
1589 204.097778320312 75055.6953125 37.63
1590 208.096878051758 5119.6318359375 2.57
1591 210.124572753906 14695.6591796875 7.37
1592 225.123199462891 4797.7587890625 2.41
1593 245.35807800293 3679.95971679688 1.84
1594 299.171508789062 68947.8515625 34.56
1595
1596 RECORD_TITLE: MZ:320.1811 | RT:62.9 | grpid:415 | file:1 | adduct:NA
1597 MS$FOCUSED_ION: PRECURSOR_M/Z 320.181091308594
1598 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
1599 XCMS groupid (grpid): 415
1600 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
1601 PK$NUM_PEAK: 30
1602 PK$PEAK: m/z int. rel.int.
1603 101.071365356445 281855.375 20.7
1604 101.206703186035 3570.3681640625 0.26
1605 102.055252075195 27374.044921875 2.01
1606 108.080657958984 4892.19140625 0.36
1607 110.096794128418 54158.46875 3.98
1608 110.366577148438 3414.05200195312 0.25
1609 112.076057434082 25181.931640625 1.85
1610 112.1123046875 27374.921875 2.01
1611 120.065795898438 58136.41796875 4.27
1612 122.827262878418 3484.9326171875 0.26
1613 128.107086181641 210197.671875 15.44
1614 129.102355957031 82072.0234375 6.03
1615 130.049896240234 16937.451171875 1.24
1616 138.091171264648 7357.27392578125 0.54
1617 142.122650146484 7350.7763671875 0.54
1618 155.117385864258 29359.177734375 2.16
1619 157.097015380859 3848.41821289062 0.28
1620 173.128433227539 1361521.5 100
1621 185.092910766602 3295.83618164062 0.24
1622 187.14387512207 13825.490234375 1.02
1623 189.085006713867 4207.75341796875 0.31
1624 196.677001953125 3836.27905273438 0.28
1625 201.123336791992 135561.265625 9.96
1626 201.141998291016 4870.205078125 0.36
1627 207.098205566406 13862.3974609375 1.02
1628 219.133499145508 21399.53125 1.57
1629 221.113983154297 5093.689453125 0.37
1630 241.118682861328 6213.60546875 0.46
1631 259.129089355469 6648.86767578125 0.49
1632 302.170257568359 15380.2099609375 1.13
1633
1634 RECORD_TITLE: MZ:323.0384 | RT:83.4 | grpid:423 | file:1 | adduct:NA
1635 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038360595703
1636 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
1637 XCMS groupid (grpid): 423
1638 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
1639 PK$NUM_PEAK: 4
1640 PK$PEAK: m/z int. rel.int.
1641 129.365707397461 3141.83325195312 52.63
1642 155.72932434082 2785.9228515625 46.67
1643 190.997634887695 3309.103515625 55.44
1644 323.039398193359 5969.2158203125 100
1645
1646 RECORD_TITLE: MZ:326.1472 | RT:97.7 | grpid:429 | file:2 | adduct:NA
1647 MS$FOCUSED_ION: PRECURSOR_M/Z 326.147247314453
1648 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058
1649 XCMS groupid (grpid): 429
1650 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
1651 PK$NUM_PEAK: 8
1652 PK$PEAK: m/z int. rel.int.
1653 110.071594238281 18136.025390625 100
1654 111.771446228027 2785.8037109375 15.36
1655 117.990272521973 2784.25244140625 15.35
1656 156.076690673828 14272.5439453125 78.7
1657 165.825180053711 2898.11499023438 15.98
1658 202.852157592773 3820.03295898438 21.06
1659 255.132080078125 4374.06005859375 24.12
1660 309.125244140625 6484.82861328125 35.76
1661
1662 RECORD_TITLE: MZ:332.1812 | RT:66.1 | grpid:443 | file:2 | adduct:NA
1663 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181213378906
1664 AC$CHROMATOGRAPHY: RETENTION_TIME 66.147648
1665 XCMS groupid (grpid): 443
1666 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
1667 PK$NUM_PEAK: 21
1668 PK$PEAK: m/z int. rel.int.
1669 102.055389404297 43917.640625 27.43
1670 116.071266174316 3441.60864257812 2.15
1671 120.066108703613 6721.34130859375 4.2
1672 130.049896240234 44563.1484375 27.84
1673 140.071151733398 4148.013671875 2.59
1674 140.829498291016 3129.73681640625 1.96
1675 148.060455322266 145551.5625 90.92
1676 157.133605957031 146843.640625 91.73
1677 157.146484375 5521.52978515625 3.45
1678 171.14924621582 160079.421875 100
1679 184.060195922852 4940.064453125 3.09
1680 185.09196472168 5715.46435546875 3.57
1681 185.128387451172 36109.0546875 22.56
1682 199.144058227539 17213.208984375 10.75
1683 201.087432861328 12005.2353515625 7.5
1684 203.150924682617 6211.09521484375 3.88
1685 219.097793579102 77444.078125 48.38
1686 227.102386474609 3936.34204101562 2.46
1687 233.113830566406 20265.533203125 12.66
1688 298.115844726562 3825.31762695312 2.39
1689 332.199829101562 3429.04418945312 2.14
1690
1691 RECORD_TITLE: MZ:334.1393 | RT:121.6 | grpid:450 | file:1 | adduct:NA
1692 MS$FOCUSED_ION: PRECURSOR_M/Z 334.139282226562
1693 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
1694 XCMS groupid (grpid): 450
1695 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
1696 PK$NUM_PEAK: 30
1697 PK$PEAK: m/z int. rel.int.
1698 102.055374145508 34924.125 6.12
1699 115.054656982422 6235.50390625 1.09
1700 117.057525634766 7535.74072265625 1.32
1701 117.070014953613 3981.421875 0.7
1702 118.06526184082 3313.49340820312 0.58
1703 130.050109863281 5298.71533203125 0.93
1704 130.065170288086 154406.5 27.04
1705 132.08088684082 241756.265625 42.34
1706 132.654556274414 3404.462890625 0.6
1707 142.065338134766 21583.1640625 3.78
1708 144.080795288086 226135.8125 39.61
1709 146.03205871582 3363.439453125 0.59
1710 148.061050415039 5300.45068359375 0.93
1711 159.091644287109 570973.625 100
1712 160.075546264648 34526.1875 6.05
1713 170.059982299805 211147.203125 36.98
1714 172.07551574707 4901.2236328125 0.86
1715 182.887130737305 3075.35620117188 0.54
1716 185.055389404297 3717.88793945312 0.65
1717 187.143936157227 3376.67846679688 0.59
1718 188.070907592773 6617.0166015625 1.16
1719 194.829803466797 3063.95654296875 0.54
1720 200.221343994141 3180.76538085938 0.56
1721 271.107147216797 3924.17333984375 0.69
1722 290.107299804688 6318.23876953125 1.11
1723 292.225799560547 2910.02954101562 0.51
1724 299.102294921875 15727.2548828125 2.75
1725 317.113159179688 89027.9609375 15.59
1726 326.211242675781 3113.96240234375 0.55
1727 347.064605712891 3606.46557617188 0.63
1728
1729 RECORD_TITLE: MZ:335.0734 | RT:37.1 | grpid:451 | file:1 | adduct:NA
1730 MS$FOCUSED_ION: PRECURSOR_M/Z 335.073364257812
1731 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878
1732 XCMS groupid (grpid): 451
1733 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
1734 PK$NUM_PEAK: 23
1735 PK$PEAK: m/z int. rel.int.
1736 109.028854370117 77211.3671875 100
1737 112.417579650879 2861.51879882812 3.71
1738 116.994819641113 14928.2919921875 19.33
1739 120.833572387695 2670.53662109375 3.46
1740 124.93717956543 4491.90380859375 5.82
1741 127.038955688477 18605.169921875 24.1
1742 140.010711669922 17025.10546875 22.05
1743 142.948211669922 6705.46044921875 8.68
1744 145.049789428711 6557.4921875 8.49
1745 162.45671081543 3080.2978515625 3.99
1746 163.060287475586 22311.455078125 28.9
1747 164.930374145508 42782.25390625 55.41
1748 173.020812988281 63736.734375 82.55
1749 178.944793701172 22036.150390625 28.54
1750 215.009567260742 14709.431640625 19.05
1751 218.967132568359 51529.28515625 66.74
1752 236.957992553711 29484.544921875 38.19
1753 244.980163574219 4468.62158203125 5.79
1754 261.036590576172 47865.4765625 61.99
1755 273.154998779297 3246.16064453125 4.2
1756 276.924835205078 5296.65771484375 6.86
1757 316.950531005859 7445.36279296875 9.64
1758 335.071899414062 3603.01391601562 4.67
1759
1760 RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2 | adduct:NA
1761 MS$FOCUSED_ION: PRECURSOR_M/Z 347.192016601562
1762 AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304
1763 XCMS groupid (grpid): 479
1764 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
1765 PK$NUM_PEAK: 51
1766 PK$PEAK: m/z int. rel.int.
1767 101.071464538574 86710.421875 15.64
1768 102.055419921875 16750.51171875 3.02
1769 106.050262451172 326808.28125 58.94
1770 110.024299621582 4180.4189453125 0.75
1771 111.054672241211 4446.888671875 0.8
1772 112.03987121582 15317.3837890625 2.76
1773 113.071136474609 5033.79931640625 0.91
1774 113.107872009277 7782.1552734375 1.4
1775 119.027214050293 5185.5869140625 0.94
1776 120.065795898438 47101.57421875 8.49
1777 124.076080322266 8508.0908203125 1.53
1778 124.112075805664 3781.13989257812 0.68
1779 129.065963745117 336905.34375 60.76
1780 130.049957275391 153014.78125 27.6
1781 133.06120300293 4344.95849609375 0.78
1782 136.039505004883 41360.9375 7.46
1783 136.061737060547 77739.6875 14.02
1784 138.090881347656 25728.29296875 4.64
1785 141.066192626953 19321.017578125 3.48
1786 141.10237121582 25214.966796875 4.55
1787 152.106796264648 44305.04296875 7.99
1788 154.049896240234 38068.2109375 6.87
1789 155.117980957031 19165.912109375 3.46
1790 157.060729980469 32097.42578125 5.79
1791 169.133544921875 71929.4453125 12.97
1792 171.075973510742 31011.087890625 5.59
1793 173.128509521484 4554.48291015625 0.82
1794 175.070938110352 34309.6171875 6.19
1795 182.044403076172 6395.119140625 1.15
1796 183.112976074219 83536.6484375 15.07
1797 196.144378662109 554486.625 100
1798 197.128356933594 462486.3125 83.41
1799 199.071243286133 54419.57421875 9.81
1800 200.055435180664 47453.04296875 8.56
1801 200.139434814453 25883.7109375 4.67
1802 201.124267578125 5971.03466796875 1.08
1803 211.107833862305 49542.984375 8.93
1804 214.154830932617 220224.4375 39.72
1805 216.097778320312 174523.84375 31.47
1806 217.081726074219 241583.046875 43.57
1807 219.135192871094 7421.40869140625 1.34
1808 224.13932800293 100327.328125 18.09
1809 225.122940063477 34235.1484375 6.17
1810 228.133651733398 48658.98046875 8.78
1811 234.107971191406 83230.9140625 15.01
1812 242.149429321289 16705.0546875 3.01
1813 243.133178710938 7099.02587890625 1.28
1814 311.170501708984 15094.2666015625 2.72
1815 312.156188964844 22827.654296875 4.12
1816 329.181121826172 67683.03125 12.21
1817 330.1669921875 13961.8564453125 2.52
1818
1819 RECORD_TITLE: MZ:352.0628 | RT:113 | grpid:488 | file:2 | adduct:NA
1820 MS$FOCUSED_ION: PRECURSOR_M/Z 352.062805175781
1821 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
1822 XCMS groupid (grpid): 488
1823 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
1824 PK$NUM_PEAK: 36
1825 PK$PEAK: m/z int. rel.int.
1826 102.055854797363 3649.76806640625 0.58
1827 105.000877380371 21843.5390625 3.46
1828 105.978240966797 16929.64453125 2.68
1829 114.001205444336 5401.21875 0.86
1830 115.332595825195 2863.03198242188 0.45
1831 117.995635986328 6680.578125 1.06
1832 120.929710388184 3742.619140625 0.59
1833 122.027206420898 630996.9375 100
1834 129.065841674805 5467.37353515625 0.87
1835 130.049880981445 89298.3984375 14.15
1836 133.97380065918 3322.43627929688 0.53
1837 147.075790405273 4942.33642578125 0.78
1838 153.065643310547 21011.271484375 3.33
1839 155.081329345703 15498.724609375 2.46
1840 159.021469116211 4183.79833984375 0.66
1841 166.08576965332 15743.5009765625 2.5
1842 177.983581542969 3330.93481445312 0.53
1843 177.998931884766 94394.7890625 14.96
1844 181.060760498047 15360.033203125 2.43
1845 182.955184936523 3090.01928710938 0.49
1846 185.037857055664 70349.6328125 11.15
1847 186.021575927734 4229.36962890625 0.67
1848 187.98405456543 6168.15185546875 0.98
1849 195.025466918945 167427.5 26.53
1850 196.985687255859 3185.62890625 0.5
1851 199.071365356445 32294.99609375 5.12
1852 200.077560424805 3179.97290039062 0.5
1853 205.993682861328 15178.85546875 2.41
1854 214.438735961914 3650.29370117188 0.58
1855 223.020294189453 87710.484375 13.9
1856 231.043258666992 262361.84375 41.58
1857 255.20866394043 3233.64282226562 0.51
1858 265.029479980469 3436.65844726562 0.54
1859 289.030517578125 27543.3359375 4.37
1860 335.035797119141 7070.41162109375 1.12
1861 352.061828613281 13867.8984375 2.2
1862
1863 RECORD_TITLE: MZ:361.1388 | RT:70.6 | grpid:513 | file:2 | adduct:NA
1864 MS$FOCUSED_ION: PRECURSOR_M/Z 361.138793945312
1865 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
1866 XCMS groupid (grpid): 513
1867 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
1868 PK$NUM_PEAK: 85
1869 PK$PEAK: m/z int. rel.int.
1870 100.039588928223 12111.5087890625 4.67
1871 107.049629211426 4299.3486328125 1.66
1872 110.023170471191 3329.40161132812 1.28
1873 113.107704162598 4920.34716796875 1.9
1874 116.034530639648 7970.45849609375 3.07
1875 116.070457458496 3458.05126953125 1.33
1876 116.985847473145 13577.693359375 5.23
1877 119.073257446289 52893.6640625 20.38
1878 130.049957275391 20132.3671875 7.76
1879 133.060897827148 144405.171875 55.65
1880 134.060043334961 17994.07421875 6.93
1881 134.981506347656 5619.01708984375 2.17
1882 135.068466186523 23966.64453125 9.24
1883 138.09162902832 13969.5419921875 5.38
1884 141.102188110352 37979.31640625 14.64
1885 143.118011474609 7567.67626953125 2.92
1886 147.076568603516 19166.4921875 7.39
1887 155.117233276367 6305.6201171875 2.43
1888 156.102005004883 36974.96875 14.25
1889 158.013305664062 4057.98681640625 1.56
1890 165.070190429688 5099.9306640625 1.97
1891 171.112991333008 4143.97216796875 1.6
1892 173.092239379883 15757.16796875 6.07
1893 179.085739135742 7024.31640625 2.71
1894 181.064788818359 5268.21240234375 2.03
1895 181.101837158203 5614.2802734375 2.16
1896 183.080139160156 12282.3447265625 4.73
1897 183.113555908203 29961.744140625 11.55
1898 184.096923828125 12666.150390625 4.88
1899 187.075881958008 4133.361328125 1.59
1900 187.142852783203 3805.51293945312 1.47
1901 188.072265625 11006.3916015625 4.24
1902 189.04345703125 4672.9296875 1.8
1903 191.085342407227 22742.767578125 8.76
1904 194.072357177734 13341.189453125 5.14
1905 195.080490112305 19792.763671875 7.63
1906 201.123229980469 259482.203125 100
1907 207.079467773438 39465.890625 15.21
1908 209.096343994141 56589.96875 21.81
1909 210.067993164062 4406.3505859375 1.7
1910 211.075164794922 20023.044921875 7.72
1911 213.090377807617 18122.58984375 6.98
1912 215.072402954102 3484.60229492188 1.34
1913 219.079452514648 26361.6953125 10.16
1914 221.060852050781 4412.328125 1.7
1915 222.067459106445 3540.63134765625 1.36
1916 223.074951171875 7758.408203125 2.99
1917 224.080169677734 7972.9208984375 3.07
1918 225.090362548828 25800.498046875 9.94
1919 229.083251953125 3768.3662109375 1.45
1920 229.118225097656 12735.6953125 4.91
1921 230.070190429688 5364.15283203125 2.07
1922 235.075057983398 126146.1484375 48.61
1923 237.090667724609 160906.78125 62.01
1924 239.069213867188 14495.7060546875 5.59
1925 240.101486206055 4774.25439453125 1.84
1926 241.085800170898 46825.71484375 18.05
1927 242.118072509766 7847.2568359375 3.02
1928 248.07975769043 6978.37646484375 2.69
1929 248.124008178711 5452.91552734375 2.1
1930 252.101409912109 75927.4921875 29.26
1931 253.086029052734 26955.53515625 10.39
1932 254.117233276367 172187.140625 66.36
1933 256.095886230469 16094.89453125 6.2
1934 256.129821777344 3579.3505859375 1.38
1935 257.084869384766 6229.66748046875 2.4
1936 263.070037841797 17579.080078125 6.77
1937 265.084991455078 22661.712890625 8.73
1938 269.128082275391 117529.4765625 45.29
1939 270.111968994141 75451.5546875 29.08
1940 271.095458984375 6631.2734375 2.56
1941 280.097412109375 8217.4287109375 3.17
1942 281.081176757812 37312.8984375 14.38
1943 281.109832763672 5784.72265625 2.23
1944 283.096374511719 65701.3984375 25.32
1945 298.107055664062 90345.890625 34.82
1946 299.091491699219 8044.08203125 3.1
1947 300.122497558594 13494.9658203125 5.2
1948 315.133636474609 233480.109375 89.98
1949 316.117401123047 35712.87890625 13.76
1950 319.153411865234 5623.4189453125 2.17
1951 327.087799072266 5716.10888671875 2.2
1952 343.513671875 4175.29833984375 1.61
1953 344.113220214844 18831.517578125 7.26
1954 361.139190673828 34313.515625 13.22
1955
1956 RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:1 | adduct:NA
1957 MS$FOCUSED_ION: PRECURSOR_M/Z 362.191528320312
1958 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
1959 XCMS groupid (grpid): 515
1960 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
1961 PK$NUM_PEAK: 22
1962 PK$PEAK: m/z int. rel.int.
1963 101.071388244629 21639.20703125 9.06
1964 102.055397033691 133039.03125 55.68
1965 116.071235656738 6828.22705078125 2.86
1966 120.065765380859 130987.234375 54.82
1967 130.049713134766 31560.658203125 13.21
1968 140.070526123047 15615.0712890625 6.53
1969 142.122497558594 13916.052734375 5.82
1970 143.118209838867 4314.509765625 1.81
1971 148.060516357422 5441.0029296875 2.28
1972 152.107116699219 3751.466796875 1.57
1973 170.118240356445 7807.0615234375 3.27
1974 185.091690063477 8135.95751953125 3.4
1975 187.144073486328 89444.8828125 37.43
1976 197.12907409668 16842.912109375 7.05
1977 213.086547851562 81395.3359375 34.06
1978 215.138931274414 238945.421875 100
1979 231.097518920898 133114.140625 55.71
1980 231.119110107422 6252.3779296875 2.62
1981 231.143371582031 3239.9208984375 1.36
1982 242.328903198242 3181.13891601562 1.33
1983 243.133941650391 51009.54296875 21.35
1984 249.107604980469 10863.931640625 4.55
1985
1986 RECORD_TITLE: MZ:363.1544 | RT:69.7 | grpid:518 | file:1 | adduct:NA
1987 MS$FOCUSED_ION: PRECURSOR_M/Z 363.154388427734
1988 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
1989 XCMS groupid (grpid): 518
1990 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
1991 PK$NUM_PEAK: 16
1992 PK$PEAK: m/z int. rel.int.
1993 100.313407897949 6955.587890625 2.46
1994 103.620452880859 5906.43359375 2.09
1995 119.049507141113 64195.64453125 22.75
1996 120.495223999023 7355.00341796875 2.61
1997 123.044242858887 108771.984375 38.55
1998 124.589881896973 6751.685546875 2.39
1999 136.07568359375 282181.375 100
2000 147.044326782227 42011.515625 14.89
2001 152.85009765625 7171.017578125 2.54
2002 165.054473876953 226403.40625 80.23
2003 182.081146240234 131745.671875 46.69
2004 215.139312744141 8024.45361328125 2.84
2005 216.112915039062 12873.7197265625 4.56
2006 216.143112182617 8893.7724609375 3.15
2007 351.907806396484 7833.08203125 2.78
2008 362.615264892578 7317.9599609375 2.59
2009
2010 RECORD_TITLE: MZ:369.1532 | RT:118.6 | grpid:537 | file:2 | adduct:NA
2011 MS$FOCUSED_ION: PRECURSOR_M/Z 369.153167724609
2012 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076
2013 XCMS groupid (grpid): 537
2014 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
2015 PK$NUM_PEAK: 5
2016 PK$PEAK: m/z int. rel.int.
2017 113.532424926758 3462.68896484375 100
2018 117.139762878418 3111.56518554688 89.86
2019 141.411041259766 2775.10424804688 80.14
2020 159.579620361328 2853.40112304688 82.4
2021 165.934677124023 2729.99926757812 78.84
2022
2023 RECORD_TITLE: MZ:375.187 | RT:51.4 | grpid:551 | file:1 | adduct:NA
2024 MS$FOCUSED_ION: PRECURSOR_M/Z 375.186950683594
2025 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
2026 XCMS groupid (grpid): 551
2027 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
2028 PK$NUM_PEAK: 50
2029 PK$PEAK: m/z int. rel.int.
2030 100.076095581055 4223.64794921875 4.36
2031 101.071472167969 21753.130859375 22.46
2032 102.05534362793 50440.78515625 52.09
2033 104.107398986816 47196.265625 48.74
2034 110.071533203125 4443.50634765625 4.59
2035 114.220054626465 3213.68969726562 3.32
2036 116.03475189209 3196.67041015625 3.3
2037 117.10285949707 6121.96826171875 6.32
2038 118.086524963379 16217.6533203125 16.75
2039 125.000282287598 4368.8046875 4.51
2040 129.066009521484 18012.0546875 18.6
2041 130.04997253418 96838.703125 100
2042 131.118087768555 30397.408203125 31.39
2043 133.060836791992 42877.125 44.28
2044 134.044967651367 25365.65625 26.19
2045 136.039611816406 6515.16064453125 6.73
2046 138.091369628906 3963.455078125 4.09
2047 143.117660522461 5864.55029296875 6.06
2048 147.076461791992 83375.03125 86.1
2049 148.060440063477 4635.51611328125 4.79
2050 155.119430541992 3334.48291015625 3.44
2051 164.034393310547 3762.45971679688 3.89
2052 164.381927490234 3705.5849609375 3.83
2053 166.0859375 4228.22705078125 4.37
2054 181.061477661133 14544.5859375 15.02
2055 182.04411315918 6492.74072265625 6.7
2056 183.112747192383 29747.037109375 30.72
2057 185.055297851562 24151.201171875 24.94
2058 198.331970214844 3221.4560546875 3.33
2059 199.071716308594 14453.8740234375 14.93
2060 200.139236450195 3833.708984375 3.96
2061 201.123031616211 18128.90625 18.72
2062 203.066314697266 4801.16162109375 4.96
2063 208.095642089844 3760.8115234375 3.88
2064 211.107971191406 7991.84423828125 8.25
2065 212.102645874023 5930.95654296875 6.12
2066 215.139282226562 55490.32421875 57.3
2067 226.081939697266 4692.2080078125 4.85
2068 227.065521240234 37410.06640625 38.63
2069 228.050659179688 14183.55078125 14.65
2070 228.134399414062 6825.44970703125 7.05
2071 229.118469238281 7639.3603515625 7.89
2072 243.133636474609 7807.06982421875 8.06
2073 244.092803955078 65509.8125 67.65
2074 245.076950073242 60033.27734375 61.99
2075 258.109161376953 24368.775390625 25.16
2076 262.103668212891 46524.4375 48.04
2077 272.436157226562 3337.22216796875 3.45
2078 370.075561523438 3940.17626953125 4.07
2079 375.224273681641 4388.0234375 4.53
2080
2081 RECORD_TITLE: MZ:394.1604 | RT:112 | grpid:596 | file:1 | adduct:NA
2082 MS$FOCUSED_ION: PRECURSOR_M/Z 394.160400390625
2083 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
2084 XCMS groupid (grpid): 596
2085 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
2086 PK$NUM_PEAK: 17
2087 PK$PEAK: m/z int. rel.int.
2088 102.766708374023 3929.609375 7.41
2089 117.806762695312 3366.19604492188 6.35
2090 118.686012268066 3622.3388671875 6.83
2091 123.743171691895 3217.89379882812 6.07
2092 125.071006774902 5570.35595703125 10.5
2093 128.317962646484 2899.56469726562 5.47
2094 136.075881958008 20010.845703125 37.73
2095 155.045272827148 3647.17114257812 6.88
2096 165.054244995117 5754.60986328125 10.85
2097 167.081008911133 6179.26220703125 11.65
2098 175.066543579102 3524.22631835938 6.64
2099 185.092147827148 53042.44140625 100
2100 196.061447143555 4606.38916015625 8.68
2101 213.08674621582 5382.7021484375 10.15
2102 279.134704589844 22566.8359375 42.54
2103 317.111999511719 7535.61669921875 14.21
2104 359.123138427734 5193.3125 9.79
2105
2106 RECORD_TITLE: MZ:401.0603 | RT:34 | grpid:612 | file:1 | adduct:NA
2107 MS$FOCUSED_ION: PRECURSOR_M/Z 401.060302734375
2108 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
2109 XCMS groupid (grpid): 612
2110 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
2111 PK$NUM_PEAK: 21
2112 PK$PEAK: m/z int. rel.int.
2113 116.995132446289 136892.984375 1.66
2114 124.999984741211 42946.36328125 0.52
2115 136.999877929688 238328.71875 2.89
2116 140.010681152344 93211.8828125 1.13
2117 140.528503417969 8499.00390625 0.1
2118 155.010330200195 8256080.5 100
2119 173.020904541016 679665.5625 8.23
2120 173.036026000977 18195.396484375 0.22
2121 178.950942993164 31425.779296875 0.38
2122 196.037170410156 44366.0078125 0.54
2123 201.402801513672 7493.45556640625 0.09
2124 211.03645324707 526844.25 6.38
2125 213.640502929688 9425.62890625 0.11
2126 216.965560913086 144223.203125 1.75
2127 229.04704284668 521291.78125 6.31
2128 234.9765625 620313.9375 7.51
2129 247.057693481445 135150.9375 1.64
2130 291.002990722656 192032.71875 2.33
2131 309.012908935547 35465.66796875 0.43
2132 311.400085449219 10430.2568359375 0.13
2133 376.881713867188 8704.376953125 0.11
2134
2135 RECORD_TITLE: MZ:404.1418 | RT:126.4 | grpid:618 | file:2 | adduct:NA
2136 MS$FOCUSED_ION: PRECURSOR_M/Z 404.141845703125
2137 AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198
2138 XCMS groupid (grpid): 618
2139 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
2140 PK$NUM_PEAK: 6
2141 PK$PEAK: m/z int. rel.int.
2142 136.061737060547 186923.140625 67.72
2143 137.045791625977 276035.78125 100
2144 149.350723266602 2960.25122070312 1.07
2145 155.559341430664 3138.55590820312 1.14
2146 207.745498657227 2866.4462890625 1.04
2147 305.455352783203 3670.34033203125 1.33
2148
2149 RECORD_TITLE: MZ:407.2017 | RT:72.2 | grpid:625 | file:2 | adduct:NA
2150 MS$FOCUSED_ION: PRECURSOR_M/Z 407.20166015625
2151 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
2152 XCMS groupid (grpid): 625
2153 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
2154 PK$NUM_PEAK: 31
2155 PK$PEAK: m/z int. rel.int.
2156 102.055419921875 29241.109375 5.9
2157 104.053215026855 36839.7578125 7.44
2158 109.02864074707 18452.52734375 3.72
2159 111.270988464355 3561.50805664062 0.72
2160 116.052536010742 3233.939453125 0.65
2161 116.070777893066 13699.947265625 2.77
2162 126.055152893066 96099.703125 19.4
2163 127.451728820801 3604.42553710938 0.73
2164 130.050262451172 4331.92431640625 0.87
2165 132.102096557617 40127.29296875 8.1
2166 138.054977416992 495429.3125 100
2167 143.08235168457 5169.75390625 1.04
2168 144.0654296875 110722.25 22.35
2169 144.076126098633 5807.7001953125 1.17
2170 159.075912475586 12614.484375 2.55
2171 161.074722290039 4780.4208984375 0.96
2172 163.027908325195 3617.16259765625 0.73
2173 168.065414428711 104829.1171875 21.16
2174 171.076583862305 7918.15283203125 1.6
2175 173.12809753418 6250.19384765625 1.26
2176 179.168167114258 3541.37573242188 0.71
2177 186.075805664062 92374.96875 18.65
2178 187.071105957031 19836.36328125 4
2179 189.06901550293 20552.5390625 4.15
2180 189.086181640625 6041.65234375 1.22
2181 201.086990356445 23055.71875 4.65
2182 270.140502929688 3485.42749023438 0.7
2183 276.108459472656 36373.86328125 7.34
2184 293.534423828125 3759.82836914062 0.76
2185 302.942840576172 3783.8955078125 0.76
2186 344.885498046875 3337.09936523438 0.67
2187
2188 RECORD_TITLE: MZ:414.2344 | RT:113.6 | grpid:641 | file:1 | adduct:NA
2189 MS$FOCUSED_ION: PRECURSOR_M/Z 414.234375
2190 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
2191 XCMS groupid (grpid): 641
2192 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
2193 PK$NUM_PEAK: 11
2194 PK$PEAK: m/z int. rel.int.
2195 101.072120666504 3460.662109375 2.89
2196 130.050003051758 23700.412109375 19.76
2197 143.118316650391 6467.0634765625 5.39
2198 147.076400756836 57435.73046875 47.89
2199 171.114654541016 3607.89379882812 3.01
2200 187.107620239258 12488.6435546875 10.41
2201 212.347091674805 2953.01245117188 2.46
2202 227.102462768555 13762.5078125 11.47
2203 244.129257202148 119940.1875 100
2204 291.886047363281 3740.046875 3.12
2205 299.767974853516 4064.77465820312 3.39
2206
2207 RECORD_TITLE: MZ:417.2086 | RT:77.5 | grpid:651 | file:2 | adduct:NA
2208 MS$FOCUSED_ION: PRECURSOR_M/Z 417.208648681641
2209 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
2210 XCMS groupid (grpid): 651
2211 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
2212 PK$NUM_PEAK: 50
2213 PK$PEAK: m/z int. rel.int.
2214 101.071632385254 21183.01171875 8.79
2215 110.024345397949 4356.50732421875 1.81
2216 115.050491333008 95092.8828125 39.44
2217 115.058029174805 5113.0302734375 2.12
2218 125.035163879395 3798.44970703125 1.58
2219 128.03466796875 7057.6240234375 2.93
2220 129.066192626953 14344.888671875 5.95
2221 132.076797485352 241117.15625 100
2222 136.039596557617 19952.20703125 8.27
2223 138.091293334961 7483.42236328125 3.1
2224 139.050628662109 14222.2255859375 5.9
2225 139.131530761719 3395.9853515625 1.41
2226 153.06575012207 6803.0126953125 2.82
2227 156.076614379883 6305.38037109375 2.62
2228 164.034301757812 8484.1953125 3.52
2229 167.044952392578 8397.5390625 3.48
2230 170.983276367188 3608.68090820312 1.5
2231 181.060546875 27577.30859375 11.44
2232 182.129257202148 23290.46875 9.66
2233 183.112838745117 27057.6171875 11.22
2234 183.282043457031 3755.23095703125 1.56
2235 184.071365356445 23913.513671875 9.92
2236 185.092208862305 13970.9443359375 5.79
2237 198.087966918945 5590.96142578125 2.32
2238 201.086441040039 5095.77099609375 2.11
2239 209.055572509766 59876.9453125 24.83
2240 211.107772827148 12975.3623046875 5.38
2241 213.087799072266 5400.66064453125 2.24
2242 215.114074707031 5145.68017578125 2.13
2243 220.108795166016 14700.2373046875 6.1
2244 221.093078613281 4728.6259765625 1.96
2245 226.082061767578 96564.5859375 40.05
2246 226.604354858398 3716.79638671875 1.54
2247 237.134994506836 4390.27392578125 1.82
2248 238.118011474609 13940.3623046875 5.78
2249 243.108535766602 103141.328125 42.78
2250 263.102355957031 24783.052734375 10.28
2251 266.114227294922 19456.26953125 8.07
2252 279.144805908203 32799.67578125 13.6
2253 280.128326416016 29510.955078125 12.24
2254 283.140472412109 6341.9501953125 2.63
2255 285.156372070312 5746.60009765625 2.38
2256 303.174591064453 3790.90161132812 1.57
2257 304.180053710938 17383.96875 7.21
2258 308.125305175781 15675.556640625 6.5
2259 324.118499755859 8504.177734375 3.53
2260 325.152770996094 6104.4619140625 2.53
2261 342.175933837891 6313.189453125 2.62
2262 372.336669921875 3619.55493164062 1.5
2263 382.172210693359 4940.5458984375 2.05
2264
2265 RECORD_TITLE: MZ:422.249 | RT:77.3 | grpid:661 | file:1 | adduct:NA
2266 MS$FOCUSED_ION: PRECURSOR_M/Z 422.2490234375
2267 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
2268 XCMS groupid (grpid): 661
2269 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
2270 PK$NUM_PEAK: 11
2271 PK$PEAK: m/z int. rel.int.
2272 102.055618286133 3558.69995117188 20.47
2273 120.081420898438 3910.62768554688 22.49
2274 132.10188293457 4685.72998046875 26.95
2275 139.996002197266 3161.169921875 18.18
2276 164.107666015625 5133.0185546875 29.52
2277 169.504211425781 3314.57250976562 19.06
2278 230.140182495117 3358.00244140625 19.31
2279 241.255187988281 3994.02172851562 22.97
2280 243.135986328125 4222.09765625 24.28
2281 339.154357910156 17388.83984375 100
2282 387.176788330078 4423.681640625 25.44
2283
2284 RECORD_TITLE: MZ:423.1868 | RT:84.2 | grpid:664 | file:1 | adduct:NA
2285 MS$FOCUSED_ION: PRECURSOR_M/Z 423.186798095703
2286 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
2287 XCMS groupid (grpid): 664
2288 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
2289 PK$NUM_PEAK: 25
2290 PK$PEAK: m/z int. rel.int.
2291 101.071411132812 46732.83203125 5.16
2292 102.055374145508 88983.625 9.83
2293 103.054443359375 24983.80859375 2.76
2294 105.530052185059 3419.52978515625 0.38
2295 110.183616638184 3628.88647460938 0.4
2296 120.081016540527 905217.25 100
2297 129.066268920898 31941.962890625 3.53
2298 130.049987792969 396376.3125 43.79
2299 131.049407958984 5914.91162109375 0.65
2300 147.076416015625 280807.375 31.02
2301 172.265274047852 3955.26342773438 0.44
2302 186.091079711914 48435.109375 5.35
2303 195.076812744141 14915.5986328125 1.65
2304 204.101287841797 5574.19091796875 0.62
2305 206.006805419922 3512.30712890625 0.39
2306 213.086929321289 7143.0380859375 0.79
2307 223.071517944336 24099.07421875 2.66
2308 231.111724853516 4500.54296875 0.5
2309 240.097366333008 25176.005859375 2.78
2310 241.081497192383 67114.1484375 7.41
2311 249.123306274414 153377.234375 16.94
2312 258.108184814453 74684.1171875 8.25
2313 276.116180419922 4201.1201171875 0.46
2314 277.118377685547 22414.9140625 2.48
2315 410.809265136719 3803.65478515625 0.42
2316
2317 RECORD_TITLE: MZ:429.1367 | RT:71.4 | grpid:678 | file:2 | adduct:NA
2318 MS$FOCUSED_ION: PRECURSOR_M/Z 429.136688232422
2319 AC$CHROMATOGRAPHY: RETENTION_TIME 71.396808
2320 XCMS groupid (grpid): 678
2321 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
2322 PK$NUM_PEAK: 38
2323 PK$PEAK: m/z int. rel.int.
2324 107.576271057129 4735.4990234375 0.59
2325 109.07649230957 21691.41796875 2.68
2326 110.071670532227 13312.728515625 1.65
2327 112.021759033203 87364.3046875 10.8
2328 114.037368774414 16917.806640625 2.09
2329 115.541198730469 3385.00244140625 0.42
2330 121.469749450684 3152.97924804688 0.39
2331 122.07152557373 6929.45947265625 0.86
2332 126.233474731445 3327.49194335938 0.41
2333 127.032577514648 527242.625 65.2
2334 128.040374755859 808653.5 100
2335 129.048263549805 64529.76171875 7.98
2336 129.066558837891 4622.013671875 0.57
2337 136.077026367188 5215.736328125 0.64
2338 136.086959838867 22264.021484375 2.75
2339 137.094802856445 40026.484375 4.95
2340 138.102523803711 30174.3828125 3.73
2341 139.032348632812 74597.046875 9.22
2342 140.118377685547 5621.3935546875 0.7
2343 141.04801940918 154674.65625 19.13
2344 142.019592285156 3923.31298828125 0.49
2345 155.081085205078 37450.2578125 4.63
2346 158.311553955078 3326.94677734375 0.41
2347 160.030166625977 29954.84375 3.7
2348 160.364395141602 3934.6845703125 0.49
2349 164.08171081543 7851.50390625 0.97
2350 167.027648925781 17623.96875 2.18
2351 168.05908203125 4920.30078125 0.61
2352 170.07453918457 172543.546875 21.34
2353 182.092407226562 422166.375 52.21
2354 184.107681274414 29921.416015625 3.7
2355 185.037811279297 103199.3671875 12.76
2356 192.237030029297 4258.80029296875 0.53
2357 214.064086914062 41890.56640625 5.18
2358 215.072387695312 30280.93359375 3.74
2359 216.080032348633 273273.9375 33.79
2360 429.138336181641 53041.6484375 6.56
2361 429.190673828125 6378.42626953125 0.79
2362
2363 RECORD_TITLE: MZ:436.2162 | RT:113.6 | grpid:699 | file:1 | adduct:NA
2364 MS$FOCUSED_ION: PRECURSOR_M/Z 436.216247558594
2365 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
2366 XCMS groupid (grpid): 699
2367 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
2368 PK$NUM_PEAK: 10
2369 PK$PEAK: m/z int. rel.int.
2370 114.550689697266 3498.04321289062 3.12
2371 126.055046081543 4136.9013671875 3.69
2372 198.05632019043 3261.10668945312 2.91
2373 211.105438232422 20831.2734375 18.6
2374 238.933578491211 3566.369140625 3.18
2375 308.157409667969 49625.7265625 44.32
2376 308.725555419922 3355.22119140625 3
2377 391.194641113281 36035.12109375 32.18
2378 419.187896728516 22114.62890625 19.75
2379 436.216918945312 111983.46875 100
2380
2381 RECORD_TITLE: MZ:437.26 | RT:82.7 | grpid:705 | file:1 | adduct:NA
2382 MS$FOCUSED_ION: PRECURSOR_M/Z 437.259979248047
2383 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066
2384 XCMS groupid (grpid): 705
2385 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
2386 PK$NUM_PEAK: 10
2387 PK$PEAK: m/z int. rel.int.
2388 132.101959228516 26250.365234375 82.02
2389 147.764419555664 3555.626953125 11.11
2390 173.128616333008 14910.4609375 46.59
2391 219.134216308594 19101.32421875 59.68
2392 237.121032714844 7274.22998046875 22.73
2393 241.079193115234 6411.599609375 20.03
2394 272.117065429688 3352.75439453125 10.48
2395 338.132080078125 19161.25 59.87
2396 434.605041503906 3691.54809570312 11.53
2397 437.200073242188 32005.328125 100
2398
2399 RECORD_TITLE: MZ:452.1902 | RT:113 | grpid:739 | file:2 | adduct:NA
2400 MS$FOCUSED_ION: PRECURSOR_M/Z 452.190155029297
2401 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
2402 XCMS groupid (grpid): 739
2403 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
2404 PK$NUM_PEAK: 7
2405 PK$PEAK: m/z int. rel.int.
2406 102.97029876709 3784.47021484375 9.16
2407 104.049896240234 3122.90185546875 7.56
2408 116.335182189941 3076.12817382812 7.45
2409 116.576026916504 2942.82885742188 7.12
2410 173.128372192383 19179.625 46.43
2411 183.460662841797 3233.1337890625 7.83
2412 452.1904296875 41310.8359375 100
2413
2414 RECORD_TITLE: MZ:461.2099 | RT:76.5 | grpid:757 | file:1 | adduct:NA
2415 MS$FOCUSED_ION: PRECURSOR_M/Z 461.209899902344
2416 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
2417 XCMS groupid (grpid): 757
2418 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
2419 PK$NUM_PEAK: 6
2420 PK$PEAK: m/z int. rel.int.
2421 112.037246704102 77182.6015625 4.57
2422 150.591278076172 5008.4482421875 0.3
2423 153.052520751953 54224.6796875 3.21
2424 194.079025268555 6284.025390625 0.37
2425 224.089447021484 78458.5234375 4.65
2426 242.099761962891 1689058.875 100
2427
2428 RECORD_TITLE: MZ:462.2188 | RT:57.7 | grpid:759 | file:2 | adduct:NA
2429 MS$FOCUSED_ION: PRECURSOR_M/Z 462.218811035156
2430 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356
2431 XCMS groupid (grpid): 759
2432 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
2433 PK$NUM_PEAK: 33
2434 PK$PEAK: m/z int. rel.int.
2435 102.055290222168 25408.091796875 7.69
2436 114.073616027832 4833.80419921875 1.46
2437 115.087074279785 4629.81689453125 1.4
2438 116.070701599121 7154.1357421875 2.16
2439 118.086708068848 16256.9169921875 4.92
2440 120.065902709961 45274.0078125 13.7
2441 127.086898803711 6351.52294921875 1.92
2442 129.102325439453 330451.9375 100
2443 130.050109863281 20902.541015625 6.33
2444 139.086563110352 4282.58251953125 1.3
2445 141.065887451172 19794.552734375 5.99
2446 143.081634521484 4180.470703125 1.27
2447 145.060836791992 12183.693359375 3.69
2448 155.082183837891 6239.6240234375 1.89
2449 155.117782592773 16064.8671875 4.86
2450 157.097106933594 126526.3125 38.29
2451 159.076431274414 88771.7109375 26.86
2452 169.824691772461 3394.9814453125 1.03
2453 173.09196472168 47060.4453125 14.24
2454 175.107482910156 14841.31640625 4.49
2455 183.076766967773 6105.44970703125 1.85
2456 183.113021850586 14382.08203125 4.35
2457 187.071426391602 43003.76171875 13.01
2458 187.107849121094 41273.53125 12.49
2459 191.102890014648 6334.61572265625 1.92
2460 215.102142333984 27825.716796875 8.42
2461 252.097564697266 4154.2255859375 1.26
2462 262.139984130859 4305.97509765625 1.3
2463 270.107604980469 18771.7109375 5.68
2464 272.124145507812 107939.2109375 32.66
2465 274.102722167969 5811.99951171875 1.76
2466 288.119079589844 46286.41015625 14.01
2467 359.028900146484 14643.9267578125 4.43
2468
2469 RECORD_TITLE: MZ:476.187 | RT:81.3 | grpid:787 | file:2 | adduct:NA
2470 MS$FOCUSED_ION: PRECURSOR_M/Z 476.187042236328
2471 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292
2472 XCMS groupid (grpid): 787
2473 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
2474 PK$NUM_PEAK: 22
2475 PK$PEAK: m/z int. rel.int.
2476 102.055328369141 22602.8671875 8.37
2477 103.568260192871 3338.787109375 1.24
2478 109.02855682373 5442.65234375 2.02
2479 116.07088470459 19897.814453125 7.37
2480 117.074157714844 4382.4052734375 1.62
2481 126.055374145508 51406.1171875 19.04
2482 127.058456420898 22398.7109375 8.3
2483 130.050048828125 22067.697265625 8.17
2484 138.054916381836 269978.96875 100
2485 139.058486938477 126771.1875 46.96
2486 144.065582275391 61227.703125 22.68
2487 145.069046020508 33886.6875 12.55
2488 148.060440063477 91076.7421875 33.73
2489 149.064071655273 26683.80078125 9.88
2490 168.065292358398 40215.578125 14.9
2491 169.069198608398 34653.2890625 12.84
2492 186.076416015625 39170.015625 14.51
2493 187.079940795898 24879.5 9.22
2494 301.139862060547 19206.294921875 7.11
2495 302.141815185547 33403.7578125 12.37
2496 360.640808105469 4196.35400390625 1.55
2497 480.125091552734 3905.12133789062 1.45
2498
2499 RECORD_TITLE: MZ:487.1779 | RT:66.9 | grpid:812 | file:2 | adduct:NA
2500 MS$FOCUSED_ION: PRECURSOR_M/Z 487.177856445312
2501 AC$CHROMATOGRAPHY: RETENTION_TIME 66.865908
2502 XCMS groupid (grpid): 812
2503 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
2504 PK$NUM_PEAK: 3
2505 PK$PEAK: m/z int. rel.int.
2506 112.050857543945 12582074 100
2507 244.092895507812 124155.421875 0.99
2508 294.906677246094 6473.75732421875 0.05
2509
2510 RECORD_TITLE: MZ:494.1976 | RT:50.1 | grpid:830 | file:2 | adduct:NA
2511 MS$FOCUSED_ION: PRECURSOR_M/Z 494.197631835938
2512 AC$CHROMATOGRAPHY: RETENTION_TIME 50.0837946
2513 XCMS groupid (grpid): 830
2514 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
2515 PK$NUM_PEAK: 29
2516 PK$PEAK: m/z int. rel.int.
2517 101.02392578125 4665.49853515625 0.46
2518 102.05541229248 139830.640625 13.9
2519 108.044906616211 7338.142578125 0.73
2520 109.028587341309 34949.8125 3.47
2521 110.060516357422 4515.4990234375 0.45
2522 114.055053710938 8607.400390625 0.86
2523 116.070930480957 143212.125 14.24
2524 126.055122375488 382392.125 38.01
2525 127.039169311523 22511.798828125 2.24
2526 130.049911499023 114702.28125 11.4
2527 136.169921875 4170.79638671875 0.41
2528 138.054992675781 1006045.75 100
2529 144.065567016602 271017.65625 26.94
2530 148.060394287109 530132.8125 52.69
2531 150.054046630859 3918.6318359375 0.39
2532 168.065612792969 182116.0625 18.1
2533 186.076141357422 123048.53125 12.23
2534 197.289779663086 4408.47607421875 0.44
2535 219.09797668457 7606.20068359375 0.76
2536 230.102798461914 9371.7431640625 0.93
2537 239.558517456055 4159.935546875 0.41
2538 258.096801757812 15609.2587890625 1.55
2539 291.118927001953 8675.626953125 0.86
2540 301.139556884766 84987.3046875 8.45
2541 302.220367431641 3734.84155273438 0.37
2542 329.133361816406 18578.4765625 1.85
2543 332.25048828125 4750.3056640625 0.47
2544 342.581665039062 3982.03881835938 0.4
2545 376.824645996094 3809.353515625 0.38
2546
2547 RECORD_TITLE: MZ:498.1689 | RT:81.3 | grpid:840 | file:2 | adduct:NA
2548 MS$FOCUSED_ION: PRECURSOR_M/Z 498.168914794922
2549 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292
2550 XCMS groupid (grpid): 840
2551 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
2552 PK$NUM_PEAK: 21
2553 PK$PEAK: m/z int. rel.int.
2554 106.049766540527 6611.89404296875 0.52
2555 110.071022033691 19734.185546875 1.56
2556 113.020729064941 9306.251953125 0.74
2557 136.075790405273 30731.45703125 2.43
2558 138.054565429688 21605.92578125 1.71
2559 167.347625732422 4180.2548828125 0.33
2560 180.837631225586 3948.50952148438 0.31
2561 184.057907104492 8015.86474609375 0.63
2562 208.058547973633 55579.5703125 4.39
2563 226.046966552734 7511.52294921875 0.59
2564 226.068435668945 155661.140625 12.3
2565 236.14729309082 4748.50634765625 0.38
2566 279.094757080078 26303.89453125 2.08
2567 298.089416503906 625621.25 49.43
2568 323.121215820312 485592.5 38.36
2569 351.116119384766 216191.140625 17.08
2570 368.143646240234 8117.44580078125 0.64
2571 369.126617431641 931572.6875 73.6
2572 452.164489746094 61435.125 4.85
2573 480.157287597656 16194.7509765625 1.28
2574 498.169281005859 1265792.25 100
2575
2576 RECORD_TITLE: MZ:499.2504 | RT:129.5 | grpid:843 | file:2 | adduct:NA
2577 MS$FOCUSED_ION: PRECURSOR_M/Z 499.250396728516
2578 AC$CHROMATOGRAPHY: RETENTION_TIME 129.525558
2579 XCMS groupid (grpid): 843
2580 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'max' msPurity version:1.12.0
2581 PK$NUM_PEAK: 4
2582 PK$PEAK: m/z int. rel.int.
2583 110.034912109375 5403.05908203125 0.28
2584 118.08659362793 4443.796875 0.23
2585 137.045791625977 1921419.375 100
2586 231.170379638672 79803.1953125 4.15
2587