Mercurial > repos > computational-metabolomics > mspurity_createdatabase

comparison test-data/createMSP_output_av_all.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:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:NA
2 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
3 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
4 XCMS groupid (grpid): 12
5 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
6 PK$NUM_PEAK: 2
7 PK$PEAK: m/z int. rel.int.
8 112.050884246826 502873.46875 100
9 126.53768157959 2499.31469726562 0.5
10
11 RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:NA | adduct:NA
12 MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282
13 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
14 XCMS groupid (grpid): 14
15 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
16 PK$NUM_PEAK: 2
17 PK$PEAK: m/z int. rel.int.
18 112.999992370605 67035.0703125 0.63
19 113.03479385376 10613844.25 100
20
21 RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:NA | adduct:NA
22 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099
23 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
24 XCMS groupid (grpid): 17
25 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
26 PK$NUM_PEAK: 3
27 PK$PEAK: m/z int. rel.int.
28 116.016609191895 4434.369140625 2.81
29 116.070896148682 157547.453125 100
30 116.107261657715 6152.61499023438 3.91
31
32 RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:NA | adduct:NA
33 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179
34 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
35 XCMS groupid (grpid): 41
36 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
37 PK$NUM_PEAK: 1
38 PK$PEAK: m/z int. rel.int.
39 132.102035522461 338114.46875 100
40
41 RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:NA | adduct:NA
42 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527
43 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
44 XCMS groupid (grpid): 47
45 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
46 PK$NUM_PEAK: 4
47 PK$PEAK: m/z int. rel.int.
48 110.035266876221 290341.673828125 4.45
49 112.050743103027 12029.1610107422 0.18
50 119.035442352295 200743.407226562 3.08
51 137.045837402344 6519742.5 100
52
53 RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:NA | adduct:NA
54 MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982
55 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
56 XCMS groupid (grpid): 48
57 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
58 PK$NUM_PEAK: 2
59 PK$PEAK: m/z int. rel.int.
60 110.060352325439 34625.283203125 7.61
61 138.054901123047 455046.234375 100
62
63 RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:NA | adduct:NA
64 MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006
65 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
66 XCMS groupid (grpid): 49
67 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
68 PK$NUM_PEAK: 8
69 PK$PEAK: m/z int. rel.int.
70 110.035133361816 4197.11962890625 0.87
71 111.032066345215 3606.22302246094 0.75
72 111.038753509521 22056.884765625 4.56
73 120.031585693359 3442.69409179688 0.71
74 120.038921356201 14920.083984375 3.08
75 131.267166137695 2650.74243164062 0.55
76 137.396865844727 3584.59228515625 0.74
77 138.050010681152 483746.53125 100
78
79 RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:NA | adduct:NA
80 MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286
81 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
82 XCMS groupid (grpid): 51
83 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
84 PK$NUM_PEAK: 4
85 PK$PEAK: m/z int. rel.int.
86 108.959754943848 2408.8056640625 0.05
87 114.089179992676 568595.515625 10.75
88 140.06812286377 5286829.375 100
89 143.032638549805 2735.88037109375 0.05
90
91 RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:NA | adduct:NA
92 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245
93 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
94 XCMS groupid (grpid): 62
95 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
96 PK$NUM_PEAK: 9
97 PK$PEAK: m/z int. rel.int.
98 100.021862030029 18680.7416992188 1.56
99 108.055770874023 9930.2236328125 0.83
100 118.06534576416 13944.4609375 1.17
101 128.070503234863 21271.6337890625 1.78
102 130.049789428711 3144.66137695312 0.26
103 130.086532592773 3415.60205078125 0.29
104 146.028373718262 7016.0517578125 0.59
105 146.059921264648 10817.2392578125 0.91
106 146.117546081543 1193844 100
107
108 RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:NA | adduct:NA
109 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061
110 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
111 XCMS groupid (grpid): 63
112 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
113 PK$NUM_PEAK: 12
114 PK$PEAK: m/z int. rel.int.
115 101.071311950684 3386.74780273438 0.1
116 102.055267333984 4384.31787109375 0.13
117 103.054622650146 211069.8828125 6.36
118 119.049335479736 3319974.875 100
119 120.011459350586 3004.84851074219 0.09
120 129.070129394531 3654.64453125 0.11
121 130.050025939941 67427.23828125 2.03
122 130.086265563965 95351.70703125 2.87
123 147.043975830078 940372.3125 28.32
124 147.112724304199 9610.06469726562 0.29
125 160.075386047363 7738.67065429688 0.23
126 160.076179504395 3540.6630859375 0.11
127
128 RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:NA | adduct:NA
129 MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669
130 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
131 XCMS groupid (grpid): 66
132 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
133 PK$NUM_PEAK: 19
134 PK$PEAK: m/z int. rel.int.
135 102.001239776611 494904.296875 28.13
136 102.037693023682 32286.736328125 1.84
137 102.055305480957 25863.833984375 1.47
138 102.902954101562 2297.19018554688 0.13
139 103.082748413086 2655.95483398438 0.15
140 120.011615753174 1759045.5 100
141 122.01634979248 2559.43994140625 0.15
142 130.050086975098 16121.740234375 0.92
143 130.086097717285 5192.6826171875 0.3
144 131.052658081055 3329.10791015625 0.19
145 131.053466796875 4939.97802734375 0.28
146 131.089218139648 4804.13818359375 0.27
147 131.089935302734 3828.04296875 0.22
148 133.019264221191 32773.8134765625 1.86
149 134.02668762207 3603.13940429688 0.2
150 134.027465820312 5199.03125 0.3
151 148.042625427246 1528721.5625 86.91
152 157.48600769043 2885.98486328125 0.16
153 160.701766967773 2493.13793945312 0.14
154
155 RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:NA | adduct:NA
156 MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704
157 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
158 XCMS groupid (grpid): 67
159 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
160 PK$NUM_PEAK: 25
161 PK$PEAK: m/z int. rel.int.
162 104.016593933105 35712.279296875 1.48
163 109.031856536865 23852.3662109375 0.99
164 110.097152709961 2624.76928710938 0.11
165 111.011154174805 2415346 100
166 112.343109130859 2894.3193359375 0.12
167 113.01549911499 5338.9716796875 0.22
168 115.005714416504 3792.97241210938 0.16
169 116.986122131348 54931.22265625 2.27
170 120.011371612549 254724.15625 10.55
171 121.015331268311 3790.49938964844 0.16
172 121.028656005859 78045.68359375 3.23
173 121.038391113281 5323.67114257812 0.22
174 121.065780639648 3160.08813476562 0.13
175 125.026542663574 18349.87890625 0.76
176 129.021514892578 76939.79296875 3.19
177 131.049354553223 7661.98791503906 0.32
178 132.047546386719 5366.337890625 0.22
179 134.026878356934 154087.6953125 6.38
180 134.996475219727 54266.62109375 2.25
181 136.622482299805 2669.64990234375 0.11
182 140.001815795898 5908.6142578125 0.24
183 149.026321411133 1661629.9375 68.79
184 152.037406921387 23825.5322265625 0.99
185 153.007194519043 11686.4731445312 0.48
186 158.012702941895 18203.15625 0.75
187
188 RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:NA | adduct:NA
189 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588
190 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
191 XCMS groupid (grpid): 68
192 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
193 PK$NUM_PEAK: 9
194 PK$PEAK: m/z int. rel.int.
195 102.055404663086 2102817.74414062 29.74
196 104.053256988525 7070166.28125 100
197 105.000953674316 163845.359375 2.32
198 105.037208557129 269623.984375 3.81
199 122.007400512695 14145.4965820312 0.2
200 133.031852722168 4773374.58984375 67.51
201 150.027221679688 17690.6416015625 0.25
202 150.038208007812 13696.380859375 0.19
203 150.058143615723 855957.834960938 12.11
204
205 RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:NA | adduct:NA
206 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011
207 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
208 XCMS groupid (grpid): 72
209 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
210 PK$NUM_PEAK: 11
211 PK$PEAK: m/z int. rel.int.
212 107.085746765137 9505.548828125 0.42
213 108.019435882568 11101.5715332031 0.49
214 110.035232543945 821798 36.3
215 116.986114501953 5402.39453125 0.24
216 128.04557800293 186179.359375 8.22
217 134.996383666992 6738.5830078125 0.3
218 135.030151367188 10761.2744140625 0.48
219 136.01416015625 548141.125 24.21
220 153.04069519043 2264089.75 100
221 153.127258300781 12641.9697265625 0.56
222 154.024642944336 1115687.625 49.28
223
224 RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:NA | adduct:NA
225 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314
226 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
227 XCMS groupid (grpid): 75
228 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
229 PK$NUM_PEAK: 4
230 PK$PEAK: m/z int. rel.int.
231 110.071617126465 233920.765625 49.26
232 111.068431854248 75318.78125 15.86
233 111.075000762939 474849.578125 100
234 157.080718994141 80493.08203125 16.95
235
236 RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:NA | adduct:NA
237 MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484
238 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
239 XCMS groupid (grpid): 77
240 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
241 PK$NUM_PEAK: 16
242 PK$PEAK: m/z int. rel.int.
243 102.091789245605 36397.75 12.2
244 107.244758605957 2121.91967773438 0.71
245 110.071487426758 4605.98937988281 1.54
246 112.079177856445 4014.5673828125 1.35
247 112.087253570557 135874.2734375 45.55
248 113.071388244629 4898.7001953125 1.64
249 115.08674621582 2881.50634765625 0.97
250 116.070934295654 40194.537109375 13.47
251 131.929992675781 2230.50756835938 0.75
252 141.065773010254 8455.18334960938 2.83
253 154.506774902344 2119.57861328125 0.71
254 158.092407226562 298314.3125 100
255 158.153930664062 75786.8203125 25.41
256 158.583435058594 2426.4375 0.81
257 159.07698059082 3112.70642089844 1.04
258 159.090621948242 2369.67138671875 0.79
259
260 RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:NA | adduct:NA
261 MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987
262 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702
263 XCMS groupid (grpid): 88
264 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
265 PK$NUM_PEAK: 4
266 PK$PEAK: m/z int. rel.int.
267 113.554153442383 2184.888671875 0.2
268 140.266235351562 2726.23486328125 0.25
269 164.930236816406 1078114.4375 100
270 165.09033203125 2780.28442382812 0.26
271
272 RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:NA | adduct:NA
273 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227
274 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
275 XCMS groupid (grpid): 89
276 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
277 PK$NUM_PEAK: 11
278 PK$PEAK: m/z int. rel.int.
279 103.054641723633 223038.375 4.22
280 105.04483795166 33739.1015625 0.64
281 107.049537658691 8096.30053710938 0.15
282 109.065132141113 162532.046875 3.07
283 119.049369812012 2385580.5 45.13
284 121.064964294434 132913.046875 2.51
285 123.04419708252 5286076.5 100
286 137.0595703125 109032.796875 2.06
287 147.043975830078 1008241.625 19.07
288 164.0703125 23256.6977539062 0.44
289 165.054550170898 263223.46875 4.98
290
291 RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:NA | adduct:NA
292 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268
293 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
294 XCMS groupid (grpid): 97
295 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
296 PK$NUM_PEAK: 10
297 PK$PEAK: m/z int. rel.int.
298 107.060688018799 14660.7255859375 0.26
299 109.076351165771 923208.21875 16.61
300 124.087059020996 5558419.25 100
301 125.071048736572 100519.60546875 1.81
302 126.102546691895 26511.75390625 0.48
303 152.082061767578 7487.27587890625 0.13
304 153.064727783203 5492.046875 0.1
305 153.06559753418 15973.048828125 0.29
306 153.074935913086 12192.38671875 0.22
307 170.092346191406 1250927.875 22.51
308
309 RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:NA | adduct:NA
310 MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919
311 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
312 XCMS groupid (grpid): 106
313 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
314 PK$NUM_PEAK: 11
315 PK$PEAK: m/z int. rel.int.
316 105.042713165283 16808.7358398438 1.11
317 119.994201660156 3506.71118164062 0.23
318 132.053298950195 6451.77587890625 0.43
319 133.037307739258 324738.65625 21.5
320 134.069061279297 18188.61328125 1.2
321 139.946014404297 3551.38818359375 0.24
322 160.047637939453 14908.2802734375 0.99
323 160.048583984375 23262.9453125 1.54
324 161.032402038574 5563.55102539062 0.37
325 178.058639526367 1510599.6875 100
326 182.990447998047 3695.43188476562 0.24
327
328 RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:NA | adduct:NA
329 MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609
330 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
331 XCMS groupid (grpid): 114
332 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
333 PK$NUM_PEAK: 12
334 PK$PEAK: m/z int. rel.int.
335 103.054626464844 90547.6875 1.36
336 107.049423217773 74543.10546875 1.12
337 109.065078735352 77452.88671875 1.17
338 118.065284729004 85867.380859375 1.29
339 119.049385070801 2422319.75 36.47
340 121.064929962158 103105.48046875 1.55
341 123.044235229492 4009931.625 60.37
342 136.075675964355 6642431.25 100
343 137.059692382812 46709.8984375 0.7
344 147.043960571289 1402341.625 21.11
345 165.054588317871 2636735 39.7
346 182.081047058105 262947.3671875 3.96
347
348 RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:NA | adduct:NA
349 MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215
350 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
351 XCMS groupid (grpid): 127
352 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
353 PK$NUM_PEAK: 17
354 PK$PEAK: m/z int. rel.int.
355 115.086891174316 12369.7568359375 8.02
356 116.070854187012 90257.0703125 58.5
357 118.086570739746 154277.84765625 100
358 129.102462768555 14589.509765625 9.46
359 130.086441040039 16181.8889160156 10.49
360 133.097732543945 11934.60546875 7.74
361 143.117973327637 42723.603515625 27.69
362 144.113090515137 38923.36328125 25.23
363 158.09294128418 10558.861328125 6.84
364 172.108360290527 9562.09716796875 6.2
365 183.845306396484 3709.67822265625 2.4
366 189.122100830078 29789.7734375 19.31
367 189.123382568359 82376.6484375 53.39
368 189.135848999023 52375.484375 33.95
369 189.136917114258 98533.8515625 63.87
370 189.159866333008 3757.07299804688 2.44
371 207.453216552734 2729.31713867188 1.77
372
373 RECORD_TITLE: MZ:191.0419 | RT:41.7 | grpid:131 | file:NA | adduct:NA
374 MS$FOCUSED_ION: PRECURSOR_M/Z 191.041908724489
375 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
376 XCMS groupid (grpid): 131
377 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
378 PK$NUM_PEAK: 11
379 PK$PEAK: m/z int. rel.int.
380 102.055397033691 6061.30029296875 0.19
381 111.853385925293 4386.8701171875 0.14
382 115.874839782715 4441.072265625 0.14
383 116.986557006836 4422.6650390625 0.14
384 120.003273010254 7490.83056640625 0.23
385 120.065788269043 36437.609375 1.13
386 130.024032592773 6415.89990234375 0.2
387 133.80451965332 5088.212890625 0.16
388 173.029708862305 610622 18.98
389 191.040267944336 3217774.75 100
390 191.076446533203 999525 31.06
391
392 RECORD_TITLE: MZ:192.07 | RT:121.8 | grpid:134 | file:NA | adduct:NA
393 MS$FOCUSED_ION: PRECURSOR_M/Z 192.070004316993
394 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
395 XCMS groupid (grpid): 134
396 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
397 PK$NUM_PEAK: 9
398 PK$PEAK: m/z int. rel.int.
399 102.055397033691 3442.68041992188 4.92
400 104.053359985352 70038.1953125 100
401 133.031921386719 29066.0625 41.5
402 144.065444946289 54286.5 77.51
403 146.063888549805 4671.99365234375 6.67
404 150.05842590332 24492.08984375 34.97
405 171.473907470703 2700.43920898438 3.86
406 181.562118530273 2402.322265625 3.43
407 193.007995605469 2239.99389648438 3.2
408
409 RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:NA | adduct:NA
410 MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316
411 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
412 XCMS groupid (grpid): 136
413 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
414 PK$NUM_PEAK: 7
415 PK$PEAK: m/z int. rel.int.
416 103.315864562988 2078.95581054688 57.1
417 125.504974365234 2372.77172851562 65.17
418 141.887588500977 2384.751953125 65.5
419 146.027267456055 2972.51196289062 81.64
420 158.080490112305 2836.72119140625 77.91
421 158.081451416016 3618.328125 99.38
422 194.03254699707 3640.81140136719 100
423
424 RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:NA | adduct:NA
425 MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676
426 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
427 XCMS groupid (grpid): 143
428 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
429 PK$NUM_PEAK: 16
430 PK$PEAK: m/z int. rel.int.
431 112.010238647461 2995.43188476562 0.14
432 117.042625427246 5699.3125 0.28
433 117.987670898438 69695.6328125 3.37
434 123.095741271973 2928.32397460938 0.14
435 127.032516479492 12711.5666503906 0.62
436 132.053337097168 38099.525390625 1.84
437 140.045013427734 2847.90087890625 0.14
438 140.994979858398 36973.73828125 1.79
439 142.598937988281 2839.74487304688 0.14
440 146.361755371094 2998.41796875 0.15
441 154.03507232666 12881.8227539062 0.62
442 155.018844604492 3944.63305664062 0.19
443 182.029487609863 5125.34423828125 0.25
444 183.013626098633 4026.23034667969 0.19
445 200.040573120117 2066456.25 100
446 207.421112060547 3210.24487304688 0.16
447
448 RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:NA | adduct:NA
449 MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186
450 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432
451 XCMS groupid (grpid): 150
452 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
453 PK$NUM_PEAK: 5
454 PK$PEAK: m/z int. rel.int.
455 116.071044921875 14099.0009765625 4.1
456 132.101974487305 343618 100
457 157.133575439453 56453.6533203125 16.43
458 161.096313476562 8885.09887695312 2.59
459 203.152633666992 15789.306640625 4.6
460
461 RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:NA | adduct:NA
462 MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641
463 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382
464 XCMS groupid (grpid): 152
465 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
466 PK$NUM_PEAK: 8
467 PK$PEAK: m/z int. rel.int.
468 103.039379119873 13124.6179199219 2.13
469 117.074264526367 58102.080078125 9.42
470 126.055145263672 55148.140625 8.94
471 138.054885864258 67726.322265625 10.98
472 144.065483093262 24073.7080078125 3.9
473 144.101837158203 81904.890625 13.28
474 145.049514770508 242301.34375 39.28
475 204.122970581055 616905.6875 100
476
477 RECORD_TITLE: MZ:207.016 | RT:41.8 | grpid:158 | file:NA | adduct:NA
478 MS$FOCUSED_ION: PRECURSOR_M/Z 207.015970241864
479 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645
480 XCMS groupid (grpid): 158
481 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
482 PK$NUM_PEAK: 19
483 PK$PEAK: m/z int. rel.int.
484 102.055213928223 14664.9248046875 10.68
485 104.992233276367 2625.12451171875 1.91
486 120.00316619873 3167.53002929688 2.31
487 120.065727233887 39810.953125 28.98
488 125.714157104492 2278.95581054688 1.66
489 125.770439147949 2413.32568359375 1.76
490 130.049896240234 9405.2138671875 6.85
491 145.133407592773 2169.822265625 1.58
492 146.981994628906 18833.076171875 13.71
493 147.985076904297 12737.52734375 9.27
494 149.018768310547 3681.16088867188 2.68
495 169.94026184082 2372.8515625 1.73
496 177.024551391602 9060.5927734375 6.6
497 189.087188720703 11364.271484375 8.27
498 207.014282226562 137352.125 100
499 207.034118652344 5699.5263671875 4.15
500 207.052230834961 15843.6455078125 11.54
501 207.098617553711 2919.48852539062 2.13
502 207.174377441406 3961.92211914062 2.88
503
504 RECORD_TITLE: MZ:214.0624 | RT:55.4 | grpid:172 | file:NA | adduct:NA
505 MS$FOCUSED_ION: PRECURSOR_M/Z 214.06240374159
506 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188
507 XCMS groupid (grpid): 172
508 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
509 PK$NUM_PEAK: 14
510 PK$PEAK: m/z int. rel.int.
511 100.022003173828 18210.814453125 0.48
512 112.021865844727 105520.359375 2.8
513 112.029098510742 4534.3564453125 0.12
514 127.032608032227 3771385.25 100
515 129.048873901367 9994.1298828125 0.26
516 137.094848632812 40517.13671875 1.07
517 139.032440185547 14027.0390625 0.37
518 141.000549316406 32761.166015625 0.87
519 141.048263549805 10484.16796875 0.28
520 158.02702331543 16497.7265625 0.44
521 170.074661254883 55442.0390625 1.47
522 197.064270019531 5371.8564453125 0.14
523 197.093124389648 3679.029296875 0.1
524 214.064468383789 307880.84375 8.16
525
526 RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:NA | adduct:NA
527 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909
528 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
529 XCMS groupid (grpid): 180
530 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
531 PK$NUM_PEAK: 1
532 PK$PEAK: m/z int. rel.int.
533 218.138656616211 253796.811523438 100
534
535 RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:NA | adduct:NA
536 MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256
537 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
538 XCMS groupid (grpid): 182
539 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
540 PK$NUM_PEAK: 23
541 PK$PEAK: m/z int. rel.int.
542 105.063270568848 4203.001953125 0.19
543 110.096893310547 4522.54443359375 0.21
544 112.11270904541 5338.60205078125 0.24
545 116.986259460449 5649.759765625 0.26
546 117.065921783447 4423.58276367188 0.2
547 119.085418701172 4587.7412109375 0.21
548 121.101333618164 5698.80517578125 0.26
549 126.091411590576 18157.0063476562 0.83
550 128.10718536377 111406.86328125 5.09
551 132.101951599121 2189822.5 100
552 133.101219177246 5414.54345703125 0.25
553 155.117767333984 24587.1943359375 1.12
554 161.132385253906 6279.27978515625 0.29
555 172.096343994141 31113.580078125 1.42
556 172.097229003906 28655.04296875 1.31
557 173.12841796875 984785.375 44.97
558 180.904510498047 3674.49365234375 0.17
559 201.123176574707 136627.3984375 6.24
560 202.754135131836 3789.76586914062 0.17
561 203.142929077148 100537.1796875 4.59
562 219.133995056152 205882.671875 9.4
563 219.17414855957 312209.53125 14.26
564 222.249847412109 3721.74389648438 0.17
565
566 RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:NA | adduct:NA
567 MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597
568 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273
569 XCMS groupid (grpid): 199
570 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
571 PK$NUM_PEAK: 26
572 PK$PEAK: m/z int. rel.int.
573 109.063594818115 4099.17810058594 0.09
574 110.071586608887 4586480.375 100
575 111.055381774902 18864.41796875 0.41
576 112.08727645874 31349.716796875 0.68
577 116.070880889893 101813.242431641 2.22
578 122.071449279785 664034.8125 14.48
579 124.086784362793 4749.31494140625 0.1
580 128.031921386719 62183.078125 1.36
581 136.086959838867 35043.9541015625 0.76
582 138.06615447998 42256.64453125 0.92
583 146.071044921875 82355.41015625 1.8
584 148.086982727051 6629.76416015625 0.14
585 152.08179473877 235479.046875 5.13
586 156.076751708984 1840110.9375 40.12
587 164.081802368164 586130.234375 12.78
588 166.09748840332 7788.17895507812 0.17
589 180.076683044434 166536.2109375 3.63
590 181.1083984375 398499.609375 8.69
591 185.092224121094 28311.791015625 0.62
592 192.076904296875 107753.48046875 2.35
593 198.087097167969 63362.185546875 1.38
594 209.103118896484 71219.1015625 1.55
595 209.104988098145 47095.048828125 1.03
596 210.087188720703 797584.71875 17.39
597 227.113609313965 227937.2578125 4.97
598 227.117202758789 127066.21484375 2.77
599
600 RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:NA | adduct:NA
601 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191
602 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
603 XCMS groupid (grpid): 205
604 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
605 PK$NUM_PEAK: 11
606 PK$PEAK: m/z int. rel.int.
607 114.055229187012 60647.390625 5.43
608 114.09167098999 29566.265625 2.65
609 116.070781707764 20710.4228515625 1.85
610 118.086490631104 98936.8671875 8.86
611 124.075782775879 78477.671875 7.03
612 126.091487884521 17345.4731445312 1.55
613 138.091117858887 16997.80859375 1.52
614 142.086242675781 627497.8125 56.2
615 170.081008911133 41052.947265625 3.68
616 183.11270904541 120098.7890625 10.76
617 229.154571533203 1116581.9453125 100
618
619 RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:NA | adduct:NA
620 MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093
621 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434
622 XCMS groupid (grpid): 206
623 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
624 PK$NUM_PEAK: 4
625 PK$PEAK: m/z int. rel.int.
626 144.102348327637 9560.11743164062 14.77
627 166.047752380371 12590.408203125 19.46
628 171.065002441406 47139.09375 72.85
629 230.138198852539 64708.8984375 100
630
631 RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:NA | adduct:NA
632 MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829
633 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
634 XCMS groupid (grpid): 209
635 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
636 PK$NUM_PEAK: 10
637 PK$PEAK: m/z int. rel.int.
638 111.466903686523 3197.19702148438 12.37
639 116.07112121582 3271.9736328125 12.66
640 116.427024841309 2544.30590820312 9.85
641 118.086345672607 25840.970703125 100
642 132.357925415039 2541.77392578125 9.84
643 134.190277099609 2779.22607421875 10.76
644 179.655456542969 2593.84716796875 10.04
645 185.16487121582 8175.68310546875 31.64
646 231.170913696289 13019.9536132812 50.38
647 242.216293334961 3109.39599609375 12.03
648
649 RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:NA | adduct:NA
650 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464
651 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
652 XCMS groupid (grpid): 214
653 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
654 PK$NUM_PEAK: 8
655 PK$PEAK: m/z int. rel.int.
656 102.055374145508 51696.87890625 22.8
657 120.065715789795 226702.9609375 100
658 130.049911499023 45556.30859375 20.1
659 132.101989746094 29734.6357421875 13.12
660 142.122772216797 8058.5205078125 3.55
661 187.143997192383 16553.251953125 7.3
662 215.139053344727 44730.51171875 19.73
663 233.149711608887 37191.212890625 16.41
664
665 RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:NA | adduct:NA
666 MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716
667 AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952
668 XCMS groupid (grpid): 234
669 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
670 PK$NUM_PEAK: 13
671 PK$PEAK: m/z int. rel.int.
672 104.992706298828 378396.8125 100
673 104.999923706055 7185.41552734375 1.9
674 134.019111633301 14298.7292480469 3.78
675 146.019165039062 4753.09130859375 1.26
676 162.950744628906 3319.13793945312 0.88
677 164.879348754883 2862.37036132812 0.76
678 171.35090637207 2969.00439453125 0.78
679 183.394256591797 2706.86157226562 0.72
680 186.895538330078 3287.81958007812 0.87
681 186.912002563477 72985.9140625 19.29
682 186.995803833008 4622.62060546875 1.22
683 204.922698974609 55473.91796875 14.66
684 216.667694091797 2451.92456054688 0.65
685
686 RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:NA | adduct:NA
687 MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262
688 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
689 XCMS groupid (grpid): 235
690 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
691 PK$NUM_PEAK: 12
692 PK$PEAK: m/z int. rel.int.
693 102.847290039062 7233.47998046875 0.35
694 103.039363861084 10410.1005859375 0.51
695 113.034893035889 2059466.625 100
696 115.039226531982 50216.791015625 2.44
697 127.821929931641 6439.4697265625 0.31
698 133.049758911133 65999.25390625 3.2
699 137.333404541016 5343.7626953125 0.26
700 149.172576904297 5415.865234375 0.26
701 158.082015991211 5685.69775390625 0.28
702 183.691345214844 6732.88623046875 0.33
703 245.16056060791 18422.296875 0.89
704 269.657653808594 5373.13623046875 0.26
705
706 RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:NA | adduct:NA
707 MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526
708 AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412
709 XCMS groupid (grpid): 238
710 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
711 PK$NUM_PEAK: 53
712 PK$PEAK: m/z int. rel.int.
713 100.075996398926 13907.2685546875 1.41
714 101.071376800537 78530.54296875 7.97
715 101.107837677002 13021.5205078125 1.32
716 102.055397033691 10497.6481933594 1.06
717 105.111312866211 3550.4013671875 0.36
718 111.054954528809 3121.79370117188 0.32
719 111.055686950684 4715.681640625 0.48
720 112.087310791016 33766.8388671875 3.43
721 116.070816040039 5874.92333984375 0.6
722 117.074378967285 4742.4384765625 0.48
723 117.102447509766 34718.7734375 3.52
724 118.086410522461 60193.091796875 6.11
725 127.533218383789 3126.70092773438 0.32
726 129.102493286133 114568.01953125 11.62
727 129.113304138184 16345.7446289062 1.66
728 130.049964904785 912668.53125 92.58
729 130.08634185791 160788.3125 16.31
730 130.096298217773 5541.70068359375 0.56
731 137.720031738281 2940.19921875 0.3
732 138.091659545898 3917.65002441406 0.4
733 138.102615356445 11640.97265625 1.18
734 144.558670043945 3019.34936523438 0.31
735 147.076385498047 985817.1875 100
736 147.112739562988 188613.15625 19.13
737 156.300552368164 3563.12890625 0.36
738 158.09228515625 3452.87084960938 0.35
739 162.474563598633 2948.10424804688 0.3
740 171.07585144043 4631.97448730469 0.47
741 172.887664794922 3349.94604492188 0.34
742 173.957077026367 3202.59350585938 0.32
743 175.118850708008 4633.72509765625 0.47
744 175.700073242188 2696.47802734375 0.27
745 177.550689697266 3003.36254882812 0.3
746 182.128219604492 12645.0830078125 1.28
747 183.112503051758 32286.9091796875 3.28
748 184.344192504883 2776.12524414062 0.28
749 190.794464111328 3111.716796875 0.32
750 194.080947875977 3669.88256835938 0.37
751 196.987716674805 2927.38989257812 0.3
752 200.047790527344 22924.576171875 2.33
753 200.048919677734 17289.095703125 1.75
754 211.107360839844 5091.181640625 0.52
755 211.143585205078 4624.5439453125 0.47
756 214.018432617188 2903.59130859375 0.29
757 228.13404083252 31948.7939453125 3.24
758 228.170013427734 5492.08544921875 0.56
759 229.11824798584 28573.6005859375 2.9
760 229.15406036377 6615.69458007812 0.67
761 246.055038452148 17687.0541992188 1.79
762 246.142807006836 36884.310546875 3.74
763 246.180618286133 44683.25 4.53
764 246.202621459961 5074.580078125 0.51
765 262.875 3137.12841796875 0.32
766
767 RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:NA | adduct:NA
768 MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772
769 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
770 XCMS groupid (grpid): 241
771 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
772 PK$NUM_PEAK: 5
773 PK$PEAK: m/z int. rel.int.
774 138.091583251953 23510.8125 31.71
775 155.117828369141 18610.294921875 25.1
776 183.112762451172 74141.34765625 100
777 229.118713378906 15723.8720703125 21.21
778 247.128883361816 18937.8193359375 25.54
779
780 RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:NA | adduct:NA
781 MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248
782 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
783 XCMS groupid (grpid): 246
784 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
785 PK$NUM_PEAK: 35
786 PK$PEAK: m/z int. rel.int.
787 100.417434692383 3012.53979492188 0.28
788 102.05534362793 5758.3828125 0.54
789 110.071601867676 46123.9765625 4.3
790 112.037220001221 1072468.03125 100
791 112.310897827148 3575.49780273438 0.33
792 120.003299713135 5156.8876953125 0.48
793 120.065299987793 4691.2216796875 0.44
794 120.065902709961 10654.81640625 0.99
795 125.015129089355 3768.94604492188 0.35
796 130.047882080078 4939.74560546875 0.46
797 130.049179077148 4996.4912109375 0.47
798 132.053268432617 139582.8203125 13.02
799 133.037254333496 29048.3193359375 2.71
800 134.018768310547 11701.443359375 1.09
801 147.712509155273 3520.52807617188 0.33
802 153.063293457031 12238.2700195312 1.14
803 155.546905517578 4072.21923828125 0.38
804 157.506332397461 3476.060546875 0.32
805 160.048057556152 194049.171875 18.09
806 173.029731750488 18022.41015625 1.68
807 177.075286865234 3303.73095703125 0.31
808 178.058631896973 344922.0625 32.16
809 180.905288696289 3644.25463867188 0.34
810 187.095680236816 9869.19897460938 0.92
811 191.040191650391 216094.0078125 20.15
812 191.058059692383 6976.28173828125 0.65
813 191.076469421387 70589.7421875 6.58
814 193.122329711914 6411.677734375 0.6
815 196.547912597656 3137.29174804688 0.29
816 201.074180603027 7072.25317382812 0.66
817 203.089859008789 23535.162109375 2.19
818 203.09098815918 35861.9765625 3.34
819 232.069046020508 176954.0859375 16.5
820 249.095626831055 776862.5 72.44
821 256.981597900391 3960.87768554688 0.37
822
823 RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:NA | adduct:NA
824 MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701
825 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
826 XCMS groupid (grpid): 254
827 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
828 PK$NUM_PEAK: 18
829 PK$PEAK: m/z int. rel.int.
830 107.091743469238 2954.37670898438 3.72
831 107.339874267578 2320.88403320312 2.92
832 110.071685791016 35854.03515625 45.17
833 115.528038024902 2485.31811523438 3.13
834 120.081520080566 3132.15551757812 3.95
835 124.155448913574 2436.33129882812 3.07
836 140.068023681641 35309.353515625 44.49
837 141.054458618164 2880.50244140625 3.63
838 153.270446777344 2888.85546875 3.64
839 154.083778381348 21452.6298828125 27.03
840 156.076873779297 3850.58935546875 4.85
841 157.152938842773 2905.64404296875 3.66
842 169.125030517578 2750.21606445312 3.46
843 193.291427612305 2772.30908203125 3.49
844 200.121810913086 2855.59790039062 3.6
845 212.793746948242 3007.59448242188 3.79
846 235.118865966797 4881.416015625 6.15
847 253.152229309082 79373.50390625 100
848
849 RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:NA | adduct:NA
850 MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855
851 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
852 XCMS groupid (grpid): 268
853 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
854 PK$NUM_PEAK: 18
855 PK$PEAK: m/z int. rel.int.
856 101.07137298584 88945.23046875 22.11
857 101.107887268066 11458.4409179688 2.85
858 102.055484771729 26084.1904296875 6.48
859 129.065994262695 76806.580078125 19.1
860 129.102340698242 47012.296875 11.69
861 130.049964904785 364302.375 90.57
862 130.086372375488 29637.9765625 7.37
863 131.118072509766 74113.953125 18.43
864 132.101959228516 53785.2109375 13.37
865 143.117904663086 102293.5859375 25.43
866 147.076377868652 402224.125 100
867 147.112670898438 37525.787109375 9.33
868 157.13346862793 55436.7109375 13.78
869 171.112663269043 16159.1127929688 4.02
870 197.128387451172 91723.1875 22.8
871 243.133743286133 61300.603515625 15.24
872 260.160217285156 64525.95703125 16.04
873 260.196746826172 15505.5068359375 3.85
874
875 RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:NA | adduct:NA
876 MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713
877 AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424
878 XCMS groupid (grpid): 278
879 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
880 PK$NUM_PEAK: 20
881 PK$PEAK: m/z int. rel.int.
882 102.054862976074 2515.89672851562 17.27
883 104.229377746582 2670.97973632812 18.33
884 107.425888061523 3018.11962890625 20.72
885 115.45637512207 3103.68212890625 21.3
886 125.070919036865 7439.07629394531 51.06
887 126.956985473633 2508.49682617188 17.22
888 132.102081298828 8144.29418945312 55.9
889 142.271881103516 2367.89501953125 16.25
890 143.180847167969 2537.232421875 17.42
891 143.889801025391 2502.43676757812 17.18
892 144.065383911133 4202.63720703125 28.85
893 147.819519042969 3093.35034179688 21.23
894 153.460296630859 2812.95043945312 19.31
895 157.270568847656 2616.5419921875 17.96
896 162.07625579834 5481.19189453125 37.62
897 171.07600402832 5756.02001953125 39.51
898 181.097015380859 4316.86547851562 29.63
899 199.107887268066 14568.2543945312 100
900 215.066757202148 2878.05126953125 19.76
901 263.089477539062 2743.9130859375 18.83
902
903 RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:NA | adduct:NA
904 MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613
905 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
906 XCMS groupid (grpid): 282
907 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
908 PK$NUM_PEAK: 26
909 PK$PEAK: m/z int. rel.int.
910 100.917579650879 5901.88012695312 8.09
911 114.893154144287 26118.32421875 35.8
912 116.069046020508 2184.07983398438 2.99
913 120.003452301025 51449.279296875 70.52
914 120.011451721191 4107.23486328125 5.63
915 120.842704772949 2651.08349609375 3.63
916 128.03197479248 6840.337890625 9.38
917 132.053787231445 2915.28295898438 4
918 132.306900024414 2790.7412109375 3.82
919 143.819931030273 2752.82299804688 3.77
920 150.013809204102 3940.181640625 5.4
921 159.014289855957 11402.33984375 15.63
922 164.029335021973 14976.8408203125 20.53
923 168.126541137695 2528.20141601562 3.47
924 177.02466583252 51129.326171875 70.08
925 178.974731445312 4436.08532714844 6.08
926 191.040214538574 42986.630859375 58.92
927 191.076782226562 12744.0219726562 17.47
928 203.040618896484 12391.6337890625 16.98
929 205.05598449707 3205.2880859375 4.39
930 207.014587402344 72961.2890625 100
931 207.033981323242 5734.98291015625 7.86
932 207.05184173584 14531.7172851562 19.92
933 218.967933654785 9198.8681640625 12.61
934 221.051002502441 15606.8374023438 21.39
935 265.072769165039 5121.220703125 7.02
936
937 RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:NA | adduct:NA
938 MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593
939 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
940 XCMS groupid (grpid): 298
941 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
942 PK$NUM_PEAK: 24
943 PK$PEAK: m/z int. rel.int.
944 104.992702484131 2385384.125 100
945 112.895988464355 53725.052734375 2.25
946 113.738670349121 3244.43115234375 0.14
947 115.773323059082 2838.77758789062 0.12
948 123.003398895264 4121.5126953125 0.17
949 130.049285888672 3339.44555664062 0.14
950 135.772277832031 3055.81420898438 0.13
951 146.019088745117 20828.4692382812 0.87
952 148.2451171875 3183.01879882812 0.13
953 154.949859619141 3207.18774414062 0.13
954 170.042404174805 13054.3935546875 0.55
955 176.162475585938 3204.0498046875 0.13
956 176.406677246094 3311.90942382812 0.14
957 176.992706298828 5391.88793945312 0.23
958 186.912040710449 34291.3681640625 1.44
959 186.995277404785 71035.099609375 2.98
960 192.990707397461 8688.34057617188 0.36
961 204.922706604004 23608.8330078125 0.99
962 252.058502197266 5009.93701171875 0.21
963 269.039306640625 5043.013671875 0.21
964 269.085510253906 8565.349609375 0.36
965 269.111618041992 15797.35546875 0.66
966 273.454193115234 2715.39135742188 0.11
967 276.519256591797 3091.81103515625 0.13
968
969 RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:NA | adduct:NA
970 MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479
971 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
972 XCMS groupid (grpid): 303
973 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
974 PK$NUM_PEAK: 34
975 PK$PEAK: m/z int. rel.int.
976 100.076290130615 15373.1440429688 2.1
977 110.07160949707 5794.01782226562 0.79
978 112.087249755859 249888.84375 34.2
979 115.086818695068 27925.59375 3.82
980 116.070880889893 383195.171875 52.45
981 125.071502685547 6160.11779785156 0.84
982 127.050369262695 6405.94409179688 0.88
983 128.070724487305 5714.35791015625 0.78
984 130.097694396973 15292.7739257812 2.09
985 138.055046081543 6695.54516601562 0.92
986 140.081733703613 37654.05078125 5.15
987 151.12313079834 15857.6005859375 2.17
988 157.108329772949 91780.6484375 12.56
989 158.092407226562 96465.91796875 13.2
990 167.11833190918 5960.1396484375 0.82
991 168.990600585938 9701.21533203125 1.33
992 172.985542297363 6796.45141601562 0.93
993 175.118927001953 405866.296875 55.55
994 181.986015319824 16487.8764648438 2.26
995 192.11311340332 10794.48046875 1.48
996 194.129043579102 12971.6772460938 1.78
997 195.112998962402 81582.58203125 11.17
998 196.09642791748 30589.373046875 4.19
999 199.996185302734 3998.71301269531 0.55
1000 209.139106750488 5358.55688476562 0.73
1001 212.139236450195 4401.76123046875 0.6
1002 213.123260498047 226357.9765625 30.98
1003 213.143684387207 5190.94213867188 0.71
1004 226.118835449219 8838.80078125 1.21
1005 237.134162902832 4934.0205078125 0.68
1006 238.117828369141 50502.14453125 6.91
1007 254.160888671875 76172.712890625 10.43
1008 255.14493560791 201649.6171875 27.6
1009 272.171432495117 730590.25 100
1010
1011 RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:NA | adduct:NA
1012 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697
1013 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
1014 XCMS groupid (grpid): 306
1015 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
1016 PK$NUM_PEAK: 7
1017 PK$PEAK: m/z int. rel.int.
1018 115.086799621582 4384.91125488281 3.04
1019 157.133560180664 144051.40234375 100
1020 161.092239379883 101951.368164062 70.77
1021 171.149185180664 83047.671875 57.65
1022 175.107788085938 28340.4921875 19.67
1023 185.128562927246 53323.5327148438 37.02
1024 199.144134521484 8823.5625 6.13
1025
1026 RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:NA | adduct:NA
1027 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325
1028 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
1029 XCMS groupid (grpid): 311
1030 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
1031 PK$NUM_PEAK: 9
1032 PK$PEAK: m/z int. rel.int.
1033 102.055404663086 50160.4453125 61.35
1034 103.058689117432 30321.7890625 37.09
1035 130.049987792969 81759.015625 100
1036 131.053558349609 65911.845703125 80.62
1037 148.060333251953 60141.9609375 73.56
1038 149.063926696777 48054.1865234375 58.78
1039 168.065742492676 7964.74584960938 9.74
1040 242.085220336914 16946.2666015625 20.73
1041 260.095977783203 11718.8095703125 14.33
1042
1043 RECORD_TITLE: MZ:279.1033 | RT:63.7 | grpid:313 | file:NA | adduct:NA
1044 MS$FOCUSED_ION: PRECURSOR_M/Z 279.103270568746
1045 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916
1046 XCMS groupid (grpid): 313
1047 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' 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:280.0487 | RT:70.5 | grpid:315 | file:NA | adduct:NA
1079 MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343
1080 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
1081 XCMS groupid (grpid): 315
1082 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
1083 PK$NUM_PEAK: 64
1084 PK$PEAK: m/z int. rel.int.
1085 116.98596572876 61798.4921875 36.7
1086 120.081001281738 11129.6591796875 6.61
1087 122.500762939453 2979.67431640625 1.77
1088 123.669364929199 2818.08227539062 1.67
1089 124.297996520996 2718.25439453125 1.61
1090 126.041282653809 2491.48876953125 1.48
1091 134.996688842773 50228.63671875 29.83
1092 135.49528503418 2877.74267578125 1.71
1093 135.777297973633 2776.31372070312 1.65
1094 136.076446533203 2825.89599609375 1.68
1095 140.002098083496 10751.1904296875 6.39
1096 149.023277282715 8917.1533203125 5.3
1097 150.026840209961 13717.3823242188 8.15
1098 153.006996154785 5331.53100585938 3.17
1099 158.012390136719 19069.6362304688 11.33
1100 165.993629455566 13241.3037109375 7.86
1101 169.017456054688 13469.8449707031 8
1102 176.023086547852 3675.767578125 2.18
1103 181.017181396484 10685.3251953125 6.35
1104 183.033027648926 11589.2138671875 6.88
1105 183.073997497559 4341.4931640625 2.58
1106 184.004425048828 64257.958984375 38.16
1107 187.028060913086 20497.5346679688 12.17
1108 189.010116577148 3022.36352539062 1.79
1109 192.031799316406 21062.65234375 12.51
1110 192.032958984375 60132.24609375 35.71
1111 194.048889160156 30368.8994140625 18.04
1112 196.004333496094 4326.826171875 2.57
1113 197.012634277344 5415.9453125 3.22
1114 199.02751159668 3031.81616210938 1.8
1115 201.04370880127 17200.8422851562 10.22
1116 202.015258789062 14707.4057617188 8.73
1117 206.012451171875 10541.4848632812 6.26
1118 207.019973754883 17314.962890625 10.28
1119 208.028656005859 6188.95556640625 3.68
1120 209.879653930664 2802.0390625 1.66
1121 210.043609619141 38763.333984375 23.02
1122 212.058746337891 31749.2138671875 18.86
1123 214.049499511719 3524.46118164062 2.09
1124 216.12255859375 3983.77563476562 2.37
1125 220.028350830078 27485.8828125 16.32
1126 224.022994995117 39214.3447265625 23.29
1127 225.031646728516 4745.40576171875 2.82
1128 226.31071472168 2903.41137695312 1.72
1129 232.589385986328 3353.01708984375 1.99
1130 233.060745239258 14478.4443359375 8.6
1131 235.027847290039 17812.7006835938 10.58
1132 235.075042724609 10675.3815917969 6.34
1133 238.038345336914 112116.19140625 66.58
1134 242.033256530762 26456.486328125 15.71
1135 247.039764404297 10463.0517578125 6.21
1136 252.053573608398 3761.64624023438 2.23
1137 253.038848876953 11243.70703125 6.68
1138 256.048934936523 168380.69140625 100
1139 257.906707763672 2842.23803710938 1.69
1140 258.058746337891 2875.9072265625 1.71
1141 260.416839599609 3550.6279296875 2.11
1142 261.0546875 50311.10546875 29.88
1143 274.060211181641 10396.4326171875 6.17
1144 279.065093994141 38826.17578125 23.06
1145 279.905609130859 3107.13793945312 1.85
1146 280.049163818359 13564.6298828125 8.06
1147 280.126480102539 3986.17358398438 2.37
1148 302.081359863281 12904.4560546875 7.66
1149
1150 RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:NA | adduct:NA
1151 MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442
1152 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038
1153 XCMS groupid (grpid): 320
1154 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
1155 PK$NUM_PEAK: 15
1156 PK$PEAK: m/z int. rel.int.
1157 101.264610290527 2750.7802734375 0.33
1158 103.054683685303 29620.525390625 3.51
1159 119.951507568359 2629.16333007812 0.31
1160 120.081024169922 843602.5625 100
1161 134.044914245605 4878.39013671875 0.58
1162 143.130569458008 2861.20629882812 0.34
1163 150.797470092773 2805.65991210938 0.33
1164 153.656585693359 2774.79541015625 0.33
1165 153.720336914062 3543.21435546875 0.42
1166 157.364059448242 2556.23803710938 0.3
1167 189.584426879883 3025.72802734375 0.36
1168 196.631576538086 2650.54321289062 0.31
1169 221.813919067383 2534.84301757812 0.3
1170 239.329803466797 2676.6943359375 0.32
1171 267.996520996094 2868.07666015625 0.34
1172
1173 RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:NA | adduct:NA
1174 MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311
1175 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
1176 XCMS groupid (grpid): 329
1177 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
1178 PK$NUM_PEAK: 10
1179 PK$PEAK: m/z int. rel.int.
1180 103.039367675781 34832.5 1.31
1181 110.035217285156 114180.3125 4.3
1182 110.071636199951 9775.0302734375 0.37
1183 115.039245605469 143172.0625 5.39
1184 128.045837402344 25904.94140625 0.98
1185 133.049606323242 164647.703125 6.2
1186 136.014129638672 190198.140625 7.16
1187 153.040679931641 2656807.5 100
1188 154.024673461914 285199.78125 10.73
1189 154.037750244141 3651.73815917969 0.14
1190
1191 RECORD_TITLE: MZ:287.052 | RT:43.2 | grpid:332 | file:NA | adduct:NA
1192 MS$FOCUSED_ION: PRECURSOR_M/Z 287.052049791825
1193 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
1194 XCMS groupid (grpid): 332
1195 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
1196 PK$NUM_PEAK: 12
1197 PK$PEAK: m/z int. rel.int.
1198 111.116577148438 2635.97485351562 3.74
1199 113.805793762207 2529.7333984375 3.59
1200 127.086990356445 3527.62426757812 5
1201 160.03483581543 3110.06176757812 4.41
1202 176.903930664062 2737.58935546875 3.88
1203 194.251007080078 2985.20288085938 4.23
1204 200.040542602539 2946.06127929688 4.18
1205 214.034713745117 5480.310546875 7.77
1206 230.111846923828 3778.5263671875 5.36
1207 269.040222167969 2981.3544921875 4.23
1208 287.050201416016 70541.3828125 100
1209 304.021636962891 2973.06982421875 4.21
1210
1211 RECORD_TITLE: MZ:292.1947 | RT:44.8 | grpid:346 | file:NA | adduct:NA
1212 MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624
1213 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376
1214 XCMS groupid (grpid): 346
1215 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
1216 PK$NUM_PEAK: 17
1217 PK$PEAK: m/z int. rel.int.
1218 112.08748626709 146886.8125 0.82
1219 112.094039916992 21488.705078125 0.12
1220 113.071746826172 19570.8203125 0.11
1221 114.102615356445 20782.029296875 0.12
1222 115.087265014648 22572.4765625 0.13
1223 116.070877075195 1167010.625 6.51
1224 118.086471557617 17936758 100
1225 130.088272094727 18935.30078125 0.11
1226 130.097534179688 535976.9375 2.99
1227 157.108123779297 159862.4375 0.89
1228 158.092407226562 499801.9375 2.79
1229 173.093551635742 16882.005859375 0.09
1230 175.118896484375 6728599.5 37.51
1231 248.061279296875 26782.0078125 0.15
1232 287.312866210938 15858.4033203125 0.09
1233 303.088562011719 14864.9921875 0.08
1234 309.474395751953 14699.423828125 0.08
1235
1236 RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:NA | adduct:NA
1237 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209
1238 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
1239 XCMS groupid (grpid): 350
1240 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
1241 PK$NUM_PEAK: 23
1242 PK$PEAK: m/z int. rel.int.
1243 100.039585113525 9444.572265625 2.1
1244 100.112510681152 4955.95324707031 1.1
1245 112.039520263672 31905.9140625 7.1
1246 127.039150238037 61312.3046875 13.64
1247 128.107162475586 42391.6171875 9.43
1248 132.102005004883 103454.9296875 23.01
1249 138.054862976074 10511.0197753906 2.34
1250 143.057632446289 38482.171875 8.56
1251 144.101860046387 65653.876953125 14.6
1252 145.049560546875 9926.17553710938 2.21
1253 156.065551757812 4761.87841796875 1.06
1254 161.068237304688 45802.732421875 10.19
1255 164.107009887695 19570.392578125 4.35
1256 168.101844787598 17490.9350585938 3.89
1257 170.117294311523 17648.171875 3.93
1258 182.117782592773 6638.52709960938 1.48
1259 194.117576599121 10761.9438476562 2.39
1260 210.112579345703 30784.28515625 6.85
1261 212.128120422363 113259.09375 25.19
1262 230.138610839844 449533.796875 100
1263 248.149200439453 51917.765625 11.55
1264 258.133483886719 262517.1796875 58.4
1265 276.143981933594 282184.421875 62.77
1266
1267 RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:NA | adduct:NA
1268 MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131
1269 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
1270 XCMS groupid (grpid): 353
1271 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
1272 PK$NUM_PEAK: 17
1273 PK$PEAK: m/z int. rel.int.
1274 102.055332183838 142006.7578125 1.76
1275 103.047687530518 8375.70458984375 0.1
1276 103.054668426514 268094.84375 3.32
1277 120.080982208252 8079321.5 100
1278 130.049942016602 198549.390625 2.46
1279 131.049301147461 36250.283203125 0.45
1280 138.368667602539 5218.921875 0.06
1281 148.060356140137 534186.1875 6.61
1282 148.891082763672 5547.021484375 0.07
1283 177.852951049805 5688.75244140625 0.07
1284 186.091201782227 6964.56787109375 0.09
1285 249.123100280762 17289.486328125 0.21
1286 256.870849609375 6559.6240234375 0.08
1287 260.092071533203 5487.70556640625 0.07
1288 277.120513916016 6250.375 0.08
1289 288.727630615234 5923.0712890625 0.07
1290 295.128723144531 58788.61328125 0.73
1291
1292 RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:NA | adduct:NA
1293 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644
1294 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
1295 XCMS groupid (grpid): 354
1296 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
1297 PK$NUM_PEAK: 17
1298 PK$PEAK: m/z int. rel.int.
1299 104.107410430908 45445.0532226562 28.44
1300 110.071598052979 51516.23046875 32.24
1301 120.003589630127 9061.71264648438 5.67
1302 123.053497314453 3491.818359375 2.19
1303 134.01887512207 106217.15625 66.47
1304 136.075775146484 159790.208984375 100
1305 151.047775268555 36674.7578125 22.95
1306 152.031753540039 35819.25 22.42
1307 164.930152893066 28944.359375 18.11
1308 169.058418273926 38966.01171875 24.39
1309 169.094543457031 6104.97998046875 3.82
1310 180.001739501953 3172.265625 1.99
1311 180.903884887695 14926.0913085938 9.34
1312 253.0791015625 5362.046875 3.36
1313 280.089813232422 7840.12280273438 4.91
1314 281.073699951172 8634.50512695312 5.4
1315 298.06755065918 7433.56958007812 4.65
1316
1317 RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:NA | adduct:NA
1318 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843
1319 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
1320 XCMS groupid (grpid): 369
1321 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
1322 PK$NUM_PEAK: 11
1323 PK$PEAK: m/z int. rel.int.
1324 111.092044830322 3689.33081054688 1.1
1325 116.070919036865 336741.171875 100
1326 159.112739562988 52682.78515625 15.64
1327 167.081245422363 3685.39794921875 1.09
1328 167.082145690918 4190.14318847656 1.24
1329 171.07633972168 4355.65686035156 1.29
1330 185.092567443848 8349.00219726562 2.48
1331 187.107933044434 19301.447265625 5.73
1332 189.086318969727 22890.203125 6.8
1333 203.102607727051 91094.42578125 27.05
1334 213.087280273438 7243.43408203125 2.15
1335
1336 RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:NA | adduct:NA
1337 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144
1338 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
1339 XCMS groupid (grpid): 373
1340 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
1341 PK$NUM_PEAK: 41
1342 PK$PEAK: m/z int. rel.int.
1343 101.071464538574 18300.72265625 15.38
1344 110.023998260498 48480.4204101562 40.75
1345 113.107967376709 3844.98352050781 3.23
1346 124.03946685791 13353.3503417969 11.22
1347 124.075870513916 5861.478515625 4.93
1348 127.050140380859 4493.58642578125 3.78
1349 129.066055297852 4448.10009765625 3.74
1350 129.102584838867 12039.0185546875 10.12
1351 130.049987792969 118967.69140625 100
1352 131.045135498047 25015.6328125 21.03
1353 138.091522216797 15838.521484375 13.31
1354 141.065841674805 13160.8203125 11.06
1355 141.102478027344 16653.923828125 14
1356 143.118049621582 114683.799316406 96.4
1357 147.076370239258 63123.45703125 53.06
1358 152.03392791748 4913.28955078125 4.13
1359 152.070350646973 12275.3500976562 10.32
1360 155.04541015625 5225.84326171875 4.39
1361 155.118179321289 7250.77001953125 6.09
1362 156.02904510498 104355.20703125 87.72
1363 157.097358703613 9219.17309570312 7.75
1364 158.092620849609 18440.1302490234 15.5
1365 169.060928344727 6712.3115234375 5.64
1366 170.044723510742 58722.150390625 49.36
1367 171.112854003906 12748.3640136719 10.72
1368 172.071853637695 12358.83984375 10.39
1369 173.055656433105 101685.10546875 85.47
1370 182.129089355469 23088.28125 19.41
1371 183.112991333008 70923.25 59.62
1372 186.087554931641 6614.74169921875 5.56
1373 187.071189880371 61023.685546875 51.29
1374 190.082206726074 87795.796875 73.8
1375 199.107192993164 6823.1240234375 5.74
1376 200.139785766602 12713.0029296875 10.69
1377 204.097816467285 67561.6640625 56.79
1378 211.107727050781 19553.7563476562 16.44
1379 223.107292175293 15609.9038085938 13.12
1380 228.134773254395 16161.6909179688 13.58
1381 258.145492553711 12506.9262695312 10.51
1382 261.076461791992 5600.09375 4.71
1383 285.155197143555 19601.1606445312 16.48
1384
1385 RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:NA | adduct:NA
1386 MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271
1387 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
1388 XCMS groupid (grpid): 379
1389 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
1390 PK$NUM_PEAK: 39
1391 PK$PEAK: m/z int. rel.int.
1392 102.055488586426 3576.6201171875 2.29
1393 106.050338745117 60478.6015625 38.68
1394 112.64949798584 2889.20166015625 1.85
1395 114.09162902832 24265.951171875 15.52
1396 116.034889221191 3464.34204101562 2.22
1397 116.070892333984 42441.279296875 27.14
1398 118.086521148682 12694.5551757812 8.12
1399 120.065841674805 5843.3857421875 3.74
1400 125.10701751709 6236.45361328125 3.99
1401 125.107727050781 4460.64892578125 2.85
1402 143.08162689209 16575.1611328125 10.6
1403 145.061111450195 4047.91162109375 2.59
1404 155.118011474609 5382.689453125 3.44
1405 155.11897277832 3734.548828125 2.39
1406 157.060935974121 24250.25 15.51
1407 159.112808227539 156353.765625 100
1408 159.113739013672 3697.47241210938 2.36
1409 161.092155456543 34923.1943359375 22.34
1410 166.177749633789 2888.244140625 1.85
1411 171.077407836914 4816.36328125 3.08
1412 173.128448486328 89239.515625 57.08
1413 175.071128845215 43445.947265625 27.79
1414 183.112617492676 4955.513671875 3.17
1415 187.107650756836 12120.2392578125 7.75
1416 189.087104797363 19462.6240234375 12.45
1417 193.081977844238 92993.50390625 59.48
1418 198.921890258789 3008.00170898438 1.92
1419 201.123252868652 39084.212890625 25
1420 202.244415283203 3381.41357421875 2.16
1421 205.11808013916 20551.8833007812 13.14
1422 207.097396850586 3845.00024414062 2.46
1423 208.270767211914 3350.55541992188 2.14
1424 219.135238647461 3163.32836914062 2.02
1425 255.378860473633 3034.83129882812 1.94
1426 270.143188476562 3606.33642578125 2.31
1427 276.966583251953 3468.1474609375 2.22
1428 304.058044433594 3342.54663085938 2.14
1429 304.39501953125 3399.11840820312 2.17
1430 309.902038574219 3108.3212890625 1.99
1431
1432 RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:NA | adduct:NA
1433 MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812
1434 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
1435 XCMS groupid (grpid): 381
1436 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
1437 PK$NUM_PEAK: 14
1438 PK$PEAK: m/z int. rel.int.
1439 118.766929626465 2792.95947265625 0.21
1440 133.049362182617 4987.00708007812 0.38
1441 155.031463623047 6253.12939453125 0.48
1442 155.032363891602 3902.88134765625 0.3
1443 156.391296386719 3223.2578125 0.25
1444 173.128509521484 4659.6298828125 0.36
1445 174.131927490234 11407.2829589844 0.88
1446 175.022644042969 1303447.25 100
1447 193.032424926758 3446.2578125 0.26
1448 193.298492431641 2871.95751953125 0.22
1449 194.809097290039 2825.58129882812 0.22
1450 216.04899597168 19431.1591796875 1.49
1451 294.689575195312 3187.49096679688 0.24
1452 307.064880371094 112655.33203125 8.64
1453
1454 RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:NA | adduct:NA
1455 MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354
1456 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
1457 XCMS groupid (grpid): 390
1458 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
1459 PK$NUM_PEAK: 8
1460 PK$PEAK: m/z int. rel.int.
1461 112.037281036377 85147.5859375 27.02
1462 136.075698852539 6109.5654296875 1.94
1463 140.068290710449 10018.8166503906 3.18
1464 150.052665710449 61469.9375 19.51
1465 211.104759216309 13888.5063476562 4.41
1466 221.125801086426 5436.90771484375 1.73
1467 239.136528015137 118789.87890625 37.69
1468 310.173461914062 315141.34375 100
1469
1470 RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:NA | adduct:NA
1471 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208
1472 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
1473 XCMS groupid (grpid): 391
1474 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
1475 PK$NUM_PEAK: 26
1476 PK$PEAK: m/z int. rel.int.
1477 102.055355072021 50134.0400390625 6.1
1478 107.04927444458 12013.4572753906 1.46
1479 119.049381256104 147124.9453125 17.91
1480 120.052787780762 10326.5603027344 1.26
1481 121.065071105957 11237.3334960938 1.37
1482 123.044284820557 212768.369140625 25.91
1483 125.071075439453 5314.79223632812 0.65
1484 130.049957275391 172159.390625 20.96
1485 131.053672790527 29080.9599609375 3.54
1486 136.075721740723 821289.8125 100
1487 137.060760498047 3881.92492675781 0.47
1488 137.079208374023 93793.65625 11.42
1489 147.043998718262 117812.943359375 14.34
1490 147.076271057129 46299.0361328125 5.64
1491 148.079872131348 27249.5419921875 3.32
1492 153.065826416016 16059.1528320312 1.96
1493 165.054618835449 473759.9296875 57.68
1494 182.081199645996 298031.328125 36.29
1495 202.086204528809 92862.9609375 11.31
1496 208.105644226074 6027.32958984375 0.73
1497 212.064224243164 40951.513671875 4.99
1498 247.107452392578 206649.390625 25.16
1499 248.09130859375 111737.50390625 13.61
1500 294.09651184082 75939.826171875 9.25
1501 311.131500244141 43559.3193359375 5.3
1502 311.137954711914 3476.56726074219 0.42
1503
1504 RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:NA | adduct:NA
1505 MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203
1506 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
1507 XCMS groupid (grpid): 397
1508 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
1509 PK$NUM_PEAK: 19
1510 PK$PEAK: m/z int. rel.int.
1511 101.525428771973 4244.95068359375 35.51
1512 101.695213317871 3385.59912109375 28.32
1513 119.048828125 4152.005859375 34.74
1514 123.044132232666 3785.5224609375 31.67
1515 124.907073974609 4038.091796875 33.78
1516 126.253456115723 3662.13037109375 30.64
1517 130.359146118164 3944.45581054688 33
1518 136.075408935547 7209.80151367188 60.32
1519 145.595932006836 3384.28491210938 28.31
1520 150.716735839844 4027.36254882812 33.69
1521 165.054832458496 11952.9467773438 100
1522 182.080932617188 4217.93798828125 35.29
1523 183.308929443359 3979.28833007812 33.29
1524 190.214126586914 3634.75854492188 30.41
1525 275.897308349609 4505.84912109375 37.7
1526 285.324310302734 4988.541015625 41.73
1527 313.157730102539 5351.81689453125 44.77
1528 324.759063720703 3623.89794921875 30.32
1529 329.386474609375 3902.72241210938 32.65
1530
1531 RECORD_TITLE: MZ:317.1788 | RT:69.2 | grpid:407 | file:NA | adduct:NA
1532 MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594
1533 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026
1534 XCMS groupid (grpid): 407
1535 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
1536 PK$NUM_PEAK: 59
1537 PK$PEAK: m/z int. rel.int.
1538 100.000617980957 2764.93823242188 1.39
1539 101.071342468262 52776.33203125 26.46
1540 110.060340881348 24591.759765625 12.33
1541 111.924682617188 2987.87060546875 1.5
1542 113.071136474609 3521.54345703125 1.77
1543 113.107749938965 4745.8115234375 2.38
1544 116.03458404541 7157.07080078125 3.59
1545 118.086532592773 152523.0625 76.46
1546 124.039489746094 95420.796875 47.83
1547 124.0751953125 5830.203125 2.92
1548 125.355590820312 2952.05908203125 1.48
1549 127.08674621582 14919.6650390625 7.48
1550 129.065933227539 16939.873046875 8.49
1551 129.102073669434 5174.90893554688 2.59
1552 129.56950378418 3229.58862304688 1.62
1553 131.118225097656 17803.7077636719 8.92
1554 133.050811767578 7192.8984375 3.61
1555 133.060806274414 179811.671875 90.14
1556 138.091178894043 11768.0251464844 5.9
1557 141.065505981445 5540.62353515625 2.78
1558 141.102127075195 18097.263671875 9.07
1559 141.112274169922 3000.49243164062 1.5
1560 143.117965698242 4690.75146484375 2.35
1561 145.060546875 39804.20703125 19.95
1562 154.09748840332 199481.4375 100
1563 154.110397338867 6653.892578125 3.34
1564 155.015762329102 4930.830078125 2.47
1565 155.081466674805 134560.96875 67.46
1566 155.117683410645 9135.45166015625 4.58
1567 155.152099609375 3026.45239257812 1.52
1568 157.133438110352 94024.890625 47.13
1569 158.092193603516 6244.7109375 3.13
1570 169.060424804688 5067.861328125 2.54
1571 170.044631958008 96956.9140625 48.6
1572 172.10791015625 36266.9609375 18.18
1573 178.415512084961 2798.56494140625 1.4
1574 182.092483520508 98820.796875 49.54
1575 182.128387451172 56813.08203125 28.48
1576 183.076568603516 32172.50390625 16.13
1577 183.112602233887 49895.705078125 25.01
1578 185.128265380859 24880.546875 12.47
1579 186.08716583252 24211.0078125 12.14
1580 187.071311950684 88360.20703125 44.29
1581 189.123641967773 17734.556640625 8.89
1582 196.948913574219 2996.55834960938 1.5
1583 200.103057861328 19847.759765625 9.95
1584 200.139114379883 16344.5825195312 8.19
1585 201.124221801758 4613.8994140625 2.31
1586 204.097801208496 76574.49609375 38.39
1587 208.096878051758 5119.6318359375 2.57
1588 210.124572753906 14695.6591796875 7.37
1589 211.107757568359 18789.5859375 9.42
1590 225.123199462891 4797.7587890625 2.41
1591 228.134841918945 26519.537109375 13.29
1592 245.35807800293 3679.95971679688 1.84
1593 255.133773803711 6747.7666015625 3.38
1594 272.159423828125 10641.6845703125 5.33
1595 299.171508789062 68947.8515625 34.56
1596 317.116455078125 4209.64306640625 2.11
1597
1598 RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:NA | adduct:NA
1599 MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627
1600 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
1601 XCMS groupid (grpid): 415
1602 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
1603 PK$NUM_PEAK: 33
1604 PK$PEAK: m/z int. rel.int.
1605 101.071388244629 143180.492919922 20.61
1606 102.055271148682 24799.04296875 3.57
1607 110.071514129639 4683.70764160156 0.67
1608 110.096813201904 52555.44140625 7.56
1609 112.075988769531 34526.7607421875 4.97
1610 112.112503051758 26669.7333984375 3.84
1611 113.071197509766 4852.32629394531 0.7
1612 118.086502075195 21080.421875 3.03
1613 120.065803527832 56865.564453125 8.19
1614 128.107093811035 220110.3671875 31.68
1615 129.102348327637 93544.12890625 13.46
1616 130.049896240234 14120.724609375 2.03
1617 130.086334228516 207334.921875 29.84
1618 138.09105682373 10252.4157714844 1.48
1619 141.065902709961 4718.63427734375 0.68
1620 142.122779846191 7076.05712890625 1.02
1621 144.102104187012 3472.76672363281 0.5
1622 155.117156982422 16230.1065673828 2.34
1623 155.118110656738 19353.3371582031 2.79
1624 157.097038269043 24982.0411376953 3.6
1625 159.076553344727 9673.98974609375 1.39
1626 173.128372192383 694732.190429688 100
1627 175.107643127441 98712.125 14.21
1628 183.112533569336 5188.830078125 0.75
1629 185.092224121094 11217.31640625 1.61
1630 187.144203186035 13531.6088867188 1.95
1631 201.123428344727 75863.087890625 10.92
1632 203.102951049805 40584.607421875 5.84
1633 207.097984313965 13394.4077148438 1.93
1634 219.133766174316 27715.28515625 3.99
1635 224.080978393555 4571.36254882812 0.66
1636 258.145965576172 26688.8759765625 3.84
1637 302.170928955078 15033.4965820312 2.16
1638
1639 RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:NA | adduct:NA
1640 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119
1641 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
1642 XCMS groupid (grpid): 423
1643 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
1644 PK$NUM_PEAK: 1
1645 PK$PEAK: m/z int. rel.int.
1646 323.039337158203 9602.89892578125 100
1647
1648 RECORD_TITLE: MZ:326.1474 | RT:97.7 | grpid:429 | file:NA | adduct:NA
1649 MS$FOCUSED_ION: PRECURSOR_M/Z 326.147406045903
1650 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058
1651 XCMS groupid (grpid): 429
1652 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
1653 PK$NUM_PEAK: 8
1654 PK$PEAK: m/z int. rel.int.
1655 110.071594238281 18136.025390625 100
1656 111.771446228027 2785.8037109375 15.36
1657 117.990272521973 2784.25244140625 15.35
1658 156.076690673828 14272.5439453125 78.7
1659 165.825180053711 2898.11499023438 15.98
1660 202.852157592773 3820.03295898438 21.06
1661 255.132080078125 4374.06005859375 24.12
1662 309.125244140625 6484.82861328125 35.76
1663
1664 RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:NA | adduct:NA
1665 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007
1666 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
1667 XCMS groupid (grpid): 443
1668 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
1669 PK$NUM_PEAK: 3
1670 PK$PEAK: m/z int. rel.int.
1671 102.05542755127 26123.17578125 50.58
1672 157.133659362793 51649.9677734375 100
1673 233.113418579102 43267.4111328125 83.77
1674
1675 RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:NA | adduct:NA
1676 MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283
1677 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
1678 XCMS groupid (grpid): 450
1679 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
1680 PK$NUM_PEAK: 18
1681 PK$PEAK: m/z int. rel.int.
1682 102.055393218994 28924.8486328125 15.37
1683 115.054626464844 5557.07958984375 2.95
1684 117.057487487793 6078.82861328125 3.23
1685 130.05005645752 4868.30004882812 2.59
1686 130.065124511719 96286.6640625 51.16
1687 132.081016540527 81510.7309570312 43.31
1688 142.065338134766 23379.9931640625 12.42
1689 144.080947875977 76872.9123535156 40.85
1690 159.091697692871 188204.9296875 100
1691 160.075492858887 27109.7802734375 14.4
1692 160.094924926758 11488.8818359375 6.1
1693 170.059936523438 126897.40625 67.43
1694 185.055725097656 4065.85803222656 2.16
1695 187.143844604492 3390.4921875 1.8
1696 188.070938110352 5657.86596679688 3.01
1697 290.107940673828 6866.68310546875 3.65
1698 299.102325439453 15749.515625 8.37
1699 317.112945556641 71396.86328125 37.94
1700
1701 RECORD_TITLE: MZ:335.0717 | RT:37.1 | grpid:451 | file:NA | adduct:NA
1702 MS$FOCUSED_ION: PRECURSOR_M/Z 335.071702758472
1703 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878
1704 XCMS groupid (grpid): 451
1705 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
1706 PK$NUM_PEAK: 23
1707 PK$PEAK: m/z int. rel.int.
1708 109.028854370117 77211.3671875 100
1709 112.417579650879 2861.51879882812 3.71
1710 116.994819641113 14928.2919921875 19.33
1711 120.833572387695 2670.53662109375 3.46
1712 124.93717956543 4491.90380859375 5.82
1713 127.038955688477 18605.169921875 24.1
1714 140.010711669922 17025.10546875 22.05
1715 142.948211669922 6705.46044921875 8.68
1716 145.049789428711 6557.4921875 8.49
1717 162.45671081543 3080.2978515625 3.99
1718 163.060287475586 22311.455078125 28.9
1719 164.930374145508 42782.25390625 55.41
1720 173.020812988281 63736.734375 82.55
1721 178.944793701172 22036.150390625 28.54
1722 215.009567260742 14709.431640625 19.05
1723 218.967132568359 51529.28515625 66.74
1724 236.957992553711 29484.544921875 38.19
1725 244.980163574219 4468.62158203125 5.79
1726 261.036590576172 47865.4765625 61.99
1727 273.154998779297 3246.16064453125 4.2
1728 276.924835205078 5296.65771484375 6.86
1729 316.950531005859 7445.36279296875 9.64
1730 335.071899414062 3603.01391601562 4.67
1731
1732 RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:NA | adduct:NA
1733 MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949
1734 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
1735 XCMS groupid (grpid): 479
1736 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
1737 PK$NUM_PEAK: 27
1738 PK$PEAK: m/z int. rel.int.
1739 101.071472167969 40989.35546875 16.42
1740 102.055446624756 14464.6982421875 5.79
1741 106.050281524658 80382.76171875 32.2
1742 120.065902709961 40173.86328125 16.09
1743 129.066017150879 38798.3251953125 15.54
1744 129.102531433105 6366.61889648438 2.55
1745 130.050018310547 20780.3076171875 8.32
1746 131.117980957031 47030.1105957031 18.84
1747 133.060852050781 12427.3515625 4.98
1748 136.06169128418 84242.04296875 33.75
1749 138.091377258301 18406.2822265625 7.37
1750 147.076324462891 25436.30859375 10.19
1751 169.133491516113 34432.833984375 13.79
1752 173.128471374512 11148.4367675781 4.47
1753 183.112915039062 33628.2265625 13.47
1754 187.144172668457 29905.9438476562 11.98
1755 196.144470214844 249633.48046875 100
1756 197.128395080566 209243.3671875 83.82
1757 199.071243286133 18248.08203125 7.31
1758 200.139266967773 21929.404296875 8.78
1759 214.154937744141 81418.5380859375 32.62
1760 216.097778320312 94867.9609375 38
1761 217.08186340332 45287.48046875 18.14
1762 225.123306274414 23002.673828125 9.21
1763 228.134292602539 7546.26806640625 3.02
1764 234.108322143555 24262.263671875 9.72
1765 329.181365966797 16518.06640625 6.62
1766
1767 RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:NA | adduct:NA
1768 MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513
1769 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
1770 XCMS groupid (grpid): 488
1771 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
1772 PK$NUM_PEAK: 22
1773 PK$PEAK: m/z int. rel.int.
1774 102.055809020996 3488.69775390625 0.63
1775 105.00089263916 16334.1181640625 2.95
1776 105.978267669678 15953.0170898438 2.88
1777 117.996109008789 6811.37060546875 1.23
1778 120.081089019775 12795.6015625 2.31
1779 122.027233123779 553120.8125 100
1780 130.050003051758 84061.3359375 15.2
1781 131.994018554688 4202.173828125 0.76
1782 153.06568145752 19282.65625 3.49
1783 155.081420898438 13185.5791015625 2.38
1784 159.02214050293 4183.79833984375 0.76
1785 177.999046325684 83820.31640625 15.15
1786 181.060920715332 10014.1801757812 1.81
1787 185.037872314453 57737.03515625 10.44
1788 195.025619506836 156542.8203125 28.3
1789 199.071296691895 32353.5556640625 5.85
1790 205.994338989258 13034.6630859375 2.36
1791 223.02042388916 75684.09375 13.68
1792 231.043304443359 212588.828125 38.43
1793 289.0302734375 27259.474609375 4.93
1794 289.031494140625 22851.3984375 4.13
1795 335.035797119141 6442.3271484375 1.16
1796
1797 RECORD_TITLE: MZ:361.1381 | RT:70.6 | grpid:513 | file:NA | adduct:NA
1798 MS$FOCUSED_ION: PRECURSOR_M/Z 361.138129803043
1799 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
1800 XCMS groupid (grpid): 513
1801 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
1802 PK$NUM_PEAK: 85
1803 PK$PEAK: m/z int. rel.int.
1804 100.039588928223 12111.5087890625 4.67
1805 107.049629211426 4299.3486328125 1.66
1806 110.023170471191 3329.40161132812 1.28
1807 113.107704162598 4920.34716796875 1.9
1808 116.034530639648 7970.45849609375 3.07
1809 116.070457458496 3458.05126953125 1.33
1810 116.985847473145 13577.693359375 5.23
1811 119.073257446289 52893.6640625 20.38
1812 130.049957275391 20132.3671875 7.76
1813 133.060897827148 144405.171875 55.65
1814 134.060043334961 17994.07421875 6.93
1815 134.981506347656 5619.01708984375 2.17
1816 135.068466186523 23966.64453125 9.24
1817 138.09162902832 13969.5419921875 5.38
1818 141.102188110352 37979.31640625 14.64
1819 143.118011474609 7567.67626953125 2.92
1820 147.076568603516 19166.4921875 7.39
1821 155.117233276367 6305.6201171875 2.43
1822 156.102005004883 36974.96875 14.25
1823 158.013305664062 4057.98681640625 1.56
1824 165.070190429688 5099.9306640625 1.97
1825 171.112991333008 4143.97216796875 1.6
1826 173.092239379883 15757.16796875 6.07
1827 179.085739135742 7024.31640625 2.71
1828 181.064788818359 5268.21240234375 2.03
1829 181.101837158203 5614.2802734375 2.16
1830 183.080139160156 12282.3447265625 4.73
1831 183.113555908203 29961.744140625 11.55
1832 184.096923828125 12666.150390625 4.88
1833 187.075881958008 4133.361328125 1.59
1834 187.142852783203 3805.51293945312 1.47
1835 188.072265625 11006.3916015625 4.24
1836 189.04345703125 4672.9296875 1.8
1837 191.085342407227 22742.767578125 8.76
1838 194.072357177734 13341.189453125 5.14
1839 195.080490112305 19792.763671875 7.63
1840 201.123229980469 259482.203125 100
1841 207.079467773438 39465.890625 15.21
1842 209.096343994141 56589.96875 21.81
1843 210.067993164062 4406.3505859375 1.7
1844 211.075164794922 20023.044921875 7.72
1845 213.090377807617 18122.58984375 6.98
1846 215.072402954102 3484.60229492188 1.34
1847 219.079452514648 26361.6953125 10.16
1848 221.060852050781 4412.328125 1.7
1849 222.067459106445 3540.63134765625 1.36
1850 223.074951171875 7758.408203125 2.99
1851 224.080169677734 7972.9208984375 3.07
1852 225.090362548828 25800.498046875 9.94
1853 229.083251953125 3768.3662109375 1.45
1854 229.118225097656 12735.6953125 4.91
1855 230.070190429688 5364.15283203125 2.07
1856 235.075057983398 126146.1484375 48.61
1857 237.090667724609 160906.78125 62.01
1858 239.069213867188 14495.7060546875 5.59
1859 240.101486206055 4774.25439453125 1.84
1860 241.085800170898 46825.71484375 18.05
1861 242.118072509766 7847.2568359375 3.02
1862 248.07975769043 6978.37646484375 2.69
1863 248.124008178711 5452.91552734375 2.1
1864 252.101409912109 75927.4921875 29.26
1865 253.086029052734 26955.53515625 10.39
1866 254.117233276367 172187.140625 66.36
1867 256.095886230469 16094.89453125 6.2
1868 256.129821777344 3579.3505859375 1.38
1869 257.084869384766 6229.66748046875 2.4
1870 263.070037841797 17579.080078125 6.77
1871 265.084991455078 22661.712890625 8.73
1872 269.128082275391 117529.4765625 45.29
1873 270.111968994141 75451.5546875 29.08
1874 271.095458984375 6631.2734375 2.56
1875 280.097412109375 8217.4287109375 3.17
1876 281.081176757812 37312.8984375 14.38
1877 281.109832763672 5784.72265625 2.23
1878 283.096374511719 65701.3984375 25.32
1879 298.107055664062 90345.890625 34.82
1880 299.091491699219 8044.08203125 3.1
1881 300.122497558594 13494.9658203125 5.2
1882 315.133636474609 233480.109375 89.98
1883 316.117401123047 35712.87890625 13.76
1884 319.153411865234 5623.4189453125 2.17
1885 327.087799072266 5716.10888671875 2.2
1886 343.513671875 4175.29833984375 1.61
1887 344.113220214844 18831.517578125 7.26
1888 361.139190673828 34313.515625 13.22
1889
1890 RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:NA | adduct:NA
1891 MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631
1892 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
1893 XCMS groupid (grpid): 515
1894 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
1895 PK$NUM_PEAK: 28
1896 PK$PEAK: m/z int. rel.int.
1897 101.071460723877 22447.7890625 9.82
1898 102.055389404297 124352.671875 54.37
1899 102.202476501465 3083.99609375 1.35
1900 112.222114562988 3042.80590820312 1.33
1901 116.071235656738 6828.22705078125 2.99
1902 120.06575012207 122754.9296875 53.68
1903 130.049751281738 29039.6904296875 12.7
1904 140.07054901123 11533.4318847656 5.04
1905 142.122718811035 10574.3703613281 4.62
1906 143.118179321289 3994.87170410156 1.75
1907 148.060852050781 4624.80590820312 2.02
1908 152.107116699219 3751.466796875 1.64
1909 154.849838256836 3004.14819335938 1.31
1910 169.06022644043 4621.54443359375 2.02
1911 170.118118286133 7709.37158203125 3.37
1912 185.092147827148 11393.6999511719 4.98
1913 187.144096374512 105053.1640625 45.94
1914 197.129096984863 10520.5854492188 4.6
1915 202.127166748047 4503.88134765625 1.97
1916 213.086868286133 78922.734375 34.51
1917 215.138969421387 228697.65625 100
1918 231.097595214844 136025.984375 59.48
1919 231.119110107422 6252.3779296875 2.73
1920 231.143371582031 3239.9208984375 1.42
1921 238.79475402832 3672.62524414062 1.61
1922 242.328903198242 3181.13891601562 1.39
1923 243.1337890625 47365.04296875 20.71
1924 249.107627868652 8284.73291015625 3.62
1925
1926 RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:NA | adduct:NA
1927 MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281
1928 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
1929 XCMS groupid (grpid): 518
1930 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
1931 PK$NUM_PEAK: 20
1932 PK$PEAK: m/z int. rel.int.
1933 100.313407897949 6955.587890625 2.25
1934 103.620452880859 5906.43359375 1.91
1935 119.049404144287 67519.607421875 21.83
1936 120.495223999023 7355.00341796875 2.38
1937 123.0442237854 108176.8671875 34.98
1938 124.589881896973 6751.685546875 2.18
1939 136.075706481934 309278.046875 100
1940 147.044059753418 50436.212890625 16.31
1941 152.85009765625 7171.017578125 2.32
1942 160.325393676758 6112.95458984375 1.98
1943 165.054527282715 239925.640625 77.58
1944 182.081161499023 135656.0546875 43.86
1945 215.139312744141 8024.45361328125 2.59
1946 216.112907409668 12928.3149414062 4.18
1947 216.143112182617 8893.7724609375 2.88
1948 246.316207885742 5869.61962890625 1.9
1949 253.381652832031 6271.06396484375 2.03
1950 351.907806396484 7833.08203125 2.53
1951 353.493469238281 6891.98046875 2.23
1952 362.615264892578 7317.9599609375 2.37
1953
1954 RECORD_TITLE: MZ:369.1509 | RT:118.6 | grpid:537 | file:NA | adduct:NA
1955 MS$FOCUSED_ION: PRECURSOR_M/Z 369.150928816373
1956 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076
1957 XCMS groupid (grpid): 537
1958 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
1959 PK$NUM_PEAK: 5
1960 PK$PEAK: m/z int. rel.int.
1961 113.532424926758 3462.68896484375 100
1962 117.139762878418 3111.56518554688 89.86
1963 141.411041259766 2775.10424804688 80.14
1964 159.579620361328 2853.40112304688 82.4
1965 165.934677124023 2729.99926757812 78.84
1966
1967 RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:NA | adduct:NA
1968 MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947
1969 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
1970 XCMS groupid (grpid): 551
1971 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
1972 PK$NUM_PEAK: 17
1973 PK$PEAK: m/z int. rel.int.
1974 101.071418762207 13405.0166015625 20.94
1975 102.055389404297 19491.09765625 30.45
1976 129.066070556641 7568.572265625 11.82
1977 129.102325439453 13277.869140625 20.74
1978 130.049949645996 64014.865234375 100
1979 133.060836791992 14907.283203125 23.29
1980 134.044883728027 8920.19677734375 13.93
1981 138.09130859375 3732.62670898438 5.83
1982 141.102401733398 13211.5419921875 20.64
1983 147.076400756836 52952.89453125 82.72
1984 148.060424804688 4422.49047851562 6.91
1985 183.113243103027 9372.2578125 14.64
1986 196.144485473633 17163.5512695312 26.81
1987 197.12858581543 21672.10546875 33.85
1988 200.139236450195 11779.333984375 18.4
1989 201.123420715332 28117.728515625 43.92
1990 229.118255615234 7021.28491210938 10.97
1991
1992 RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:NA | adduct:NA
1993 MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203
1994 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
1995 XCMS groupid (grpid): 596
1996 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
1997 PK$NUM_PEAK: 29
1998 PK$PEAK: m/z int. rel.int.
1999 102.766708374023 3929.609375 7.5
2000 117.806762695312 3366.19604492188 6.43
2001 118.686012268066 3622.3388671875 6.91
2002 123.743171691895 3217.89379882812 6.14
2003 125.071136474609 12022.4211425781 22.95
2004 128.317962646484 2899.56469726562 5.53
2005 136.075866699219 23457.38671875 44.78
2006 142.836349487305 3245.5166015625 6.2
2007 147.454162597656 3399.47290039062 6.49
2008 151.377349853516 3015.4287109375 5.76
2009 155.045272827148 3647.17114257812 6.96
2010 165.054244995117 5754.60986328125 10.98
2011 167.081008911133 6179.26220703125 11.8
2012 167.082138061523 5944.7177734375 11.35
2013 175.066543579102 3524.22631835938 6.73
2014 182.081329345703 4438.41357421875 8.47
2015 185.092002868652 52388.046875 100
2016 196.059860229492 4624.06640625 8.83
2017 196.061447143555 4606.38916015625 8.79
2018 211.785034179688 3312.98022460938 6.32
2019 213.086883544922 6513.75048828125 12.43
2020 243.112808227539 6943.72216796875 13.25
2021 243.903228759766 3231.54345703125 6.17
2022 279.134262084961 20368.2421875 38.88
2023 317.111999511719 7535.61669921875 14.38
2024 317.114227294922 13560.7890625 25.89
2025 359.123138427734 5193.3125 9.91
2026 359.126098632812 3799.70556640625 7.25
2027 394.346771240234 3509.42309570312 6.7
2028
2029 RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:NA | adduct:NA
2030 MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436
2031 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
2032 XCMS groupid (grpid): 612
2033 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
2034 PK$NUM_PEAK: 21
2035 PK$PEAK: m/z int. rel.int.
2036 100.988891601562 43947.080078125 1.04
2037 116.995010375977 136892.984375 3.25
2038 124.999862670898 51841.46484375 1.23
2039 136.999862670898 251506.359375 5.98
2040 140.010749816895 95939.6484375 2.28
2041 155.01033782959 4206829.6328125 100
2042 156.013954162598 17596.9311523438 0.42
2043 157.014739990234 87486.65625 2.08
2044 173.020874023438 343220.576416016 8.16
2045 175.025650024414 10171.7297363281 0.24
2046 178.950508117676 33158.3759765625 0.79
2047 196.037071228027 49913.736328125 1.19
2048 211.036468505859 265916.063476562 6.32
2049 216.965675354004 142565.0078125 3.39
2050 229.04704284668 499441.21875 11.87
2051 231.051681518555 5354.7197265625 0.13
2052 234.9765625 620313.9375 14.75
2053 236.981048583984 5037.50830078125 0.12
2054 247.057487487793 131127.1796875 3.12
2055 291.002975463867 203816.6875 4.84
2056 309.013046264648 24559.9672851562 0.58
2057
2058 RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:NA | adduct:NA
2059 MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703
2060 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204
2061 XCMS groupid (grpid): 618
2062 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
2063 PK$NUM_PEAK: 12
2064 PK$PEAK: m/z int. rel.int.
2065 136.051010131836 4214.84375 1.59
2066 136.061767578125 170576.3046875 64.29
2067 137.045783996582 265340.859375 100
2068 149.350723266602 2960.25122070312 1.12
2069 152.028915405273 3706.61962890625 1.4
2070 155.559341430664 3138.55590820312 1.18
2071 176.857574462891 3244.943359375 1.22
2072 191.558868408203 3635.75805664062 1.37
2073 207.745498657227 2866.4462890625 1.08
2074 215.409362792969 3903.9443359375 1.47
2075 254.295944213867 4236.8359375 1.6
2076 305.455352783203 3670.34033203125 1.38
2077
2078 RECORD_TITLE: MZ:407.2046 | RT:72.2 | grpid:625 | file:NA | adduct:NA
2079 MS$FOCUSED_ION: PRECURSOR_M/Z 407.204554471595
2080 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
2081 XCMS groupid (grpid): 625
2082 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
2083 PK$NUM_PEAK: 31
2084 PK$PEAK: m/z int. rel.int.
2085 102.055419921875 29241.109375 5.9
2086 104.053215026855 36839.7578125 7.44
2087 109.02864074707 18452.52734375 3.72
2088 111.270988464355 3561.50805664062 0.72
2089 116.052536010742 3233.939453125 0.65
2090 116.070777893066 13699.947265625 2.77
2091 126.055152893066 96099.703125 19.4
2092 127.451728820801 3604.42553710938 0.73
2093 130.050262451172 4331.92431640625 0.87
2094 132.102096557617 40127.29296875 8.1
2095 138.054977416992 495429.3125 100
2096 143.08235168457 5169.75390625 1.04
2097 144.0654296875 110722.25 22.35
2098 144.076126098633 5807.7001953125 1.17
2099 159.075912475586 12614.484375 2.55
2100 161.074722290039 4780.4208984375 0.96
2101 163.027908325195 3617.16259765625 0.73
2102 168.065414428711 104829.1171875 21.16
2103 171.076583862305 7918.15283203125 1.6
2104 173.12809753418 6250.19384765625 1.26
2105 179.168167114258 3541.37573242188 0.71
2106 186.075805664062 92374.96875 18.65
2107 187.071105957031 19836.36328125 4
2108 189.06901550293 20552.5390625 4.15
2109 189.086181640625 6041.65234375 1.22
2110 201.086990356445 23055.71875 4.65
2111 270.140502929688 3485.42749023438 0.7
2112 276.108459472656 36373.86328125 7.34
2113 293.534423828125 3759.82836914062 0.76
2114 302.942840576172 3783.8955078125 0.76
2115 344.885498046875 3337.09936523438 0.67
2116
2117 RECORD_TITLE: MZ:414.2346 | RT:113.6 | grpid:641 | file:NA | adduct:NA
2118 MS$FOCUSED_ION: PRECURSOR_M/Z 414.234577223874
2119 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
2120 XCMS groupid (grpid): 641
2121 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
2122 PK$NUM_PEAK: 11
2123 PK$PEAK: m/z int. rel.int.
2124 101.072120666504 3460.662109375 2.89
2125 130.050003051758 23700.412109375 19.76
2126 143.118316650391 6467.0634765625 5.39
2127 147.076400756836 57435.73046875 47.89
2128 171.114654541016 3607.89379882812 3.01
2129 187.107620239258 12488.6435546875 10.41
2130 212.347091674805 2953.01245117188 2.46
2131 227.102462768555 13762.5078125 11.47
2132 244.129257202148 119940.1875 100
2133 291.886047363281 3740.046875 3.12
2134 299.767974853516 4064.77465820312 3.39
2135
2136 RECORD_TITLE: MZ:417.2097 | RT:77.5 | grpid:651 | file:NA | adduct:NA
2137 MS$FOCUSED_ION: PRECURSOR_M/Z 417.20974572592
2138 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
2139 XCMS groupid (grpid): 651
2140 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
2141 PK$NUM_PEAK: 50
2142 PK$PEAK: m/z int. rel.int.
2143 101.071632385254 21183.01171875 8.79
2144 110.024345397949 4356.50732421875 1.81
2145 115.050491333008 95092.8828125 39.44
2146 115.058029174805 5113.0302734375 2.12
2147 125.035163879395 3798.44970703125 1.58
2148 128.03466796875 7057.6240234375 2.93
2149 129.066192626953 14344.888671875 5.95
2150 132.076797485352 241117.15625 100
2151 136.039596557617 19952.20703125 8.27
2152 138.091293334961 7483.42236328125 3.1
2153 139.050628662109 14222.2255859375 5.9
2154 139.131530761719 3395.9853515625 1.41
2155 153.06575012207 6803.0126953125 2.82
2156 156.076614379883 6305.38037109375 2.62
2157 164.034301757812 8484.1953125 3.52
2158 167.044952392578 8397.5390625 3.48
2159 170.983276367188 3608.68090820312 1.5
2160 181.060546875 27577.30859375 11.44
2161 182.129257202148 23290.46875 9.66
2162 183.112838745117 27057.6171875 11.22
2163 183.282043457031 3755.23095703125 1.56
2164 184.071365356445 23913.513671875 9.92
2165 185.092208862305 13970.9443359375 5.79
2166 198.087966918945 5590.96142578125 2.32
2167 201.086441040039 5095.77099609375 2.11
2168 209.055572509766 59876.9453125 24.83
2169 211.107772827148 12975.3623046875 5.38
2170 213.087799072266 5400.66064453125 2.24
2171 215.114074707031 5145.68017578125 2.13
2172 220.108795166016 14700.2373046875 6.1
2173 221.093078613281 4728.6259765625 1.96
2174 226.082061767578 96564.5859375 40.05
2175 226.604354858398 3716.79638671875 1.54
2176 237.134994506836 4390.27392578125 1.82
2177 238.118011474609 13940.3623046875 5.78
2178 243.108535766602 103141.328125 42.78
2179 263.102355957031 24783.052734375 10.28
2180 266.114227294922 19456.26953125 8.07
2181 279.144805908203 32799.67578125 13.6
2182 280.128326416016 29510.955078125 12.24
2183 283.140472412109 6341.9501953125 2.63
2184 285.156372070312 5746.60009765625 2.38
2185 303.174591064453 3790.90161132812 1.57
2186 304.180053710938 17383.96875 7.21
2187 308.125305175781 15675.556640625 6.5
2188 324.118499755859 8504.177734375 3.53
2189 325.152770996094 6104.4619140625 2.53
2190 342.175933837891 6313.189453125 2.62
2191 372.336669921875 3619.55493164062 1.5
2192 382.172210693359 4940.5458984375 2.05
2193
2194 RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:NA | adduct:NA
2195 MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018
2196 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
2197 XCMS groupid (grpid): 661
2198 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
2199 PK$NUM_PEAK: 19
2200 PK$PEAK: m/z int. rel.int.
2201 102.055618286133 3558.69995117188 16.65
2202 120.080558776855 4530.3798828125 21.19
2203 120.081420898438 3910.62768554688 18.29
2204 132.102210998535 3878.61560058594 18.14
2205 139.996002197266 3161.169921875 14.79
2206 152.552886962891 3656.74609375 17.1
2207 164.107551574707 5284.36694335938 24.72
2208 169.504211425781 3314.57250976562 15.5
2209 174.759521484375 3360.31762695312 15.72
2210 230.140182495117 3358.00244140625 15.71
2211 241.255187988281 3994.02172851562 18.68
2212 243.135665893555 3991.35827636719 18.67
2213 244.20588684082 3930.2548828125 18.38
2214 267.45654296875 4267.03759765625 19.96
2215 339.154739379883 21379.2734375 100
2216 387.176788330078 4423.681640625 20.69
2217 404.268035888672 3815.27880859375 17.85
2218 438.548736572266 3631.70874023438 16.99
2219 442.898986816406 3885.36962890625 18.17
2220
2221 RECORD_TITLE: MZ:423.1908 | RT:84.2 | grpid:664 | file:NA | adduct:NA
2222 MS$FOCUSED_ION: PRECURSOR_M/Z 423.190755443941
2223 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
2224 XCMS groupid (grpid): 664
2225 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
2226 PK$NUM_PEAK: 25
2227 PK$PEAK: m/z int. rel.int.
2228 101.071411132812 46732.83203125 5.16
2229 102.055374145508 88983.625 9.83
2230 103.054443359375 24983.80859375 2.76
2231 105.530052185059 3419.52978515625 0.38
2232 110.183616638184 3628.88647460938 0.4
2233 120.081016540527 905217.25 100
2234 129.066268920898 31941.962890625 3.53
2235 130.049987792969 396376.3125 43.79
2236 131.049407958984 5914.91162109375 0.65
2237 147.076416015625 280807.375 31.02
2238 172.265274047852 3955.26342773438 0.44
2239 186.091079711914 48435.109375 5.35
2240 195.076812744141 14915.5986328125 1.65
2241 204.101287841797 5574.19091796875 0.62
2242 206.006805419922 3512.30712890625 0.39
2243 213.086929321289 7143.0380859375 0.79
2244 223.071517944336 24099.07421875 2.66
2245 231.111724853516 4500.54296875 0.5
2246 240.097366333008 25176.005859375 2.78
2247 241.081497192383 67114.1484375 7.41
2248 249.123306274414 153377.234375 16.94
2249 258.108184814453 74684.1171875 8.25
2250 276.116180419922 4201.1201171875 0.46
2251 277.118377685547 22414.9140625 2.48
2252 410.809265136719 3803.65478515625 0.42
2253
2254 RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:NA | adduct:NA
2255 MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444
2256 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434
2257 XCMS groupid (grpid): 678
2258 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
2259 PK$NUM_PEAK: 36
2260 PK$PEAK: m/z int. rel.int.
2261 109.076499938965 20519.05859375 2.96
2262 110.071670532227 13312.728515625 1.92
2263 112.021877288818 82710.44140625 11.93
2264 114.024883270264 11422.1201171875 1.65
2265 114.037540435791 11964.6186523438 1.73
2266 122.071590423584 6520.47412109375 0.94
2267 127.032573699951 458510.1875 66.16
2268 128.040382385254 693019.9375 100
2269 129.048179626465 56506.974609375 8.15
2270 136.077072143555 5147.11962890625 0.74
2271 136.086791992188 24540.8828125 3.54
2272 136.087356567383 18493.7109375 2.67
2273 137.094863891602 33973.240234375 4.9
2274 138.102523803711 30790.3271484375 4.44
2275 139.032348632812 76817.875 11.08
2276 140.118263244629 5251.27661132812 0.76
2277 141.048034667969 143918.6953125 20.77
2278 155.08113861084 33999.640625 4.91
2279 155.081764221191 37740.1806640625 5.45
2280 156.059150695801 3940.05224609375 0.57
2281 160.030166625977 29954.84375 4.32
2282 164.081848144531 7230.33959960938 1.04
2283 167.02766418457 7541.39672851562 1.09
2284 168.059448242188 6491.17895507812 0.94
2285 169.067504882812 5221.84265136719 0.75
2286 170.074562072754 158044.640625 22.81
2287 182.092384338379 361618.75 52.18
2288 184.108261108398 21158.958984375 3.05
2289 185.037742614746 78874.28125 11.38
2290 214.064086914062 40443.91796875 5.84
2291 215.071990966797 30502.037109375 4.4
2292 215.07300567627 17253.7470703125 2.49
2293 216.080032348633 236565.921875 34.14
2294 429.136611938477 45988.427734375 6.64
2295 429.138168334961 50634.658203125 7.31
2296 429.18994140625 6761.64990234375 0.98
2297
2298 RECORD_TITLE: MZ:436.215 | RT:113.6 | grpid:699 | file:NA | adduct:NA
2299 MS$FOCUSED_ION: PRECURSOR_M/Z 436.215002909334
2300 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
2301 XCMS groupid (grpid): 699
2302 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
2303 PK$NUM_PEAK: 10
2304 PK$PEAK: m/z int. rel.int.
2305 114.550689697266 3498.04321289062 3.12
2306 126.055046081543 4136.9013671875 3.69
2307 198.05632019043 3261.10668945312 2.91
2308 211.105438232422 20831.2734375 18.6
2309 238.933578491211 3566.369140625 3.18
2310 308.157409667969 49625.7265625 44.32
2311 308.725555419922 3355.22119140625 3
2312 391.194641113281 36035.12109375 32.18
2313 419.187896728516 22114.62890625 19.75
2314 436.216918945312 111983.46875 100
2315
2316 RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:NA | adduct:NA
2317 MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482
2318 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066
2319 XCMS groupid (grpid): 705
2320 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
2321 PK$NUM_PEAK: 21
2322 PK$PEAK: m/z int. rel.int.
2323 101.581962585449 3264.87109375 10.2
2324 116.071166992188 3482.65063476562 10.88
2325 132.101989746094 22861.818359375 71.43
2326 140.506622314453 3661.59790039062 11.44
2327 147.764419555664 3555.626953125 11.11
2328 166.32194519043 3513.9169921875 10.98
2329 173.128684997559 15047.4008789062 47.02
2330 190.630355834961 3462.4130859375 10.82
2331 219.13419342041 18938.3564453125 59.17
2332 223.021774291992 3237.18212890625 10.11
2333 237.121078491211 10533.7990722656 32.91
2334 241.07926940918 10459.0668945312 32.68
2335 272.117065429688 3352.75439453125 10.48
2336 272.986541748047 3474.1796875 10.86
2337 298.806793212891 3269.32861328125 10.21
2338 319.409149169922 3631.1552734375 11.35
2339 328.813140869141 3904.8525390625 12.2
2340 338.132110595703 21197.6826171875 66.23
2341 434.605041503906 3691.54809570312 11.53
2342 437.200073242188 32005.328125 100
2343 437.202575683594 31969.298828125 99.89
2344
2345 RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:NA | adduct:NA
2346 MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994
2347 AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446
2348 XCMS groupid (grpid): 739
2349 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
2350 PK$NUM_PEAK: 9
2351 PK$PEAK: m/z int. rel.int.
2352 102.97029876709 3784.47021484375 8.69
2353 104.049896240234 3122.90185546875 7.17
2354 116.335182189941 3076.12817382812 7.07
2355 116.576026916504 2942.82885742188 6.76
2356 173.128524780273 11933.6540527344 27.41
2357 183.460662841797 3233.1337890625 7.43
2358 242.185913085938 4649.87841796875 10.68
2359 431.172515869141 3883.38818359375 8.92
2360 452.189651489258 43539.763671875 100
2361
2362 RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:NA | adduct:NA
2363 MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101
2364 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
2365 XCMS groupid (grpid): 757
2366 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
2367 PK$NUM_PEAK: 10
2368 PK$PEAK: m/z int. rel.int.
2369 108.938446044922 3487.57153320312 0.24
2370 110.10814666748 3973.40063476562 0.28
2371 112.037200927734 64088.408203125 4.45
2372 143.304336547852 4037.703125 0.28
2373 150.591278076172 5008.4482421875 0.35
2374 153.052314758301 41625.958984375 2.89
2375 194.078971862793 5477.90405273438 0.38
2376 224.089454650879 63665.341796875 4.42
2377 242.099769592285 1441747.6875 100
2378 483.839416503906 4609.6552734375 0.32
2379
2380 RECORD_TITLE: MZ:462.2212 | RT:57.7 | grpid:759 | file:NA | adduct:NA
2381 MS$FOCUSED_ION: PRECURSOR_M/Z 462.22122959389
2382 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356
2383 XCMS groupid (grpid): 759
2384 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
2385 PK$NUM_PEAK: 33
2386 PK$PEAK: m/z int. rel.int.
2387 102.055290222168 25408.091796875 7.69
2388 114.073616027832 4833.80419921875 1.46
2389 115.087074279785 4629.81689453125 1.4
2390 116.070701599121 7154.1357421875 2.16
2391 118.086708068848 16256.9169921875 4.92
2392 120.065902709961 45274.0078125 13.7
2393 127.086898803711 6351.52294921875 1.92
2394 129.102325439453 330451.9375 100
2395 130.050109863281 20902.541015625 6.33
2396 139.086563110352 4282.58251953125 1.3
2397 141.065887451172 19794.552734375 5.99
2398 143.081634521484 4180.470703125 1.27
2399 145.060836791992 12183.693359375 3.69
2400 155.082183837891 6239.6240234375 1.89
2401 155.117782592773 16064.8671875 4.86
2402 157.097106933594 126526.3125 38.29
2403 159.076431274414 88771.7109375 26.86
2404 169.824691772461 3394.9814453125 1.03
2405 173.09196472168 47060.4453125 14.24
2406 175.107482910156 14841.31640625 4.49
2407 183.076766967773 6105.44970703125 1.85
2408 183.113021850586 14382.08203125 4.35
2409 187.071426391602 43003.76171875 13.01
2410 187.107849121094 41273.53125 12.49
2411 191.102890014648 6334.61572265625 1.92
2412 215.102142333984 27825.716796875 8.42
2413 252.097564697266 4154.2255859375 1.26
2414 262.139984130859 4305.97509765625 1.3
2415 270.107604980469 18771.7109375 5.68
2416 272.124145507812 107939.2109375 32.66
2417 274.102722167969 5811.99951171875 1.76
2418 288.119079589844 46286.41015625 14.01
2419 359.028900146484 14643.9267578125 4.43
2420
2421 RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:NA | adduct:NA
2422 MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819
2423 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
2424 XCMS groupid (grpid): 787
2425 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
2426 PK$NUM_PEAK: 18
2427 PK$PEAK: m/z int. rel.int.
2428 102.055328369141 20673.876953125 11.45
2429 116.07088470459 19897.814453125 11.02
2430 126.055053710938 43490.20703125 24.1
2431 127.058502197266 15861.7431640625 8.79
2432 130.050018310547 19434.638671875 10.77
2433 138.054931640625 180482.1875 100
2434 139.058486938477 99697.390625 55.24
2435 144.065582275391 49917.9921875 27.66
2436 145.068878173828 21013.943359375 11.64
2437 148.06037902832 60128.3203125 33.32
2438 149.064025878906 19258.330078125 10.67
2439 168.065734863281 34263.20703125 18.98
2440 169.069137573242 19527.5078125 10.82
2441 186.076034545898 28047.16015625 15.54
2442 187.079437255859 19129.1875 10.6
2443 276.075790405273 5173.6982421875 2.87
2444 301.13948059082 13626.3889160156 7.55
2445 302.141845703125 24162.619140625 13.39
2446
2447 RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:NA | adduct:NA
2448 MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989
2449 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
2450 XCMS groupid (grpid): 812
2451 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
2452 PK$NUM_PEAK: 7
2453 PK$PEAK: m/z int. rel.int.
2454 103.690208435059 5716.66162109375 0.05
2455 112.050846099854 11784687 100
2456 174.621200561523 5244.80419921875 0.04
2457 200.266555786133 5990.37744140625 0.05
2458 244.092681884766 114135.3828125 0.97
2459 294.906677246094 6473.75732421875 0.05
2460 448.8837890625 6051.86181640625 0.05
2461
2462 RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:NA | adduct:NA
2463 MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669
2464 AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528
2465 XCMS groupid (grpid): 830
2466 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
2467 PK$NUM_PEAK: 43
2468 PK$PEAK: m/z int. rel.int.
2469 101.02392578125 4665.49853515625 0.46
2470 102.055374145508 147275.96875 14.46
2471 102.392883300781 3496.21337890625 0.34
2472 108.04434967041 4591.63720703125 0.45
2473 108.044906616211 7338.142578125 0.72
2474 109.028678894043 35977.96484375 3.53
2475 110.060516357422 4515.4990234375 0.44
2476 112.050483703613 5202.08544921875 0.51
2477 114.055294036865 8047.6591796875 0.79
2478 116.070938110352 148026.921875 14.53
2479 126.055130004883 383223.53125 37.62
2480 127.039051055908 19638.7255859375 1.93
2481 130.049903869629 124625.0859375 12.23
2482 131.064346313477 4367.2939453125 0.43
2483 133.538024902344 3557.1923828125 0.35
2484 134.355972290039 4310.93603515625 0.42
2485 136.169921875 4170.79638671875 0.41
2486 138.054985046387 1018626.90625 100
2487 140.379119873047 4150.32763671875 0.41
2488 144.054061889648 6955.7412109375 0.68
2489 144.065574645996 275421.6875 27.04
2490 148.060394287109 523997.53125 51.44
2491 150.054046630859 3918.6318359375 0.38
2492 168.051147460938 6748.05224609375 0.66
2493 168.065574645996 174448.5546875 17.13
2494 186.076110839844 123347.046875 12.11
2495 197.289779663086 4408.47607421875 0.43
2496 219.097625732422 8514.79125976562 0.84
2497 230.102722167969 7866.95288085938 0.77
2498 239.558517456055 4159.935546875 0.41
2499 258.096481323242 12516.89453125 1.23
2500 285.323272705078 4496.87939453125 0.44
2501 291.116821289062 6737.97021484375 0.66
2502 291.118927001953 8675.626953125 0.85
2503 301.107269287109 5462.4970703125 0.54
2504 301.139266967773 89015.59375 8.74
2505 302.220367431641 3734.84155273438 0.37
2506 319.864624023438 4290.947265625 0.42
2507 329.133895874023 12967.8857421875 1.27
2508 332.25048828125 4750.3056640625 0.47
2509 342.581665039062 3982.03881835938 0.39
2510 376.824645996094 3809.353515625 0.37
2511 426.685913085938 4104.65283203125 0.4
2512
2513 RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:NA | adduct:NA
2514 MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313
2515 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
2516 XCMS groupid (grpid): 840
2517 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
2518 PK$NUM_PEAK: 15
2519 PK$PEAK: m/z int. rel.int.
2520 110.071098327637 19380.7294921875 1.67
2521 113.020816802979 9337.1875 0.81
2522 136.075546264648 26832.8837890625 2.32
2523 138.054496765137 22557.607421875 1.95
2524 208.058097839355 58436.056640625 5.05
2525 226.068435668945 146951.8125 12.7
2526 236.147369384766 6149.79077148438 0.53
2527 279.0947265625 24795.88671875 2.14
2528 298.089447021484 615103.03125 53.15
2529 323.121139526367 466568.765625 40.32
2530 351.116027832031 196796 17.01
2531 369.126586914062 886075.9375 76.57
2532 452.164505004883 53825.01953125 4.65
2533 480.157821655273 18973.7768554688 1.64
2534 498.169281005859 1157278.375 100
2535
2536 RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:NA | adduct:NA
2537 MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464
2538 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086
2539 XCMS groupid (grpid): 843
2540 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0
2541 PK$NUM_PEAK: 9
2542 PK$PEAK: m/z int. rel.int.
2543 110.034912109375 5403.05908203125 0.28
2544 118.086486816406 5748.27075195312 0.3
2545 119.035583496094 4770.26611328125 0.25
2546 137.045799255371 1940576.6875 100
2547 143.80290222168 3752.88916015625 0.19
2548 185.164245605469 6015.66552734375 0.31
2549 188.177719116211 3627.47534179688 0.19
2550 231.170310974121 77430.171875 3.99
2551 473.909973144531 4030.2705078125 0.21
2552