Mercurial > repos > computational-metabolomics > mspurity_combineannotations

comparison test-data/createMSP_output_scans_all.msp @ 0:7f3183988100 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 13:51:34 -0500
parents
children
comparison
equal deleted inserted replaced
-1:000000000000 0:7f3183988100
1 RECORD_TITLE: MZ:112.0507 | RT:67.5 | grpid:12 | file:1 | adduct:NA
2 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050704956055
3 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
4 XCMS groupid (grpid): 12
5 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
6 PK$NUM_PEAK: 1
7 PK$PEAK: m/z int. rel.int.
8 112.050888061523 440629.6875 100
9
10 RECORD_TITLE: MZ:112.0507 | RT:67.6 | grpid:12 | file:2 | adduct:NA
11 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050743103027
12 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034
13 XCMS groupid (grpid): 12
14 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
15 PK$NUM_PEAK: 2
16 PK$PEAK: m/z int. rel.int.
17 112.050880432129 565117.25 100
18 126.53768157959 2499.31469726562 0.44
19
20 RECORD_TITLE: MZ:113.0347 | RT:83.4 | grpid:14 | file:1 | adduct:NA
21 MS$FOCUSED_ION: PRECURSOR_M/Z 113.034736633301
22 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
23 XCMS groupid (grpid): 14
24 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
25 PK$NUM_PEAK: 1
26 PK$PEAK: m/z int. rel.int.
27 113.034782409668 13262784 100
28
29 RECORD_TITLE: MZ:113.0347 | RT:83.6 | grpid:14 | file:2 | adduct:NA
30 MS$FOCUSED_ION: PRECURSOR_M/Z 113.034736633301
31 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
32 XCMS groupid (grpid): 14
33 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
34 PK$NUM_PEAK: 2
35 PK$PEAK: m/z int. rel.int.
36 112.999992370605 67035.0703125 0.84
37 113.034805297852 7964904.5 100
38
39 RECORD_TITLE: MZ:113.0347 | RT:83.6 | grpid:14 | file:2 | adduct:NA
40 MS$FOCUSED_ION: PRECURSOR_M/Z 113.034713745117
41 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
42 XCMS groupid (grpid): 14
43 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
44 PK$NUM_PEAK: 9
45 PK$PEAK: m/z int. rel.int.
46 111.010963439941 2912.13012695312 1.32
47 113.000129699707 40987.0078125 18.63
48 113.008010864258 31639.541015625 14.38
49 113.034889221191 219966.0625 100
50 113.060173034668 14124.5009765625 6.42
51 113.070793151855 3284.5654296875 1.49
52 113.107765197754 7978.56494140625 3.63
53 122.0078125 3665.08813476562 1.67
54 133.994140625 1813.58288574219 0.82
55
56 RECORD_TITLE: MZ:116.0708 | RT:47.7 | grpid:17 | file:1 | adduct:NA
57 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070838928223
58 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
59 XCMS groupid (grpid): 17
60 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
61 PK$NUM_PEAK: 3
62 PK$PEAK: m/z int. rel.int.
63 116.016784667969 3725.93701171875 3.82
64 116.070854187012 97631.5859375 100
65 116.107086181641 3945.32666015625 4.04
66
67 RECORD_TITLE: MZ:116.0708 | RT:47.7 | grpid:17 | file:1 | adduct:NA
68 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070831298828
69 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
70 XCMS groupid (grpid): 17
71 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
72 PK$NUM_PEAK: 4
73 PK$PEAK: m/z int. rel.int.
74 103.129020690918 4419.71240234375 0.25
75 116.016410827637 5682.14404296875 0.32
76 116.070899963379 1782171 100
77 130.027648925781 4081.13793945312 0.23
78
79 RECORD_TITLE: MZ:116.0708 | RT:47.7 | grpid:17 | file:1 | adduct:NA
80 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070770263672
81 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
82 XCMS groupid (grpid): 17
83 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
84 PK$NUM_PEAK: 3
85 PK$PEAK: m/z int. rel.int.
86 116.016830444336 14364.7841796875 9.61
87 116.070922851562 149471.265625 100
88 116.107421875 8359.9033203125 5.59
89
90 RECORD_TITLE: MZ:116.0708 | RT:47.8 | grpid:17 | file:2 | adduct:NA
91 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070816040039
92 AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411
93 XCMS groupid (grpid): 17
94 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
95 PK$NUM_PEAK: 4
96 PK$PEAK: m/z int. rel.int.
97 107.270111083984 1726.61291503906 1.71
98 116.016410827637 2890.4951171875 2.87
99 116.070892333984 100876.1328125 100
100 116.107200622559 2424.61303710938 2.4
101
102 RECORD_TITLE: MZ:116.0708 | RT:47.8 | grpid:17 | file:2 | adduct:NA
103 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070823669434
104 AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411
105 XCMS groupid (grpid): 17
106 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
107 PK$NUM_PEAK: 1
108 PK$PEAK: m/z int. rel.int.
109 116.070892333984 1847702.625 100
110
111 RECORD_TITLE: MZ:116.0708 | RT:47.8 | grpid:17 | file:2 | adduct:NA
112 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070785522461
113 AC$CHROMATOGRAPHY: RETENTION_TIME 47.814411
114 XCMS groupid (grpid): 17
115 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
116 PK$NUM_PEAK: 3
117 PK$PEAK: m/z int. rel.int.
118 116.016609191895 4434.369140625 2.68
119 116.070899963379 165623.640625 100
120 116.107322692871 11372.48828125 6.87
121
122 RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:1 | adduct:NA
123 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101821899414
124 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
125 XCMS groupid (grpid): 41
126 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
127 PK$NUM_PEAK: 2
128 PK$PEAK: m/z int. rel.int.
129 117.877166748047 5004.6640625 1.83
130 132.101867675781 273406.25 100
131
132 RECORD_TITLE: MZ:132.1019 | RT:73.5 | grpid:41 | file:1 | adduct:NA
133 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101867675781
134 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
135 XCMS groupid (grpid): 41
136 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
137 PK$NUM_PEAK: 2
138 PK$PEAK: m/z int. rel.int.
139 130.186950683594 121726.4453125 3.06
140 132.102035522461 3973065.5 100
141
142 RECORD_TITLE: MZ:132.1019 | RT:73.5 | grpid:41 | file:1 | adduct:NA
143 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101852416992
144 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
145 XCMS groupid (grpid): 41
146 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
147 PK$NUM_PEAK: 1
148 PK$PEAK: m/z int. rel.int.
149 132.102142333984 77799.46875 100
150
151 RECORD_TITLE: MZ:132.1019 | RT:73.7 | grpid:41 | file:2 | adduct:NA
152 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101852416992
153 AC$CHROMATOGRAPHY: RETENTION_TIME 73.692786
154 XCMS groupid (grpid): 41
155 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
156 PK$NUM_PEAK: 3
157 PK$PEAK: m/z int. rel.int.
158 132.101989746094 402822.6875 100
159 144.278900146484 7715.68994140625 1.92
160 146.682891845703 7014.509765625 1.74
161
162 RECORD_TITLE: MZ:132.1018 | RT:73.7 | grpid:41 | file:2 | adduct:NA
163 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101806640625
164 AC$CHROMATOGRAPHY: RETENTION_TIME 73.692786
165 XCMS groupid (grpid): 41
166 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
167 PK$NUM_PEAK: 2
168 PK$PEAK: m/z int. rel.int.
169 104.964813232422 111113.6796875 3.34
170 132.102066040039 3328366.75 100
171
172 RECORD_TITLE: MZ:132.1019 | RT:73.7 | grpid:41 | file:2 | adduct:NA
173 MS$FOCUSED_ION: PRECURSOR_M/Z 132.10188293457
174 AC$CHROMATOGRAPHY: RETENTION_TIME 73.692786
175 XCMS groupid (grpid): 41
176 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
177 PK$NUM_PEAK: 2
178 PK$PEAK: m/z int. rel.int.
179 115.43724822998 2424.57958984375 3.61
180 132.102035522461 67118.03125 100
181
182 RECORD_TITLE: MZ:137.0457 | RT:127 | grpid:47 | file:1 | adduct:NA
183 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045669555664
184 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
185 XCMS groupid (grpid): 47
186 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
187 PK$NUM_PEAK: 7
188 PK$PEAK: m/z int. rel.int.
189 110.03524017334 25444.263671875 4.06
190 112.051010131836 2055.68725585938 0.33
191 119.035636901855 19219.568359375 3.07
192 127.993309020996 1960.09631347656 0.31
193 136.124038696289 2269.25805664062 0.36
194 137.045867919922 626313 100
195 154.112442016602 2006.76232910156 0.32
196
197 RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:1 | adduct:NA
198 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045639038086
199 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
200 XCMS groupid (grpid): 47
201 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
202 PK$NUM_PEAK: 9
203 PK$PEAK: m/z int. rel.int.
204 104.860054016113 30638.400390625 0.09
205 110.028198242188 67928.296875 0.21
206 110.035293579102 1441146.625 4.36
207 110.559509277344 33952.66015625 0.1
208 112.050506591797 73567.3125 0.22
209 119.035423278809 1085099.625 3.28
210 128.045852661133 75962.28125 0.23
211 137.045822143555 33090892 100
212 138.030548095703 43127.65234375 0.13
213
214 RECORD_TITLE: MZ:137.0457 | RT:127.2 | grpid:47 | file:2 | adduct:NA
215 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045669555664
216 AC$CHROMATOGRAPHY: RETENTION_TIME 127.214454
217 XCMS groupid (grpid): 47
218 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
219 PK$NUM_PEAK: 7
220 PK$PEAK: m/z int. rel.int.
221 109.06566619873 2550.77392578125 0.31
222 110.035385131836 39166.78515625 4.69
223 112.050643920898 2451.17553710938 0.29
224 119.035369873047 30733.126953125 3.68
225 137.045852661133 835163 100
226 138.029312133789 2125.6455078125 0.25
227 159.283874511719 2343.61376953125 0.28
228
229 RECORD_TITLE: MZ:137.0456 | RT:127.2 | grpid:47 | file:2 | adduct:NA
230 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045623779297
231 AC$CHROMATOGRAPHY: RETENTION_TIME 127.214454
232 XCMS groupid (grpid): 47
233 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
234 PK$NUM_PEAK: 6
235 PK$PEAK: m/z int. rel.int.
236 110.035171508789 541516.5625 4.44
237 112.050842285156 21607.146484375 0.18
238 119.020355224609 16488.48828125 0.14
239 119.035461425781 370753.6875 3.04
240 128.04508972168 18434.0234375 0.15
241 137.045776367188 12204322 100
242
243 RECORD_TITLE: MZ:138.0548 | RT:50.7 | grpid:48 | file:1 | adduct:NA
244 MS$FOCUSED_ION: PRECURSOR_M/Z 138.054763793945
245 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
246 XCMS groupid (grpid): 48
247 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
248 PK$NUM_PEAK: 9
249 PK$PEAK: m/z int. rel.int.
250 110.06037902832 154849 5.48
251 110.07154083252 10831.705078125 0.38
252 112.638984680176 2110.72314453125 0.07
253 125.82527923584 2704.64916992188 0.1
254 133.075561523438 2757.38256835938 0.1
255 138.054885864258 2827643.5 100
256 142.371643066406 2126.2236328125 0.08
257 149.295120239258 2391.84985351562 0.08
258 154.050003051758 4839.1943359375 0.17
259
260 RECORD_TITLE: MZ:138.0549 | RT:50.7 | grpid:48 | file:1 | adduct:NA
261 MS$FOCUSED_ION: PRECURSOR_M/Z 138.05485534668
262 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
263 XCMS groupid (grpid): 48
264 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
265 PK$NUM_PEAK: 5
266 PK$PEAK: m/z int. rel.int.
267 110.060394287109 809952.625 6.12
268 110.07243347168 14605.1689453125 0.11
269 133.07551574707 8368.701171875 0.06
270 138.054916381836 13243313 100
271 154.049591064453 40592.00390625 0.31
272
273 RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:1 | adduct:NA
274 MS$FOCUSED_ION: PRECURSOR_M/Z 138.054748535156
275 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
276 XCMS groupid (grpid): 48
277 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
278 PK$NUM_PEAK: 15
279 PK$PEAK: m/z int. rel.int.
280 104.561706542969 2237.48193359375 0.8
281 105.649337768555 1918.06628417969 0.69
282 110.060264587402 14235.369140625 5.1
283 112.067329406738 3035.64477539062 1.09
284 112.076034545898 2861.85229492188 1.03
285 114.089561462402 7900.39501953125 2.83
286 122.043327331543 19102.623046875 6.85
287 122.060127258301 17191.40234375 6.16
288 125.941802978516 2050.11328125 0.73
289 132.706451416016 2605.63745117188 0.93
290 138.054718017578 7778.22119140625 2.79
291 140.059799194336 278945.53125 100
292 140.068283081055 34274.2890625 12.29
293 151.918930053711 2187.79418945312 0.78
294 154.676849365234 1895.96264648438 0.68
295
296 RECORD_TITLE: MZ:138.0548 | RT:50.7 | grpid:48 | file:1 | adduct:NA
297 MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312
298 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
299 XCMS groupid (grpid): 48
300 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
301 PK$NUM_PEAK: 4
302 PK$PEAK: m/z int. rel.int.
303 110.060348510742 36283.7578125 6.69
304 110.07194519043 2731.20166015625 0.5
305 138.018905639648 16821.951171875 3.1
306 138.055023193359 542459.3125 100
307
308 RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2 | adduct:NA
309 MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312
310 AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338
311 XCMS groupid (grpid): 48
312 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
313 PK$NUM_PEAK: 7
314 PK$PEAK: m/z int. rel.int.
315 110.060409545898 151747.359375 6.55
316 110.071807861328 12626.90234375 0.54
317 128.93376159668 2266.6416015625 0.1
318 136.491333007812 2493.95458984375 0.11
319 138.054901123047 2317689.75 100
320 154.049453735352 5643.62890625 0.24
321 159.010818481445 2415.3876953125 0.1
322
323 RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2 | adduct:NA
324 MS$FOCUSED_ION: PRECURSOR_M/Z 138.054809570312
325 AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338
326 XCMS groupid (grpid): 48
327 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
328 PK$NUM_PEAK: 4
329 PK$PEAK: m/z int. rel.int.
330 110.060356140137 460011.53125 6.05
331 133.075698852539 4484.33251953125 0.06
332 138.054885864258 7605866.5 100
333 154.049728393555 24022.63671875 0.32
334
335 RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2 | adduct:NA
336 MS$FOCUSED_ION: PRECURSOR_M/Z 138.054824829102
337 AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338
338 XCMS groupid (grpid): 48
339 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
340 PK$NUM_PEAK: 9
341 PK$PEAK: m/z int. rel.int.
342 110.060348510742 4069.12109375 5.01
343 122.04337310791 4113.560546875 5.07
344 122.060043334961 10164.9873046875 12.53
345 138.054672241211 2520.85302734375 3.11
346 140.034606933594 2762.57080078125 3.4
347 140.059844970703 81146.265625 100
348 140.068984985352 20009.826171875 24.66
349 140.080047607422 3898.39721679688 4.8
350 140.11799621582 2213.65893554688 2.73
351
352 RECORD_TITLE: MZ:138.0548 | RT:50.8 | grpid:48 | file:2 | adduct:NA
353 MS$FOCUSED_ION: PRECURSOR_M/Z 138.054779052734
354 AC$CHROMATOGRAPHY: RETENTION_TIME 50.8435338
355 XCMS groupid (grpid): 48
356 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
357 PK$NUM_PEAK: 7
358 PK$PEAK: m/z int. rel.int.
359 107.285202026367 2362.6787109375 0.64
360 110.060592651367 32966.80859375 8.97
361 110.071556091309 3176.22973632812 0.86
362 138.017440795898 19174.861328125 5.22
363 138.05500793457 367633.15625 100
364 147.150115966797 2258.70825195312 0.61
365 154.634841918945 2410.57446289062 0.66
366
367 RECORD_TITLE: MZ:138.0488 | RT:127 | grpid:49 | file:1 | adduct:NA
368 MS$FOCUSED_ION: PRECURSOR_M/Z 138.048767089844
369 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
370 XCMS groupid (grpid): 49
371 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
372 PK$NUM_PEAK: 7
373 PK$PEAK: m/z int. rel.int.
374 110.035133361816 4197.11962890625 1.03
375 111.032066345215 2933.20043945312 0.72
376 111.03865814209 19436.671875 4.75
377 120.031585693359 3442.69409179688 0.84
378 120.038940429688 10890.13671875 2.66
379 131.267166137695 2650.74243164062 0.65
380 138.049896240234 408864.25 100
381
382 RECORD_TITLE: MZ:138.0488 | RT:126.4 | grpid:49 | file:2 | adduct:NA
383 MS$FOCUSED_ION: PRECURSOR_M/Z 138.048797607422
384 AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198
385 XCMS groupid (grpid): 49
386 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
387 PK$NUM_PEAK: 5
388 PK$PEAK: m/z int. rel.int.
389 111.032066345215 4279.24560546875 0.77
390 111.038848876953 24677.09765625 4.42
391 120.038902282715 18950.03125 3.39
392 137.396865844727 3584.59228515625 0.64
393 138.05012512207 558628.8125 100
394
395 RECORD_TITLE: MZ:140.0681 | RT:46.2 | grpid:51 | file:1 | adduct:NA
396 MS$FOCUSED_ION: PRECURSOR_M/Z 140.068130493164
397 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
398 XCMS groupid (grpid): 51
399 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
400 PK$NUM_PEAK: 4
401 PK$PEAK: m/z int. rel.int.
402 108.959754943848 2408.8056640625 0.09
403 114.089195251465 280537.40625 10.59
404 140.068115234375 2649786.75 100
405 143.032638549805 2735.88037109375 0.1
406
407 RECORD_TITLE: MZ:140.0681 | RT:46.3 | grpid:51 | file:2 | adduct:NA
408 MS$FOCUSED_ION: PRECURSOR_M/Z 140.068084716797
409 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926
410 XCMS groupid (grpid): 51
411 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
412 PK$NUM_PEAK: 2
413 PK$PEAK: m/z int. rel.int.
414 114.089164733887 856653.625 10.81
415 140.068130493164 7923872 100
416
417 RECORD_TITLE: MZ:146.1175 | RT:46.2 | grpid:62 | file:1 | adduct:NA
418 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117492675781
419 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
420 XCMS groupid (grpid): 62
421 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
422 PK$NUM_PEAK: 8
423 PK$PEAK: m/z int. rel.int.
424 101.070411682129 2306.69653320312 0.18
425 102.055847167969 2466.92114257812 0.19
426 118.065521240234 11230.220703125 0.86
427 128.071258544922 5083.78173828125 0.39
428 130.049835205078 43469.9453125 3.31
429 130.086441040039 3820.66918945312 0.29
430 146.117553710938 1311766.875 100
431 147.075866699219 2905.49487304688 0.22
432
433 RECORD_TITLE: MZ:146.1173 | RT:46.2 | grpid:62 | file:1 | adduct:NA
434 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117309570312
435 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
436 XCMS groupid (grpid): 62
437 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
438 PK$NUM_PEAK: 11
439 PK$PEAK: m/z int. rel.int.
440 100.021820068359 11993.6435546875 1.11
441 108.055770874023 9930.2236328125 0.92
442 118.06534576416 13944.4609375 1.3
443 125.844314575195 2225.98388671875 0.21
444 128.070724487305 9680.466796875 0.9
445 130.049301147461 3144.66137695312 0.29
446 130.086624145508 3010.53491210938 0.28
447 146.028610229492 10309.349609375 0.96
448 146.059936523438 9525.1728515625 0.89
449 146.117538452148 1075921.125 100
450 150.785629272461 2500.5302734375 0.23
451
452 RECORD_TITLE: MZ:146.1174 | RT:46.3 | grpid:62 | file:2 | adduct:NA
453 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117416381836
454 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926
455 XCMS groupid (grpid): 62
456 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
457 PK$NUM_PEAK: 5
458 PK$PEAK: m/z int. rel.int.
459 108.055931091309 22471.4453125 0.13
460 112.465751647949 20960.951171875 0.12
461 128.070281982422 32862.80078125 0.19
462 144.766357421875 23252.271484375 0.13
463 146.117492675781 17260586 100
464
465 RECORD_TITLE: MZ:146.1174 | RT:46.3 | grpid:62 | file:2 | adduct:NA
466 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117370605469
467 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926
468 XCMS groupid (grpid): 62
469 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
470 PK$NUM_PEAK: 9
471 PK$PEAK: m/z int. rel.int.
472 100.021903991699 25367.83984375 9.16
473 108.055641174316 3113.50927734375 1.12
474 114.566963195801 2266.10009765625 0.82
475 115.129852294922 2413.13818359375 0.87
476 118.06534576416 21870.080078125 7.89
477 130.049789428711 2536.23486328125 0.92
478 146.028137207031 3722.75390625 1.34
479 146.059906005859 12109.3056640625 4.37
480 146.117568969727 277069.8125 100
481
482 RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:1 | adduct:NA
483 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043823242188
484 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
485 XCMS groupid (grpid): 63
486 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
487 PK$NUM_PEAK: 11
488 PK$PEAK: m/z int. rel.int.
489 101.071250915527 3223.7529296875 0.09
490 102.047164916992 3041.80541992188 0.09
491 102.05525970459 4850.5537109375 0.14
492 103.054618835449 224978.265625 6.62
493 119.049324035645 3398717.25 100
494 123.77320098877 3188.40380859375 0.09
495 130.050064086914 63000.25 1.85
496 130.086273193359 109294.3984375 3.22
497 147.043960571289 952724 28.03
498 147.112701416016 13311.6767578125 0.39
499 160.07568359375 11708.4287109375 0.34
500
501 RECORD_TITLE: MZ:147.0439 | RT:70.5 | grpid:63 | file:1 | adduct:NA
502 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043853759766
503 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
504 XCMS groupid (grpid): 63
505 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
506 PK$NUM_PEAK: 13
507 PK$PEAK: m/z int. rel.int.
508 101.071273803711 4550.1181640625 0.14
509 103.048835754395 5009.00244140625 0.15
510 103.054618835449 202457.375 6.18
511 119.049331665039 3278027.5 100
512 120.011581420898 2644.65014648438 0.08
513 129.069915771484 3654.64453125 0.11
514 130.049911499023 61348.62109375 1.87
515 130.086227416992 94937.890625 2.9
516 131.550384521484 3396.27563476562 0.1
517 136.545654296875 2581.0390625 0.08
518 147.043960571289 978799.1875 29.86
519 147.112838745117 14170.591796875 0.43
520 160.075088500977 3768.91259765625 0.11
521
522 RECORD_TITLE: MZ:147.0438 | RT:70.6 | grpid:63 | file:2 | adduct:NA
523 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043838500977
524 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
525 XCMS groupid (grpid): 63
526 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
527 PK$NUM_PEAK: 15
528 PK$PEAK: m/z int. rel.int.
529 101.071350097656 3549.74267578125 0.12
530 103.054641723633 188622.484375 6.21
531 112.236755371094 2519.7568359375 0.08
532 119.049362182617 3037621.25 100
533 120.011337280273 3365.046875 0.11
534 124.979553222656 2343.61987304688 0.08
535 129.070343017578 3855.43994140625 0.13
536 129.10237121582 3090.92822265625 0.1
537 130.050094604492 73624.921875 2.42
538 130.086318969727 80890.1640625 2.66
539 147.044006347656 834451.0625 27.47
540 147.079299926758 12881.609375 0.42
541 147.112747192383 5908.45263671875 0.19
542 152.669158935547 2885.892578125 0.1
543 160.076049804688 3953.13061523438 0.13
544
545 RECORD_TITLE: MZ:147.0438 | RT:70.6 | grpid:63 | file:2 | adduct:NA
546 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043838500977
547 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
548 XCMS groupid (grpid): 63
549 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
550 PK$NUM_PEAK: 13
551 PK$PEAK: m/z int. rel.int.
552 101.07152557373 2745.65698242188 0.08
553 102.055274963379 3918.08203125 0.12
554 103.054626464844 219682.390625 6.53
555 119.049339294434 3361922.25 100
556 126.545722961426 2381.10522460938 0.07
557 129.070129394531 2753.92504882812 0.08
558 130.049987792969 71854.2265625 2.14
559 130.076995849609 5364.62841796875 0.16
560 130.08625793457 95765.5234375 2.85
561 147.043991088867 928020.625 27.6
562 147.080383300781 14796.041015625 0.44
563 147.1123046875 5472.1298828125 0.16
564 160.076309204102 3128.19555664062 0.09
565
566 RECORD_TITLE: MZ:148.0426 | RT:64.4 | grpid:66 | file:1 | adduct:NA
567 MS$FOCUSED_ION: PRECURSOR_M/Z 148.042587280273
568 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
569 XCMS groupid (grpid): 66
570 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
571 PK$NUM_PEAK: 15
572 PK$PEAK: m/z int. rel.int.
573 102.001251220703 418360.65625 27.27
574 102.037628173828 26940.125 1.76
575 102.055305480957 31787.623046875 2.07
576 102.902954101562 2297.19018554688 0.15
577 103.082748413086 2655.95483398438 0.17
578 120.011619567871 1534089.125 100
579 122.01634979248 2559.43994140625 0.17
580 130.050140380859 17183.017578125 1.12
581 130.085998535156 4824.86083984375 0.31
582 131.052658081055 3329.10791015625 0.22
583 131.089935302734 3828.04296875 0.25
584 133.019241333008 31002.017578125 2.02
585 134.02668762207 3603.13940429688 0.23
586 148.042633056641 1333085.75 86.9
587 160.701766967773 2493.13793945312 0.16
588
589 RECORD_TITLE: MZ:148.0426 | RT:64.6 | grpid:66 | file:2 | adduct:NA
590 MS$FOCUSED_ION: PRECURSOR_M/Z 148.042556762695
591 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
592 XCMS groupid (grpid): 66
593 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
594 PK$NUM_PEAK: 12
595 PK$PEAK: m/z int. rel.int.
596 102.00122833252 571447.9375 28.8
597 102.037757873535 37633.34765625 1.9
598 102.055305480957 19940.044921875 1.01
599 120.011611938477 1984001.875 100
600 130.050033569336 15060.462890625 0.76
601 130.086196899414 5560.50439453125 0.28
602 131.053466796875 4939.97802734375 0.25
603 131.089218139648 4804.13818359375 0.24
604 133.019287109375 34545.609375 1.74
605 134.027465820312 5199.03125 0.26
606 148.042617797852 1724357.375 86.91
607 157.48600769043 2885.98486328125 0.15
608
609 RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:1 | adduct:NA
610 MS$FOCUSED_ION: PRECURSOR_M/Z 149.026306152344
611 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
612 XCMS groupid (grpid): 67
613 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
614 PK$NUM_PEAK: 22
615 PK$PEAK: m/z int. rel.int.
616 104.016586303711 38437.609375 1.57
617 109.031661987305 21351.47265625 0.87
618 111.011131286621 2452703.75 100
619 112.343109130859 2894.3193359375 0.12
620 113.015518188477 4849.234375 0.2
621 115.005714416504 3792.97241210938 0.15
622 116.98600769043 54908.22265625 2.24
623 120.011344909668 270582.1875 11.03
624 121.015243530273 3457.28002929688 0.14
625 121.028663635254 77434.7109375 3.16
626 121.038375854492 5408.986328125 0.22
627 125.026588439941 18016.30859375 0.73
628 129.021530151367 75003.7578125 3.06
629 131.049423217773 11337.5048828125 0.46
630 132.047546386719 5366.337890625 0.22
631 134.02685546875 160140.59375 6.53
632 134.996459960938 50629.9765625 2.06
633 140.00178527832 6121.4052734375 0.25
634 149.026306152344 1669850.25 68.08
635 152.037475585938 25918.962890625 1.06
636 153.007186889648 12562.2216796875 0.51
637 158.012786865234 17251.59375 0.7
638
639 RECORD_TITLE: MZ:149.0263 | RT:91.4 | grpid:67 | file:2 | adduct:NA
640 MS$FOCUSED_ION: PRECURSOR_M/Z 149.026321411133
641 AC$CHROMATOGRAPHY: RETENTION_TIME 91.376562
642 XCMS groupid (grpid): 67
643 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
644 PK$NUM_PEAK: 22
645 PK$PEAK: m/z int. rel.int.
646 104.0166015625 32986.94921875 1.39
647 109.032051086426 26353.259765625 1.11
648 110.097152709961 2624.76928710938 0.11
649 111.011177062988 2377988.25 100
650 113.015480041504 5828.708984375 0.25
651 116.986236572266 54954.22265625 2.31
652 120.01139831543 238866.125 10.04
653 121.015419006348 4123.71875 0.17
654 121.028648376465 78656.65625 3.31
655 121.03840637207 5238.35595703125 0.22
656 121.065780639648 3160.08813476562 0.13
657 125.026496887207 18683.44921875 0.79
658 129.021499633789 78875.828125 3.32
659 131.049285888672 3986.47094726562 0.17
660 134.026901245117 148034.796875 6.23
661 134.996490478516 57903.265625 2.43
662 136.622482299805 2669.64990234375 0.11
663 140.001846313477 5695.8232421875 0.24
664 149.026336669922 1653409.625 69.53
665 152.037338256836 21732.1015625 0.91
666 153.007202148438 10810.724609375 0.45
667 158.012619018555 19154.71875 0.81
668
669 RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:1 | adduct:NA
670 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058166503906
671 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
672 XCMS groupid (grpid): 68
673 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
674 PK$NUM_PEAK: 9
675 PK$PEAK: m/z int. rel.int.
676 101.579109191895 20766.212890625 0.15
677 102.055404663086 4154222.25 29.71
678 104.053276062012 13982832 100
679 105.000991821289 131116.5625 0.94
680 105.037223815918 266003.90625 1.9
681 133.031875610352 9440187 67.51
682 150.038681030273 92384.0703125 0.66
683 150.058349609375 1694299.125 12.12
684 155.097625732422 22783.2734375 0.16
685
686 RECORD_TITLE: MZ:150.0581 | RT:62.9 | grpid:68 | file:1 | adduct:NA
687 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058135986328
688 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
689 XCMS groupid (grpid): 68
690 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
691 PK$NUM_PEAK: 13
692 PK$PEAK: m/z int. rel.int.
693 102.055458068848 51413.23828125 32.64
694 103.99649810791 3555.7119140625 2.26
695 104.053283691406 157500.5625 100
696 122.007637023926 16069.3701171875 10.2
697 122.059936523438 4208.95556640625 2.67
698 133.031829833984 106562.1796875 67.66
699 143.242492675781 2529.74877929688 1.61
700 150.026901245117 18927.78125 12.02
701 150.038192749023 13696.380859375 8.7
702 150.057998657227 17616.544921875 11.19
703 150.09162902832 3476.15454101562 2.21
704 150.112930297852 3834.1953125 2.43
705 150.127395629883 4024.62670898438 2.56
706
707 RECORD_TITLE: MZ:150.0581 | RT:63.1 | grpid:68 | file:2 | adduct:NA
708 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058135986328
709 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
710 XCMS groupid (grpid): 68
711 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
712 PK$NUM_PEAK: 7
713 PK$PEAK: m/z int. rel.int.
714 102.055381774902 4631614.5 28.68
715 104.053237915039 16147574 100
716 105.000915527344 196574.15625 1.22
717 105.03719329834 273244.0625 1.69
718 133.031829833984 10814390 66.97
719 137.41633605957 30549.828125 0.19
720 150.058288574219 1973325.5 12.22
721
722 RECORD_TITLE: MZ:150.0581 | RT:63.1 | grpid:68 | file:2 | adduct:NA
723 MS$FOCUSED_ION: PRECURSOR_M/Z 150.05810546875
724 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
725 XCMS groupid (grpid): 68
726 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
727 PK$NUM_PEAK: 15
728 PK$PEAK: m/z int. rel.int.
729 102.055404663086 43694.5078125 32.97
730 103.997314453125 2148.16162109375 1.62
731 104.05322265625 132526.8125 100
732 106.336433410645 2694.6591796875 2.03
733 115.794555664062 2042.23522949219 1.54
734 117.98902130127 2109.99584960938 1.59
735 122.007164001465 12221.623046875 9.22
736 124.446136474609 1894.35131835938 1.43
737 133.031921386719 76296.8203125 57.57
738 150.027542114258 16453.501953125 12.42
739 150.038208007812 13264.7509765625 10.01
740 150.057830810547 14816.9990234375 11.18
741 150.090744018555 4340.6669921875 3.28
742 150.112060546875 5071.3125 3.83
743 150.128646850586 2830.20849609375 2.14
744
745 RECORD_TITLE: MZ:153.0405 | RT:84.2 | grpid:72 | file:1 | adduct:NA
746 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040512084961
747 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
748 XCMS groupid (grpid): 72
749 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
750 PK$NUM_PEAK: 10
751 PK$PEAK: m/z int. rel.int.
752 108.01936340332 17292.517578125 0.21
753 110.035232543945 2303313 28.45
754 121.812217712402 11519.919921875 0.14
755 128.04557800293 428744.46875 5.29
756 135.030151367188 79630.6875 0.98
757 135.805206298828 11823.5634765625 0.15
758 136.01416015625 3711513 45.84
759 153.040679931641 8097173.5 100
760 154.024642944336 3409293.75 42.1
761 168.04069519043 26535.353515625 0.33
762
763 RECORD_TITLE: MZ:153.0403 | RT:84.2 | grpid:72 | file:1 | adduct:NA
764 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040344238281
765 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
766 XCMS groupid (grpid): 72
767 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
768 PK$NUM_PEAK: 27
769 PK$PEAK: m/z int. rel.int.
770 100.120269775391 2219.037109375 0.27
771 107.085754394531 12394.3017578125 1.52
772 108.443885803223 2329.408203125 0.29
773 109.10099029541 3362.6435546875 0.41
774 110.035278320312 214885.25 26.29
775 111.044418334961 11947.40625 1.46
776 111.080368041992 2874.97290039062 0.35
777 113.00806427002 19917.9453125 2.44
778 114.882606506348 2383.2900390625 0.29
779 115.012451171875 20400.2109375 2.5
780 116.986083984375 5402.39453125 0.66
781 125.071716308594 3712.6376953125 0.45
782 128.045806884766 42805.9140625 5.24
783 134.996383666992 5005.0556640625 0.61
784 135.030487060547 3801.03735351562 0.47
785 135.080642700195 3373.82641601562 0.41
786 135.117233276367 3593.927734375 0.44
787 136.014221191406 296738.09375 36.31
788 137.058334350586 2331.7724609375 0.29
789 140.413299560547 2165.29467773438 0.26
790 146.555084228516 2194.45166015625 0.27
791 148.740234375 2312.7158203125 0.28
792 153.040740966797 817318.25 100
793 153.090744018555 15144.04296875 1.85
794 153.127243041992 12641.9697265625 1.55
795 154.02473449707 408579.875 49.99
796 158.011642456055 3504.88745117188 0.43
797
798 RECORD_TITLE: MZ:153.0405 | RT:84.4 | grpid:72 | file:2 | adduct:NA
799 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040512084961
800 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529
801 XCMS groupid (grpid): 72
802 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
803 PK$NUM_PEAK: 11
804 PK$PEAK: m/z int. rel.int.
805 108.019828796387 20524.515625 0.24
806 110.035209655762 2289391.25 27.32
807 112.017875671387 11479.5869140625 0.14
808 122.45817565918 9276.744140625 0.11
809 128.04557800293 406314.03125 4.85
810 135.030151367188 62872.70703125 0.75
811 136.014144897461 3604566 43.01
812 153.040664672852 8379958 100
813 154.024627685547 3294023.75 39.31
814 168.039398193359 17989.896484375 0.21
815 168.052719116211 10959.2880859375 0.13
816
817 RECORD_TITLE: MZ:153.0404 | RT:84.4 | grpid:72 | file:2 | adduct:NA
818 MS$FOCUSED_ION: PRECURSOR_M/Z 153.04035949707
819 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529
820 XCMS groupid (grpid): 72
821 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
822 PK$NUM_PEAK: 20
823 PK$PEAK: m/z int. rel.int.
824 107.049018859863 2999.64233398438 0.2
825 107.085746765137 4260.4228515625 0.29
826 108.01944732666 4910.62548828125 0.34
827 109.430320739746 2957.02856445312 0.2
828 110.035255432129 374273.03125 25.53
829 113.007835388184 20101.728515625 1.37
830 113.014839172363 4319.23388671875 0.29
831 115.012069702148 23304.08984375 1.59
832 116.986114501953 4830.94970703125 0.33
833 125.06031036377 3577.85107421875 0.24
834 128.045501708984 72506.0546875 4.95
835 134.996337890625 6738.5830078125 0.46
836 135.030303955078 5151.421875 0.35
837 136.014190673828 548141.125 37.4
838 152.786178588867 3086.82641601562 0.21
839 153.040725708008 1465771 100
840 153.090713500977 17066.05078125 1.16
841 153.127578735352 17128.626953125 1.17
842 154.024673461914 665563 45.41
843 165.999542236328 3401.4443359375 0.23
844
845 RECORD_TITLE: MZ:153.0406 | RT:84.4 | grpid:72 | file:2 | adduct:NA
846 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040557861328
847 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529
848 XCMS groupid (grpid): 72
849 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
850 PK$NUM_PEAK: 21
851 PK$PEAK: m/z int. rel.int.
852 107.085655212402 9505.548828125 0.42
853 108.019424438477 4591.0361328125 0.2
854 109.101692199707 3338.82177734375 0.15
855 110.035224914551 821798 36.3
856 111.044441223145 10343.86328125 0.46
857 111.08065032959 2604.8134765625 0.12
858 116.986167907715 12888.4609375 0.57
859 125.060432434082 4316.95849609375 0.19
860 125.096267700195 3239.39892578125 0.14
861 128.045593261719 186179.359375 8.22
862 134.99641418457 15461.853515625 0.68
863 135.029998779297 10761.2744140625 0.48
864 135.080139160156 5717.2587890625 0.25
865 135.116653442383 4035.61694335938 0.18
866 136.01416015625 410688.09375 18.14
867 140.001937866211 2646.69165039062 0.12
868 143.464538574219 2587.640625 0.11
869 152.571792602539 2826.95971679688 0.12
870 153.04069519043 2264089.75 100
871 153.127258300781 6322.94384765625 0.28
872 154.024642944336 1115687.625 49.28
873
874 RECORD_TITLE: MZ:156.0767 | RT:47.7 | grpid:75 | file:1 | adduct:NA
875 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039
876 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
877 XCMS groupid (grpid): 75
878 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
879 PK$NUM_PEAK: 11
880 PK$PEAK: m/z int. rel.int.
881 110.07160949707 359536.25 22.82
882 111.068382263184 255573.8125 16.22
883 111.074981689453 1575368.5 100
884 112.058601379395 5586.78466796875 0.35
885 112.087120056152 11232.6259765625 0.71
886 124.93775177002 5698.17578125 0.36
887 130.062942504883 3413.16528320312 0.22
888 131.066284179688 24558.26171875 1.56
889 139.111953735352 3450.27368164062 0.22
890 157.045669555664 163497.828125 10.38
891 157.080718994141 271646.8125 17.24
892
893 RECORD_TITLE: MZ:156.0767 | RT:47.7 | grpid:75 | file:1 | adduct:NA
894 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039
895 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
896 XCMS groupid (grpid): 75
897 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
898 PK$NUM_PEAK: 8
899 PK$PEAK: m/z int. rel.int.
900 110.071533203125 31565072 100
901 111.05542755127 171552.796875 0.54
902 112.052299499512 48860.02734375 0.15
903 130.062973022461 421869.625 1.34
904 138.065444946289 38444.44140625 0.12
905 139.050430297852 42066.9921875 0.13
906 156.042053222656 2798386.5 8.87
907 156.076690673828 4465763 14.15
908
909 RECORD_TITLE: MZ:156.0766 | RT:47.7 | grpid:75 | file:1 | adduct:NA
910 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076614379883
911 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
912 XCMS groupid (grpid): 75
913 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
914 PK$NUM_PEAK: 12
915 PK$PEAK: m/z int. rel.int.
916 110.071617126465 103266.5625 22.61
917 111.068412780762 74264.7734375 16.26
918 111.074989318848 456690.28125 100
919 122.022483825684 2308.142578125 0.51
920 123.269805908203 2085.65356445312 0.46
921 128.039825439453 2470.4228515625 0.54
922 129.102127075195 13885.6689453125 3.04
923 139.111801147461 3046.76831054688 0.67
924 157.080810546875 81711.703125 17.89
925 157.095642089844 4108.2177734375 0.9
926 157.09797668457 3605.6943359375 0.79
927 164.743133544922 2175.7744140625 0.48
928
929 RECORD_TITLE: MZ:156.0766 | RT:47.7 | grpid:75 | file:1 | adduct:NA
930 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076599121094
931 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
932 XCMS groupid (grpid): 75
933 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
934 PK$NUM_PEAK: 13
935 PK$PEAK: m/z int. rel.int.
936 105.050170898438 2555.24609375 1.03
937 108.688468933105 2078.55712890625 0.83
938 109.076301574707 5360.916015625 2.15
939 110.071685791016 57176.09765625 22.96
940 111.06844329834 42945.76171875 17.24
941 111.075035095215 249064.21875 100
942 111.116966247559 3476.44995117188 1.4
943 139.086654663086 22547.79296875 9.05
944 139.111251831055 3504.47900390625 1.41
945 157.061416625977 2445.43505859375 0.98
946 157.080352783203 47631.3203125 19.12
947 157.097396850586 13967.23046875 5.61
948 174.818969726562 2215.97583007812 0.89
949
950 RECORD_TITLE: MZ:156.0767 | RT:48.6 | grpid:75 | file:2 | adduct:NA
951 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076690673828
952 AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728
953 XCMS groupid (grpid): 75
954 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
955 PK$NUM_PEAK: 11
956 PK$PEAK: m/z int. rel.int.
957 110.071617126465 361957.15625 21.9
958 111.068450927734 254450.640625 15.39
959 111.074996948242 1653108.625 100
960 112.058860778809 10019.439453125 0.61
961 112.086982727051 10338.4228515625 0.63
962 115.086982727051 4948.2099609375 0.3
963 124.937767028809 5702.1201171875 0.34
964 131.066818237305 17443.58203125 1.06
965 157.027359008789 2748.53442382812 0.17
966 157.045822143555 162176.234375 9.81
967 157.080718994141 300890.78125 18.2
968
969 RECORD_TITLE: MZ:156.0767 | RT:48.6 | grpid:75 | file:2 | adduct:NA
970 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076675415039
971 AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728
972 XCMS groupid (grpid): 75
973 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
974 PK$NUM_PEAK: 8
975 PK$PEAK: m/z int. rel.int.
976 110.071563720703 33750932 100
977 111.055366516113 157039.265625 0.47
978 112.052490234375 30169.251953125 0.09
979 130.063003540039 383175.625 1.14
980 138.065872192383 63303.015625 0.19
981 139.049819946289 71545.4921875 0.21
982 156.042083740234 2323007.5 6.88
983 156.076721191406 4835160 14.33
984
985 RECORD_TITLE: MZ:156.0766 | RT:48.6 | grpid:75 | file:2 | adduct:NA
986 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076644897461
987 AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728
988 XCMS groupid (grpid): 75
989 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
990 PK$NUM_PEAK: 13
991 PK$PEAK: m/z int. rel.int.
992 110.071655273438 108305.28125 21.97
993 111.068428039551 76372.7890625 15.49
994 111.075019836426 493008.875 100
995 121.101486206055 3041.99633789062 0.62
996 128.92985534668 2140.91772460938 0.43
997 129.102325439453 10940.189453125 2.22
998 132.121475219727 2264.94140625 0.46
999 139.086730957031 2482.73779296875 0.5
1000 150.740234375 2529.83618164062 0.51
1001 157.044326782227 3592.15795898438 0.73
1002 157.08088684082 79274.4609375 16.08
1003 157.120971679688 2555.38037109375 0.52
1004 163.923477172852 2484.58447265625 0.5
1005
1006 RECORD_TITLE: MZ:156.0766 | RT:48.6 | grpid:75 | file:2 | adduct:NA
1007 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076553344727
1008 AC$CHROMATOGRAPHY: RETENTION_TIME 48.5632728
1009 XCMS groupid (grpid): 75
1010 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1011 PK$NUM_PEAK: 16
1012 PK$PEAK: m/z int. rel.int.
1013 107.847686767578 2009.65563964844 0.82
1014 109.076316833496 5142.29443359375 2.1
1015 109.354393005371 2353.12231445312 0.96
1016 110.071655273438 53518.078125 21.87
1017 111.068435668945 36084.25390625 14.74
1018 111.075004577637 244749.578125 100
1019 111.746681213379 2220.93774414062 0.91
1020 121.101303100586 2117.04711914062 0.86
1021 132.705078125 1994.12268066406 0.81
1022 139.076629638672 2329.56298828125 0.95
1023 139.086441040039 20191.62109375 8.25
1024 157.04264831543 2523.53955078125 1.03
1025 157.061660766602 2687.189453125 1.1
1026 157.080337524414 41752.5234375 17.06
1027 157.097229003906 13970.564453125 5.71
1028 175.968795776367 2350.83203125 0.96
1029
1030 RECORD_TITLE: MZ:158.0924 | RT:43.9 | grpid:77 | file:1 | adduct:NA
1031 MS$FOCUSED_ION: PRECURSOR_M/Z 158.092361450195
1032 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
1033 XCMS groupid (grpid): 77
1034 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1035 PK$NUM_PEAK: 11
1036 PK$PEAK: m/z int. rel.int.
1037 102.091850280762 34783.19921875 10.7
1038 107.244758605957 2121.91967773438 0.65
1039 110.07160949707 3791.80151367188 1.17
1040 112.087249755859 158544.46875 48.75
1041 113.071388244629 4898.7001953125 1.51
1042 115.08674621582 2881.50634765625 0.89
1043 116.07105255127 45644.90234375 14.04
1044 141.065841674805 12014.9599609375 3.69
1045 158.092422485352 325199.53125 100
1046 158.153823852539 69871.78125 21.49
1047 159.077056884766 3031.5615234375 0.93
1048
1049 RECORD_TITLE: MZ:158.0924 | RT:44.1 | grpid:77 | file:2 | adduct:NA
1050 MS$FOCUSED_ION: PRECURSOR_M/Z 158.092376708984
1051 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488
1052 XCMS groupid (grpid): 77
1053 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1054 PK$NUM_PEAK: 13
1055 PK$PEAK: m/z int. rel.int.
1056 102.091728210449 38012.30078125 14
1057 110.071365356445 5420.17724609375 2
1058 112.079177856445 4014.5673828125 1.48
1059 112.087257385254 113204.078125 41.71
1060 116.070816040039 34744.171875 12.8
1061 131.929992675781 2230.50756835938 0.82
1062 141.065704345703 4895.40673828125 1.8
1063 154.506774902344 2119.57861328125 0.78
1064 158.092391967773 271429.09375 100
1065 158.154037475586 81701.859375 30.1
1066 158.583435058594 2426.4375 0.89
1067 159.076904296875 3193.85131835938 1.18
1068 159.090621948242 2369.67138671875 0.87
1069
1070 RECORD_TITLE: MZ:164.9301 | RT:40.2 | grpid:88 | file:1 | adduct:NA
1071 MS$FOCUSED_ION: PRECURSOR_M/Z 164.930053710938
1072 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702
1073 XCMS groupid (grpid): 88
1074 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1075 PK$NUM_PEAK: 3
1076 PK$PEAK: m/z int. rel.int.
1077 113.554153442383 2184.888671875 0.2
1078 164.930191040039 1087757.25 100
1079 165.09033203125 2780.28442382812 0.26
1080
1081 RECORD_TITLE: MZ:164.9301 | RT:40.3 | grpid:88 | file:2 | adduct:NA
1082 MS$FOCUSED_ION: PRECURSOR_M/Z 164.930099487305
1083 AC$CHROMATOGRAPHY: RETENTION_TIME 40.331784
1084 XCMS groupid (grpid): 88
1085 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1086 PK$NUM_PEAK: 2
1087 PK$PEAK: m/z int. rel.int.
1088 140.266235351562 2726.23486328125 0.26
1089 164.930282592773 1068471.625 100
1090
1091 RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:1 | adduct:NA
1092 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054473876953
1093 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
1094 XCMS groupid (grpid): 89
1095 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1096 PK$NUM_PEAK: 15
1097 PK$PEAK: m/z int. rel.int.
1098 103.047622680664 7486.65576171875 0.14
1099 103.054641723633 223038.375 4.22
1100 105.044769287109 26794.7265625 0.51
1101 107.049537658691 6146.01904296875 0.12
1102 109.065132141113 162532.046875 3.07
1103 119.049369812012 2385580.5 45.13
1104 120.056350708008 3493.94995117188 0.07
1105 120.808494567871 3175.38256835938 0.06
1106 121.064964294434 132913.046875 2.51
1107 123.04419708252 5286076.5 100
1108 137.049652099609 5130.408203125 0.1
1109 137.05973815918 109032.796875 2.06
1110 147.043975830078 1008241.625 19.07
1111 164.070602416992 15849.2646484375 0.3
1112 165.054550170898 263223.46875 4.98
1113
1114 RECORD_TITLE: MZ:165.0544 | RT:70.5 | grpid:89 | file:1 | adduct:NA
1115 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054412841797
1116 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
1117 XCMS groupid (grpid): 89
1118 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1119 PK$NUM_PEAK: 14
1120 PK$PEAK: m/z int. rel.int.
1121 103.054786682129 27086.0703125 3.95
1122 109.065139770508 18075.359375 2.63
1123 110.195671081543 2245.8408203125 0.33
1124 112.572219848633 2393.64599609375 0.35
1125 119.049392700195 292255.15625 42.57
1126 119.961051940918 2566.78955078125 0.37
1127 121.06517791748 12046.9794921875 1.75
1128 123.044273376465 686514 100
1129 135.623550415039 2902.09716796875 0.42
1130 137.059448242188 16255.1708984375 2.37
1131 137.0966796875 2327.9169921875 0.34
1132 147.044006347656 127812.8203125 18.62
1133 165.054626464844 38177.86328125 5.56
1134 165.091033935547 3725.4970703125 0.54
1135
1136 RECORD_TITLE: MZ:165.0545 | RT:70.6 | grpid:89 | file:2 | adduct:NA
1137 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054458618164
1138 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
1139 XCMS groupid (grpid): 89
1140 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1141 PK$NUM_PEAK: 16
1142 PK$PEAK: m/z int. rel.int.
1143 100.539291381836 3935.75927734375 0.04
1144 103.054618835449 417247.46875 4.08
1145 105.044906616211 40683.4765625 0.4
1146 107.049537658691 10046.58203125 0.1
1147 109.065093994141 317792.625 3.11
1148 118.064872741699 5888.3603515625 0.06
1149 119.049331665039 4706528.5 46.06
1150 120.057350158691 6141.52197265625 0.06
1151 121.064956665039 244430.125 2.39
1152 123.044151306152 10217871 100
1153 137.0595703125 230678.90625 2.26
1154 137.070190429688 8523.322265625 0.08
1155 147.043930053711 1982656.25 19.4
1156 160.074890136719 7089.93896484375 0.07
1157 164.070022583008 30664.130859375 0.3
1158 165.054534912109 567130.625 5.55
1159
1160 RECORD_TITLE: MZ:170.0923 | RT:61.4 | grpid:97 | file:1 | adduct:NA
1161 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092300415039
1162 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
1163 XCMS groupid (grpid): 97
1164 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1165 PK$NUM_PEAK: 18
1166 PK$PEAK: m/z int. rel.int.
1167 107.060882568359 13947.8642578125 0.27
1168 109.076377868652 875055.4375 16.84
1169 111.044410705566 4904.21484375 0.09
1170 112.021850585938 20233.5703125 0.39
1171 112.040084838867 4812.08251953125 0.09
1172 124.006614685059 18975.83203125 0.37
1173 124.087074279785 5196432 100
1174 125.07105255127 98465.453125 1.89
1175 126.102478027344 32363.91015625 0.62
1176 128.070465087891 11916.4609375 0.23
1177 128.375854492188 2823.04077148438 0.05
1178 137.094619750977 4673.388671875 0.09
1179 152.082061767578 15502.189453125 0.3
1180 153.065658569336 15046.19921875 0.29
1181 153.074935913086 12192.38671875 0.23
1182 167.822860717773 2906.9189453125 0.06
1183 170.092407226562 1208969.5 23.27
1184 180.280914306641 3006.041015625 0.06
1185
1186 RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1 | adduct:NA
1187 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092178344727
1188 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
1189 XCMS groupid (grpid): 97
1190 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1191 PK$NUM_PEAK: 11
1192 PK$PEAK: m/z int. rel.int.
1193 107.060668945312 16450.158203125 0.28
1194 109.076354980469 971361 16.31
1195 121.661956787109 4326.87255859375 0.07
1196 124.087051391602 5956593 100
1197 125.070938110352 102573.7578125 1.72
1198 126.102600097656 31464.376953125 0.53
1199 141.993515014648 6673.248046875 0.11
1200 152.0810546875 13190.3134765625 0.22
1201 153.064743041992 9025.560546875 0.15
1202 153.075302124023 6579.4365234375 0.11
1203 170.092330932617 1301886.75 21.86
1204
1205 RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1 | adduct:NA
1206 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092163085938
1207 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
1208 XCMS groupid (grpid): 97
1209 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1210 PK$NUM_PEAK: 15
1211 PK$PEAK: m/z int. rel.int.
1212 105.145324707031 2245.89477539062 0.1
1213 105.334617614746 2476.71166992188 0.11
1214 107.060562133789 4008.23803710938 0.18
1215 109.076377868652 380233.625 17.41
1216 124.087089538574 2184260.75 100
1217 125.071083068848 38325.93359375 1.75
1218 126.102661132812 15777.12109375 0.72
1219 135.064315795898 2614.66577148438 0.12
1220 138.995697021484 2447.607421875 0.11
1221 153.064514160156 5492.046875 0.25
1222 153.742645263672 2643.74096679688 0.12
1223 161.57975769043 2614.66870117188 0.12
1224 170.092407226562 508832.28125 23.3
1225 176.97477722168 2473.40576171875 0.11
1226 182.148513793945 2651.91015625 0.12
1227
1228 RECORD_TITLE: MZ:170.0922 | RT:61.5 | grpid:97 | file:2 | adduct:NA
1229 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092239379883
1230 AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034
1231 XCMS groupid (grpid): 97
1232 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1233 PK$NUM_PEAK: 24
1234 PK$PEAK: m/z int. rel.int.
1235 107.060768127441 15373.5869140625 0.24
1236 109.076347351074 1060502.625 16.79
1237 110.060234069824 4025.34326171875 0.06
1238 111.044258117676 3225.56713867188 0.05
1239 111.055854797363 2995.06518554688 0.05
1240 112.021827697754 21773.23828125 0.34
1241 112.039588928223 4353.66796875 0.07
1242 118.223335266113 3222.78784179688 0.05
1243 124.006942749023 20512.58203125 0.32
1244 124.087036132812 6316565 100
1245 125.07105255127 102709.859375 1.63
1246 126.1025390625 37860.5859375 0.6
1247 128.070678710938 5952.794921875 0.09
1248 135.063735961914 5252.74267578125 0.08
1249 137.094528198242 3160.576171875 0.05
1250 152.081436157227 17513.4375 0.28
1251 153.06559753418 15973.048828125 0.25
1252 153.074905395508 14161.6572265625 0.22
1253 154.203018188477 2757.21899414062 0.04
1254 156.361328125 2914.513671875 0.05
1255 170.092315673828 1509572.625 23.9
1256 172.105773925781 3184.48876953125 0.05
1257 175.105651855469 2735.99536132812 0.04
1258 184.918167114258 2798.25317382812 0.04
1259
1260 RECORD_TITLE: MZ:170.0922 | RT:61.5 | grpid:97 | file:2 | adduct:NA
1261 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092193603516
1262 AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034
1263 XCMS groupid (grpid): 97
1264 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1265 PK$NUM_PEAK: 14
1266 PK$PEAK: m/z int. rel.int.
1267 107.060707092285 18156.0234375 0.31
1268 109.07633972168 978256.6875 16.52
1269 124.087051391602 5920406.5 100
1270 124.776504516602 5156.34765625 0.09
1271 125.071044921875 115028.09375 1.94
1272 126.102554321289 21559.130859375 0.36
1273 128.069946289062 3624.29907226562 0.06
1274 140.227127075195 3592.73754882812 0.06
1275 141.993194580078 8866.5546875 0.15
1276 152.082260131836 7487.27587890625 0.13
1277 153.065353393555 16031.298828125 0.27
1278 161.486694335938 3798.95678710938 0.06
1279 164.813598632812 4068.50659179688 0.07
1280 170.092330932617 1292886.25 21.84
1281
1282 RECORD_TITLE: MZ:170.0922 | RT:61.5 | grpid:97 | file:2 | adduct:NA
1283 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092163085938
1284 AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034
1285 XCMS groupid (grpid): 97
1286 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1287 PK$NUM_PEAK: 12
1288 PK$PEAK: m/z int. rel.int.
1289 101.621025085449 2269.9384765625 0.09
1290 107.060638427734 3229.0859375 0.13
1291 109.076332092285 417766.28125 16.91
1292 124.087066650391 2470912.5 100
1293 125.070953369141 43200.68359375 1.75
1294 126.102294921875 18560.83203125 0.75
1295 133.88542175293 2765.97875976562 0.11
1296 136.17431640625 2527.61645507812 0.1
1297 152.081909179688 4845.8095703125 0.2
1298 153.064727783203 4441.82763671875 0.18
1299 163.20768737793 2920.42114257812 0.12
1300 170.092361450195 564725.8125 22.85
1301
1302 RECORD_TITLE: MZ:178.0585 | RT:45.4 | grpid:106 | file:1 | adduct:NA
1303 MS$FOCUSED_ION: PRECURSOR_M/Z 178.058502197266
1304 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
1305 XCMS groupid (grpid): 106
1306 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1307 PK$NUM_PEAK: 8
1308 PK$PEAK: m/z int. rel.int.
1309 105.042701721191 18699.494140625 1.23
1310 132.053298950195 6451.77587890625 0.42
1311 133.037292480469 317993.375 20.91
1312 134.069046020508 18599.423828125 1.22
1313 139.946014404297 3551.38818359375 0.23
1314 160.047637939453 14908.2802734375 0.98
1315 161.032012939453 5340.20654296875 0.35
1316 178.058624267578 1521016.25 100
1317
1318 RECORD_TITLE: MZ:178.0585 | RT:45.5 | grpid:106 | file:2 | adduct:NA
1319 MS$FOCUSED_ION: PRECURSOR_M/Z 178.058502197266
1320 AC$CHROMATOGRAPHY: RETENTION_TIME 45.5280288
1321 XCMS groupid (grpid): 106
1322 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1323 PK$NUM_PEAK: 8
1324 PK$PEAK: m/z int. rel.int.
1325 105.042724609375 14917.9775390625 0.99
1326 119.994201660156 3506.71118164062 0.23
1327 133.037322998047 331483.9375 22.1
1328 134.069076538086 17777.802734375 1.19
1329 160.048583984375 23262.9453125 1.55
1330 161.032791137695 5786.8955078125 0.39
1331 178.058654785156 1500183.125 100
1332 182.990447998047 3695.43188476562 0.25
1333
1334 RECORD_TITLE: MZ:182.0809 | RT:70.5 | grpid:114 | file:1 | adduct:NA
1335 MS$FOCUSED_ION: PRECURSOR_M/Z 182.080947875977
1336 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
1337 XCMS groupid (grpid): 114
1338 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1339 PK$NUM_PEAK: 14
1340 PK$PEAK: m/z int. rel.int.
1341 103.054595947266 103726.984375 1.11
1342 107.049354553223 97268.375 1.04
1343 108.08130645752 17050.2421875 0.18
1344 109.064964294434 90102.03125 0.96
1345 118.065231323242 106985.28125 1.15
1346 119.049301147461 3398074.5 36.39
1347 121.064971923828 123469.3671875 1.32
1348 123.044151306152 4669008 50
1349 136.075576782227 9337911 100
1350 137.059539794922 52548.7421875 0.56
1351 147.043884277344 1583597.75 16.96
1352 164.071044921875 14618.810546875 0.16
1353 165.054504394531 3043035.5 32.59
1354 182.081039428711 308739.4375 3.31
1355
1356 RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:1 | adduct:NA
1357 MS$FOCUSED_ION: PRECURSOR_M/Z 182.080978393555
1358 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
1359 XCMS groupid (grpid): 114
1360 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1361 PK$NUM_PEAK: 20
1362 PK$PEAK: m/z int. rel.int.
1363 100.320121765137 9264.521484375 0.14
1364 103.054878234863 74545.140625 1.15
1365 107.049629211426 51817.8359375 0.8
1366 109.065185546875 53715.26953125 0.83
1367 109.256134033203 9142.06640625 0.14
1368 110.722190856934 11098.7626953125 0.17
1369 118.065391540527 64749.48046875 1
1370 119.04940032959 2214452.25 34.21
1371 120.90535736084 9636.4365234375 0.15
1372 121.064880371094 82741.59375 1.28
1373 123.013374328613 10256.3466796875 0.16
1374 123.04426574707 3151862.75 48.7
1375 136.075729370117 6472187.5 100
1376 137.059829711914 23775.451171875 0.37
1377 147.043975830078 1107921.375 17.12
1378 148.275634765625 12212.5771484375 0.19
1379 165.054626464844 2178420.75 33.66
1380 171.065704345703 10540.208984375 0.16
1381 182.080993652344 193054.875 2.98
1382 203.00358581543 10252.1640625 0.16
1383
1384 RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:1 | adduct:NA
1385 MS$FOCUSED_ION: PRECURSOR_M/Z 182.081024169922
1386 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
1387 XCMS groupid (grpid): 114
1388 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1389 PK$NUM_PEAK: 13
1390 PK$PEAK: m/z int. rel.int.
1391 113.060180664062 9484.7177734375 3.56
1392 124.075897216797 266098.90625 100
1393 124.999954223633 104344.8125 39.21
1394 127.17204284668 2726.818359375 1.02
1395 131.070602416992 2691.93481445312 1.01
1396 136.075561523438 9353.2470703125 3.51
1397 138.08171081543 4718.5654296875 1.77
1398 142.086120605469 23398.38671875 8.79
1399 156.101470947266 3076.6025390625 1.16
1400 166.086441040039 27530.96875 10.35
1401 167.060256958008 2652.03051757812 1
1402 184.073364257812 148342.21875 55.75
1403 184.096908569336 155832.015625 58.56
1404
1405 RECORD_TITLE: MZ:182.081 | RT:70.6 | grpid:114 | file:2 | adduct:NA
1406 MS$FOCUSED_ION: PRECURSOR_M/Z 182.081039428711
1407 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
1408 XCMS groupid (grpid): 114
1409 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1410 PK$NUM_PEAK: 15
1411 PK$PEAK: m/z int. rel.int.
1412 103.054618835449 198073.015625 1.2
1413 107.049377441406 148026.125 0.9
1414 108.081100463867 17804.21484375 0.11
1415 109.065116882324 139673.46875 0.85
1416 118.065338134766 168543.90625 1.02
1417 119.049339294434 5599575.5 34
1418 121.064888000488 195145.625 1.18
1419 123.044204711914 7696469 46.73
1420 136.075637817383 16471685 100
1421 137.059722900391 100486.8125 0.61
1422 141.053939819336 10540.8369140625 0.06
1423 147.0439453125 2737939.75 16.62
1424 164.070251464844 15925.1796875 0.1
1425 165.054565429688 5599976 34
1426 182.081069946289 506954.8125 3.08
1427
1428 RECORD_TITLE: MZ:182.081 | RT:70.6 | grpid:114 | file:2 | adduct:NA
1429 MS$FOCUSED_ION: PRECURSOR_M/Z 182.080963134766
1430 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
1431 XCMS groupid (grpid): 114
1432 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1433 PK$NUM_PEAK: 15
1434 PK$PEAK: m/z int. rel.int.
1435 103.054634094238 77368.390625 1.14
1436 107.049468994141 44136.1640625 0.65
1437 109.065040588379 64803.7421875 0.95
1438 116.225982666016 10581.9248046875 0.16
1439 118.065147399902 60138.7265625 0.88
1440 119.049385070801 2422319.75 35.56
1441 121.064971923828 79301.5703125 1.16
1442 123.04426574707 3350855.25 49.19
1443 136.075714111328 6812675 100
1444 137.059661865234 40871.0546875 0.6
1445 147.044021606445 1221085.5 17.92
1446 164.658981323242 10550.29296875 0.15
1447 165.054611206055 2230434.5 32.74
1448 182.0810546875 217155.296875 3.19
1449 186.324645996094 11166.697265625 0.16
1450
1451 RECORD_TITLE: MZ:182.081 | RT:70.6 | grpid:114 | file:2 | adduct:NA
1452 MS$FOCUSED_ION: PRECURSOR_M/Z 182.081008911133
1453 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
1454 XCMS groupid (grpid): 114
1455 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1456 PK$NUM_PEAK: 23
1457 PK$PEAK: m/z int. rel.int.
1458 104.10750579834 3364.56030273438 1.07
1459 112.075828552246 2400.29663085938 0.77
1460 113.059982299805 16064.193359375 5.13
1461 119.049766540527 2463.91186523438 0.79
1462 121.054534912109 3126.29736328125 1
1463 123.043594360352 2909.40307617188 0.93
1464 124.075897216797 313413.96875 100
1465 125.000045776367 104895.03125 33.47
1466 125.049911499023 5278.5419921875 1.68
1467 131.070434570312 5383.4892578125 1.72
1468 136.075988769531 14331.283203125 4.57
1469 138.081314086914 10983.623046875 3.5
1470 142.086334228516 31141.51171875 9.94
1471 149.050857543945 2868.37182617188 0.92
1472 149.879318237305 3004.58251953125 0.96
1473 151.583862304688 2372.27661132812 0.76
1474 166.086273193359 36714.74609375 11.71
1475 167.059677124023 5475.73046875 1.75
1476 184.049468994141 3548.56176757812 1.13
1477 184.073394775391 177200 56.54
1478 184.097015380859 185418.65625 59.16
1479 184.132873535156 5425.24560546875 1.73
1480 187.940414428711 2508.79296875 0.8
1481
1482 RECORD_TITLE: MZ:189.1232 | RT:49.2 | grpid:127 | file:1 | adduct:NA
1483 MS$FOCUSED_ION: PRECURSOR_M/Z 189.123199462891
1484 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
1485 XCMS groupid (grpid): 127
1486 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1487 PK$NUM_PEAK: 11
1488 PK$PEAK: m/z int. rel.int.
1489 115.086784362793 8240.8359375 2.82
1490 116.070785522461 66374.9765625 22.72
1491 118.086532592773 292157.0625 100
1492 130.086364746094 7183.04931640625 2.46
1493 143.118041992188 74548.171875 25.52
1494 144.112991333008 34779.625 11.9
1495 158.09309387207 4647.126953125 1.59
1496 172.108306884766 6683.4912109375 2.29
1497 183.845306396484 3709.67822265625 1.27
1498 189.123382568359 82376.6484375 28.2
1499 189.135848999023 52375.484375 17.93
1500
1501 RECORD_TITLE: MZ:189.1232 | RT:50.1 | grpid:127 | file:2 | adduct:NA
1502 MS$FOCUSED_ION: PRECURSOR_M/Z 189.12321472168
1503 AC$CHROMATOGRAPHY: RETENTION_TIME 50.0837946
1504 XCMS groupid (grpid): 127
1505 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1506 PK$NUM_PEAK: 14
1507 PK$PEAK: m/z int. rel.int.
1508 115.08699798584 16498.677734375 14.45
1509 116.070922851562 114139.1640625 100
1510 118.086608886719 16398.6328125 14.37
1511 129.102462768555 14589.509765625 12.78
1512 130.086517333984 25180.728515625 22.06
1513 133.097732543945 11934.60546875 10.46
1514 143.117904663086 10899.03515625 9.55
1515 144.113189697266 43067.1015625 37.73
1516 158.092788696289 16470.595703125 14.43
1517 172.108413696289 12440.703125 10.9
1518 189.122100830078 29789.7734375 26.1
1519 189.136917114258 98533.8515625 86.33
1520 189.159866333008 3757.07299804688 3.29
1521 207.453216552734 2729.31713867188 2.39
1522
1523 RECORD_TITLE: MZ:191.0402 | RT:41.7 | grpid:131 | file:1 | adduct:NA
1524 MS$FOCUSED_ION: PRECURSOR_M/Z 191.040237426758
1525 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
1526 XCMS groupid (grpid): 131
1527 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1528 PK$NUM_PEAK: 13
1529 PK$PEAK: m/z int. rel.int.
1530 120.065925598145 23138.59765625 3.5
1531 128.386154174805 2485.62475585938 0.38
1532 129.069854736328 2920.63305664062 0.44
1533 131.086135864258 2316.15380859375 0.35
1534 134.911239624023 3118.84326171875 0.47
1535 134.996658325195 5442.49462890625 0.82
1536 139.740753173828 2229.943359375 0.34
1537 158.893478393555 2400.29345703125 0.36
1538 173.015426635742 5461.96044921875 0.83
1539 173.029724121094 91503.421875 13.85
1540 191.040328979492 525871.3125 79.61
1541 191.076614379883 660586.1875 100
1542 192.024291992188 2978.47924804688 0.45
1543
1544 RECORD_TITLE: MZ:191.0402 | RT:41.7 | grpid:131 | file:1 | adduct:NA
1545 MS$FOCUSED_ION: PRECURSOR_M/Z 191.040237426758
1546 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
1547 XCMS groupid (grpid): 131
1548 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1549 PK$NUM_PEAK: 10
1550 PK$PEAK: m/z int. rel.int.
1551 102.055480957031 2989.11010742188 0.46
1552 110.023178100586 4453.75390625 0.68
1553 116.986175537109 3633.86962890625 0.56
1554 120.065925598145 22140.388671875 3.4
1555 126.568000793457 2404.74658203125 0.37
1556 128.070831298828 4361.34326171875 0.67
1557 156.448364257812 2624.12231445312 0.4
1558 173.029830932617 100052.8125 15.37
1559 191.040267944336 584111.625 89.74
1560 191.076553344727 650886.125 100
1561
1562 RECORD_TITLE: MZ:191.0402 | RT:41.7 | grpid:131 | file:1 | adduct:NA
1563 MS$FOCUSED_ION: PRECURSOR_M/Z 191.040191650391
1564 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
1565 XCMS groupid (grpid): 131
1566 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1567 PK$NUM_PEAK: 11
1568 PK$PEAK: m/z int. rel.int.
1569 102.055397033691 6061.30029296875 0.19
1570 111.853385925293 4386.8701171875 0.14
1571 115.874839782715 4441.072265625 0.14
1572 116.986557006836 4422.6650390625 0.14
1573 120.003273010254 7490.83056640625 0.23
1574 120.065788269043 36437.609375 1.13
1575 130.024032592773 6415.89990234375 0.2
1576 133.80451965332 5088.212890625 0.16
1577 173.029708862305 610622 18.98
1578 191.040267944336 3217774.75 100
1579 191.076446533203 999525 31.06
1580
1581 RECORD_TITLE: MZ:192.0687 | RT:121.8 | grpid:134 | file:2 | adduct:NA
1582 MS$FOCUSED_ION: PRECURSOR_M/Z 192.06867980957
1583 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
1584 XCMS groupid (grpid): 134
1585 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1586 PK$NUM_PEAK: 9
1587 PK$PEAK: m/z int. rel.int.
1588 102.055397033691 3442.68041992188 4.92
1589 104.053359985352 70038.1953125 100
1590 133.031921386719 29066.0625 41.5
1591 144.065444946289 54286.5 77.51
1592 146.063888549805 4671.99365234375 6.67
1593 150.05842590332 24492.08984375 34.97
1594 171.473907470703 2700.43920898438 3.86
1595 181.562118530273 2402.322265625 3.43
1596 193.007995605469 2239.99389648438 3.2
1597
1598 RECORD_TITLE: MZ:194.0325 | RT:45.4 | grpid:136 | file:1 | adduct:NA
1599 MS$FOCUSED_ION: PRECURSOR_M/Z 194.032531738281
1600 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
1601 XCMS groupid (grpid): 136
1602 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1603 PK$NUM_PEAK: 3
1604 PK$PEAK: m/z int. rel.int.
1605 103.315864562988 2078.95581054688 54.54
1606 158.081451416016 3618.328125 94.92
1607 194.032531738281 3812.11279296875 100
1608
1609 RECORD_TITLE: MZ:194.0325 | RT:45.5 | grpid:136 | file:2 | adduct:NA
1610 MS$FOCUSED_ION: PRECURSOR_M/Z 194.032531738281
1611 AC$CHROMATOGRAPHY: RETENTION_TIME 45.5280288
1612 XCMS groupid (grpid): 136
1613 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1614 PK$NUM_PEAK: 5
1615 PK$PEAK: m/z int. rel.int.
1616 125.504974365234 2372.77172851562 68.39
1617 141.887588500977 2384.751953125 68.73
1618 146.027267456055 2972.51196289062 85.68
1619 158.080490112305 2836.72119140625 81.76
1620 194.032562255859 3469.51000976562 100
1621
1622 RECORD_TITLE: MZ:200.0405 | RT:43.9 | grpid:143 | file:1 | adduct:NA
1623 MS$FOCUSED_ION: PRECURSOR_M/Z 200.040481567383
1624 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
1625 XCMS groupid (grpid): 143
1626 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1627 PK$NUM_PEAK: 13
1628 PK$PEAK: m/z int. rel.int.
1629 117.042617797852 6342.0810546875 0.31
1630 117.987678527832 68211.828125 3.37
1631 127.032531738281 20582.015625 1.02
1632 132.053359985352 35976.1640625 1.77
1633 140.995040893555 30093.7421875 1.48
1634 142.598937988281 2839.74487304688 0.14
1635 146.361755371094 2998.41796875 0.15
1636 154.035003662109 13444.572265625 0.66
1637 155.018844604492 3944.63305664062 0.19
1638 182.029312133789 6210.8779296875 0.31
1639 183.013916015625 4510.1396484375 0.22
1640 200.040573120117 2027070.25 100
1641 207.421112060547 3210.24487304688 0.16
1642
1643 RECORD_TITLE: MZ:200.0405 | RT:44.1 | grpid:143 | file:2 | adduct:NA
1644 MS$FOCUSED_ION: PRECURSOR_M/Z 200.040496826172
1645 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488
1646 XCMS groupid (grpid): 143
1647 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1648 PK$NUM_PEAK: 12
1649 PK$PEAK: m/z int. rel.int.
1650 112.010238647461 2995.43188476562 0.14
1651 117.042633056641 5056.5439453125 0.24
1652 117.987663269043 71179.4375 3.38
1653 123.095741271973 2928.32397460938 0.14
1654 127.032501220703 4841.11767578125 0.23
1655 132.053314208984 40222.88671875 1.91
1656 140.045013427734 2847.90087890625 0.14
1657 140.994918823242 43853.734375 2.08
1658 154.035140991211 12319.0732421875 0.58
1659 182.029663085938 4039.810546875 0.19
1660 183.013336181641 3542.32104492188 0.17
1661 200.040573120117 2105842.25 100
1662
1663 RECORD_TITLE: MZ:203.1388 | RT:72 | grpid:150 | file:1 | adduct:NA
1664 MS$FOCUSED_ION: PRECURSOR_M/Z 203.138809204102
1665 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432
1666 XCMS groupid (grpid): 150
1667 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1668 PK$NUM_PEAK: 9
1669 PK$PEAK: m/z int. rel.int.
1670 116.071075439453 28803.224609375 60.28
1671 119.019195556641 2770.42236328125 5.8
1672 125.07137298584 5385.11376953125 11.27
1673 138.387115478516 2774.31958007812 5.81
1674 157.134216308594 3315.12451171875 6.94
1675 158.128875732422 15111.2236328125 31.63
1676 161.096771240234 6781.66259765625 14.19
1677 203.139312744141 47779.91796875 100
1678 203.152862548828 19752.5390625 41.34
1679
1680 RECORD_TITLE: MZ:203.1388 | RT:72 | grpid:150 | file:1 | adduct:NA
1681 MS$FOCUSED_ION: PRECURSOR_M/Z 203.13883972168
1682 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432
1683 XCMS groupid (grpid): 150
1684 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1685 PK$NUM_PEAK: 11
1686 PK$PEAK: m/z int. rel.int.
1687 116.071235656738 12503.8623046875 3.04
1688 130.085556030273 6449.21875 1.57
1689 132.101974487305 411630.5 100
1690 140.106964111328 22111.2734375 5.37
1691 157.133712768555 99102.875 24.08
1692 170.445693969727 5899.7978515625 1.43
1693 185.7109375 6658.5439453125 1.62
1694 203.111068725586 10820.138671875 2.63
1695 203.120208740234 7331.47412109375 1.78
1696 203.138000488281 101691.2578125 24.7
1697 204.817932128906 6029.38134765625 1.46
1698
1699 RECORD_TITLE: MZ:203.1389 | RT:72.2 | grpid:150 | file:2 | adduct:NA
1700 MS$FOCUSED_ION: PRECURSOR_M/Z 203.138854980469
1701 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
1702 XCMS groupid (grpid): 150
1703 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1704 PK$NUM_PEAK: 9
1705 PK$PEAK: m/z int. rel.int.
1706 116.071044921875 37608.42578125 75.04
1707 125.071907043457 3196.5478515625 6.38
1708 133.09797668457 4579.9912109375 9.14
1709 157.133407592773 3082.34008789062 6.15
1710 158.128295898438 11883.36328125 23.71
1711 161.095993041992 11680.013671875 23.31
1712 203.105590820312 6029.6064453125 12.03
1713 203.135681152344 50118 100
1714 203.152633666992 15789.306640625 31.5
1715
1716 RECORD_TITLE: MZ:203.1388 | RT:72.2 | grpid:150 | file:2 | adduct:NA
1717 MS$FOCUSED_ION: PRECURSOR_M/Z 203.138793945312
1718 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
1719 XCMS groupid (grpid): 150
1720 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1721 PK$NUM_PEAK: 10
1722 PK$PEAK: m/z int. rel.int.
1723 110.816787719727 6078.2109375 1.77
1724 110.913383483887 5809.0341796875 1.69
1725 116.07071685791 9309.0751953125 2.71
1726 132.101974487305 343618 100
1727 140.107208251953 25047.279296875 7.29
1728 157.133499145508 110757.7578125 32.23
1729 161.096633911133 10988.53515625 3.2
1730 203.110626220703 8525.052734375 2.48
1731 203.137939453125 117729.3359375 34.26
1732 211.507141113281 6815.84912109375 1.98
1733
1734 RECORD_TITLE: MZ:203.1389 | RT:72.2 | grpid:150 | file:2 | adduct:NA
1735 MS$FOCUSED_ION: PRECURSOR_M/Z 203.138854980469
1736 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
1737 XCMS groupid (grpid): 150
1738 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1739 PK$NUM_PEAK: 9
1740 PK$PEAK: m/z int. rel.int.
1741 103.739540100098 2113.5478515625 3.41
1742 116.07096862793 14099.0009765625 22.78
1743 119.018844604492 3672.51025390625 5.93
1744 132.102035522461 61903.03125 100
1745 157.133651733398 13804.431640625 22.3
1746 161.095993041992 5141.3759765625 8.31
1747 172.99494934082 2935.828125 4.74
1748 203.152069091797 2885.97534179688 4.66
1749 203.184020996094 3411.0810546875 5.51
1750
1751 RECORD_TITLE: MZ:204.1228 | RT:56.8 | grpid:152 | file:1 | adduct:NA
1752 MS$FOCUSED_ION: PRECURSOR_M/Z 204.122802734375
1753 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382
1754 XCMS groupid (grpid): 152
1755 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1756 PK$NUM_PEAK: 18
1757 PK$PEAK: m/z int. rel.int.
1758 103.039390563965 2626.12426757812 0.95
1759 106.385429382324 2630.47265625 0.96
1760 109.029167175293 4650.36474609375 1.69
1761 114.055358886719 3802.81860351562 1.38
1762 116.070892333984 49017.65625 17.8
1763 117.067512512207 3875.06005859375 1.41
1764 117.074249267578 73425.046875 26.67
1765 126.055229187012 54120.14453125 19.66
1766 126.42317199707 2332.49584960938 0.85
1767 138.055023193359 77949.046875 28.31
1768 144.065963745117 31537.21484375 11.45
1769 144.101928710938 43630.27734375 15.85
1770 145.04963684082 107963.640625 39.21
1771 162.075897216797 3156.48168945312 1.15
1772 168.065872192383 5381.61962890625 1.95
1773 204.106567382812 15382.0947265625 5.59
1774 204.123031616211 275347.34375 100
1775 204.139114379883 14696.998046875 5.34
1776
1777 RECORD_TITLE: MZ:204.1228 | RT:56.8 | grpid:152 | file:1 | adduct:NA
1778 MS$FOCUSED_ION: PRECURSOR_M/Z 204.122817993164
1779 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382
1780 XCMS groupid (grpid): 152
1781 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1782 PK$NUM_PEAK: 14
1783 PK$PEAK: m/z int. rel.int.
1784 103.039367675781 21870.412109375 0.83
1785 109.028549194336 4337.9482421875 0.17
1786 116.070777893066 54983.8125 2.09
1787 116.368270874023 4259.67236328125 0.16
1788 117.066917419434 6714.4765625 0.26
1789 117.074279785156 79324.390625 3.02
1790 126.054985046387 55148.140625 2.1
1791 129.078247070312 30434.8671875 1.16
1792 138.0546875 57503.59765625 2.19
1793 144.065399169922 16610.201171875 0.63
1794 144.101837158203 389983.375 14.84
1795 145.049468994141 1150196 43.76
1796 186.09455871582 4524.0029296875 0.17
1797 204.122924804688 2628368.75 100
1798
1799 RECORD_TITLE: MZ:204.1228 | RT:56.8 | grpid:152 | file:1 | adduct:NA
1800 MS$FOCUSED_ION: PRECURSOR_M/Z 204.122848510742
1801 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382
1802 XCMS groupid (grpid): 152
1803 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1804 PK$NUM_PEAK: 11
1805 PK$PEAK: m/z int. rel.int.
1806 103.039352416992 4378.82373046875 0.71
1807 117.07398223877 3667.59252929688 0.59
1808 124.087196350098 21105.763671875 3.42
1809 126.054992675781 28587.548828125 4.63
1810 138.054794311523 49302.3515625 7.99
1811 144.065551757812 15536.2451171875 2.52
1812 144.101791381836 81904.890625 13.28
1813 145.049530029297 242301.34375 39.28
1814 156.445175170898 3308.63256835938 0.54
1815 162.076110839844 5740.85400390625 0.93
1816 204.122970581055 616905.6875 100
1817
1818 RECORD_TITLE: MZ:204.1228 | RT:56.9 | grpid:152 | file:2 | adduct:NA
1819 MS$FOCUSED_ION: PRECURSOR_M/Z 204.122817993164
1820 AC$CHROMATOGRAPHY: RETENTION_TIME 56.9384052
1821 XCMS groupid (grpid): 152
1822 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1823 PK$NUM_PEAK: 11
1824 PK$PEAK: m/z int. rel.int.
1825 103.039604187012 44728.91015625 0.48
1826 103.384941101074 28550.306640625 0.31
1827 113.250282287598 26210.8046875 0.28
1828 117.074279785156 42779.11328125 0.46
1829 126.05517578125 106649.859375 1.14
1830 129.07829284668 98631.4765625 1.06
1831 144.090408325195 25124.802734375 0.27
1832 144.101928710938 1344056.125 14.39
1833 145.049514770508 4096653.75 43.86
1834 173.963897705078 26845.693359375 0.29
1835 204.123001098633 9339472 100
1836
1837 RECORD_TITLE: MZ:204.1229 | RT:56.9 | grpid:152 | file:2 | adduct:NA
1838 MS$FOCUSED_ION: PRECURSOR_M/Z 204.122863769531
1839 AC$CHROMATOGRAPHY: RETENTION_TIME 56.9384052
1840 XCMS groupid (grpid): 152
1841 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1842 PK$NUM_PEAK: 17
1843 PK$PEAK: m/z int. rel.int.
1844 101.024070739746 2549.65844726562 1.04
1845 109.028610229492 9569.9111328125 3.9
1846 110.023971557617 2709.85107421875 1.1
1847 124.08716583252 16795.25390625 6.85
1848 125.880447387695 2691.83837890625 1.1
1849 126.055145263672 66347.6875 27.04
1850 127.039108276367 3200.34375 1.3
1851 138.054977416992 177051.46875 72.16
1852 144.065414428711 56831.3046875 23.16
1853 144.101654052734 37562.9140625 15.31
1854 145.037979125977 4413.583984375 1.8
1855 145.049453735352 117891.3359375 48.05
1856 145.060363769531 5262.61083984375 2.14
1857 168.065170288086 16167.7177734375 6.59
1858 186.075775146484 5275.0185546875 2.15
1859 186.56770324707 2513.05346679688 1.02
1860 204.122970581055 245349.390625 100
1861
1862 RECORD_TITLE: MZ:207.0141 | RT:41.8 | grpid:158 | file:2 | adduct:NA
1863 MS$FOCUSED_ION: PRECURSOR_M/Z 207.014144897461
1864 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645
1865 XCMS groupid (grpid): 158
1866 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1867 PK$NUM_PEAK: 19
1868 PK$PEAK: m/z int. rel.int.
1869 102.055213928223 14664.9248046875 10.68
1870 104.992233276367 2625.12451171875 1.91
1871 120.00316619873 3167.53002929688 2.31
1872 120.065727233887 39810.953125 28.98
1873 125.714157104492 2278.95581054688 1.66
1874 125.770439147949 2413.32568359375 1.76
1875 130.049896240234 9405.2138671875 6.85
1876 145.133407592773 2169.822265625 1.58
1877 146.981994628906 18833.076171875 13.71
1878 147.985076904297 12737.52734375 9.27
1879 149.018768310547 3681.16088867188 2.68
1880 169.94026184082 2372.8515625 1.73
1881 177.024551391602 9060.5927734375 6.6
1882 189.087188720703 11364.271484375 8.27
1883 207.014282226562 137352.125 100
1884 207.034118652344 5699.5263671875 4.15
1885 207.052230834961 15843.6455078125 11.54
1886 207.098617553711 2919.48852539062 2.13
1887 207.174377441406 3961.92211914062 2.88
1888
1889 RECORD_TITLE: MZ:214.0642 | RT:55.4 | grpid:172 | file:2 | adduct:NA
1890 MS$FOCUSED_ION: PRECURSOR_M/Z 214.064239501953
1891 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188
1892 XCMS groupid (grpid): 172
1893 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1894 PK$NUM_PEAK: 14
1895 PK$PEAK: m/z int. rel.int.
1896 100.022003173828 18210.814453125 0.48
1897 112.021865844727 105520.359375 2.8
1898 112.029098510742 4534.3564453125 0.12
1899 127.032608032227 3771385.25 100
1900 129.048873901367 9994.1298828125 0.26
1901 137.094848632812 40517.13671875 1.07
1902 139.032440185547 14027.0390625 0.37
1903 141.000549316406 32761.166015625 0.87
1904 141.048263549805 10484.16796875 0.28
1905 158.02702331543 16497.7265625 0.44
1906 170.074661254883 55442.0390625 1.47
1907 197.064270019531 5371.8564453125 0.14
1908 197.093124389648 3679.029296875 0.1
1909 214.064468383789 307880.84375 8.16
1910
1911 RECORD_TITLE: MZ:218.1385 | RT:89.6 | grpid:180 | file:1 | adduct:NA
1912 MS$FOCUSED_ION: PRECURSOR_M/Z 218.13850402832
1913 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
1914 XCMS groupid (grpid): 180
1915 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1916 PK$NUM_PEAK: 7
1917 PK$PEAK: m/z int. rel.int.
1918 114.196754455566 2545.52612304688 48.44
1919 115.673034667969 2175.73876953125 41.4
1920 129.055801391602 2261.02172851562 43.02
1921 132.102081298828 5255.5224609375 100
1922 159.066177368164 2765.712890625 52.62
1923 212.81819152832 2699.35546875 51.36
1924 218.139175415039 3092.53271484375 58.84
1925
1926 RECORD_TITLE: MZ:218.1385 | RT:89.6 | grpid:180 | file:1 | adduct:NA
1927 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138473510742
1928 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
1929 XCMS groupid (grpid): 180
1930 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1931 PK$NUM_PEAK: 9
1932 PK$PEAK: m/z int. rel.int.
1933 107.803031921387 3178.51293945312 0.64
1934 118.970710754395 4064.91455078125 0.82
1935 122.573120117188 3604.3974609375 0.73
1936 122.841018676758 3260.1611328125 0.66
1937 144.101852416992 75870.515625 15.38
1938 159.065231323242 283091.5 57.4
1939 161.370590209961 3884.79516601562 0.79
1940 185.185729980469 3402.84643554688 0.69
1941 218.138641357422 493206.28125 100
1942
1943 RECORD_TITLE: MZ:218.1385 | RT:89.6 | grpid:180 | file:1 | adduct:NA
1944 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138488769531
1945 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
1946 XCMS groupid (grpid): 180
1947 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1948 PK$NUM_PEAK: 8
1949 PK$PEAK: m/z int. rel.int.
1950 102.753799438477 2581.81909179688 14.41
1951 117.332885742188 2623.33911132812 14.64
1952 121.065040588379 17920.083984375 100
1953 147.064270019531 2649.68701171875 14.79
1954 159.066253662109 3710.74462890625 20.71
1955 175.033752441406 2445.95654296875 13.65
1956 201.022094726562 4046.00170898438 22.58
1957 218.138198852539 8636.0166015625 48.19
1958
1959 RECORD_TITLE: MZ:218.1384 | RT:89.8 | grpid:180 | file:2 | adduct:NA
1960 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138366699219
1961 AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544
1962 XCMS groupid (grpid): 180
1963 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1964 PK$NUM_PEAK: 12
1965 PK$PEAK: m/z int. rel.int.
1966 103.819732666016 2238.61181640625 20.27
1967 111.044364929199 2661.66918945312 24.1
1968 115.333137512207 2948.8173828125 26.71
1969 122.399108886719 2382.97534179688 21.58
1970 126.919021606445 2917.90112304688 26.43
1971 129.05485534668 2796.9111328125 25.33
1972 130.973602294922 2337.80029296875 21.17
1973 132.102554321289 11042.03515625 100
1974 173.128204345703 2997.58325195312 27.15
1975 218.139312744141 3500.55224609375 31.7
1976 228.109329223633 2880.83715820312 26.09
1977 235.270477294922 2572.39428710938 23.3
1978
1979 RECORD_TITLE: MZ:218.1385 | RT:89.8 | grpid:180 | file:2 | adduct:NA
1980 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138458251953
1981 AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544
1982 XCMS groupid (grpid): 180
1983 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1984 PK$NUM_PEAK: 7
1985 PK$PEAK: m/z int. rel.int.
1986 134.753372192383 3845.90234375 0.73
1987 144.101928710938 78533.609375 14.94
1988 159.065155029297 285395.5 54.31
1989 175.136749267578 3432.48364257812 0.65
1990 210.694976806641 3835.62744140625 0.73
1991 218.07666015625 8092.6728515625 1.54
1992 218.138702392578 525536.25 100
1993
1994 RECORD_TITLE: MZ:218.1385 | RT:89.8 | grpid:180 | file:2 | adduct:NA
1995 MS$FOCUSED_ION: PRECURSOR_M/Z 218.13850402832
1996 AC$CHROMATOGRAPHY: RETENTION_TIME 89.831544
1997 XCMS groupid (grpid): 180
1998 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
1999 PK$NUM_PEAK: 7
2000 PK$PEAK: m/z int. rel.int.
2001 104.22509765625 2301.33154296875 10.31
2002 121.064811706543 22311.3984375 100
2003 124.039810180664 3055.17749023438 13.69
2004 129.054977416992 3811.71557617188 17.08
2005 130.108779907227 2328.74780273438 10.44
2006 218.138671875 14387.341796875 64.48
2007 231.611038208008 2540.31982421875 11.39
2008
2009 RECORD_TITLE: MZ:219.1337 | RT:84.2 | grpid:182 | file:1 | adduct:NA
2010 MS$FOCUSED_ION: PRECURSOR_M/Z 219.133682250977
2011 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
2012 XCMS groupid (grpid): 182
2013 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2014 PK$NUM_PEAK: 17
2015 PK$PEAK: m/z int. rel.int.
2016 117.065925598145 4331.37890625 0.21
2017 119.085418701172 4587.7412109375 0.23
2018 121.101333618164 5698.80517578125 0.28
2019 126.091384887695 16064.4111328125 0.79
2020 128.107162475586 102154.1328125 5.05
2021 132.101928710938 2022611.75 100
2022 133.101196289062 5687.90185546875 0.28
2023 155.117919921875 24920.931640625 1.23
2024 161.132385253906 6279.27978515625 0.31
2025 172.096343994141 31113.580078125 1.54
2026 173.128372192383 895054.375 44.25
2027 180.904510498047 3674.49365234375 0.18
2028 201.123245239258 130626.78125 6.46
2029 202.754135131836 3789.76586914062 0.19
2030 203.142944335938 95550.71875 4.72
2031 219.133941650391 199327.734375 9.85
2032 219.174087524414 297299.6875 14.7
2033
2034 RECORD_TITLE: MZ:219.1337 | RT:83.6 | grpid:182 | file:2 | adduct:NA
2035 MS$FOCUSED_ION: PRECURSOR_M/Z 219.133697509766
2036 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
2037 XCMS groupid (grpid): 182
2038 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2039 PK$NUM_PEAK: 17
2040 PK$PEAK: m/z int. rel.int.
2041 105.063270568848 4203.001953125 0.18
2042 110.096893310547 4522.54443359375 0.19
2043 112.11270904541 5338.60205078125 0.23
2044 116.986259460449 5649.759765625 0.24
2045 117.06591796875 4515.78662109375 0.19
2046 126.091438293457 20249.6015625 0.86
2047 128.107208251953 120659.59375 5.12
2048 132.101974487305 2357033.25 100
2049 133.10124206543 5141.18505859375 0.22
2050 155.117614746094 24253.45703125 1.03
2051 172.097229003906 28655.04296875 1.22
2052 173.128463745117 1074516.375 45.59
2053 201.123107910156 142628.015625 6.05
2054 203.142913818359 105523.640625 4.48
2055 219.134048461914 212437.609375 9.01
2056 219.174209594727 327119.375 13.88
2057 222.249847412109 3721.74389648438 0.16
2058
2059 RECORD_TITLE: MZ:227.1137 | RT:46.9 | grpid:199 | file:1 | adduct:NA
2060 MS$FOCUSED_ION: PRECURSOR_M/Z 227.113693237305
2061 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273
2062 XCMS groupid (grpid): 199
2063 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2064 PK$NUM_PEAK: 28
2065 PK$PEAK: m/z int. rel.int.
2066 109.063865661621 3976.69848632812 0.08
2067 110.071578979492 5157183.5 100
2068 111.055458068848 18864.41796875 0.37
2069 112.087417602539 32219.046875 0.62
2070 114.961769104004 4038.513671875 0.08
2071 116.070892333984 7452.65673828125 0.14
2072 120.884796142578 3409.80908203125 0.07
2073 122.071441650391 747641 14.5
2074 124.086860656738 4749.31494140625 0.09
2075 134.071258544922 4929.89697265625 0.1
2076 136.087158203125 37337.6796875 0.72
2077 138.065994262695 52444.08203125 1.02
2078 146.071090698242 91415.3671875 1.77
2079 148.086685180664 7030.39697265625 0.14
2080 152.081817626953 272783.15625 5.29
2081 156.076751708984 2114399.25 41
2082 164.081802368164 667852.25 12.95
2083 166.097290039062 5532.03466796875 0.11
2084 180.076736450195 183455.921875 3.56
2085 181.108245849609 452438.84375 8.77
2086 182.090789794922 6439.70166015625 0.12
2087 192.076919555664 113392.7421875 2.2
2088 198.08723449707 65038.66015625 1.26
2089 198.869476318359 3270.02294921875 0.06
2090 209.103057861328 75399.5703125 1.46
2091 210.087188720703 912743.5625 17.7
2092 224.923370361328 3780.64306640625 0.07
2093 227.113647460938 218042 4.23
2094
2095 RECORD_TITLE: MZ:227.1135 | RT:46.9 | grpid:199 | file:1 | adduct:NA
2096 MS$FOCUSED_ION: PRECURSOR_M/Z 227.113494873047
2097 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273
2098 XCMS groupid (grpid): 199
2099 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2100 PK$NUM_PEAK: 26
2101 PK$PEAK: m/z int. rel.int.
2102 110.071594238281 3455085.75 100
2103 111.055381774902 8208.2998046875 0.24
2104 112.087005615234 30480.38671875 0.88
2105 116.070869445801 196173.828125 5.68
2106 122.07145690918 495504.40625 14.34
2107 124.086784362793 6127.3720703125 0.18
2108 128.031753540039 50135.078125 1.45
2109 136.086944580078 22830.005859375 0.66
2110 138.066314697266 32069.20703125 0.93
2111 146.071044921875 54305.1875 1.57
2112 150.785430908203 5283.994140625 0.15
2113 152.081832885742 147392.34375 4.27
2114 156.076751708984 1476530.5 42.73
2115 159.049118041992 4586.6982421875 0.13
2116 163.965179443359 4605.9501953125 0.13
2117 164.081802368164 449720.71875 13.02
2118 180.076721191406 148789.59375 4.31
2119 181.108551025391 321351.5625 9.3
2120 185.092193603516 23619.828125 0.68
2121 185.227569580078 5673.0751953125 0.16
2122 192.076889038086 75429.078125 2.18
2123 198.087036132812 39931.79296875 1.16
2124 209.10546875 52783.671875 1.53
2125 210.087188720703 606993.0625 17.57
2126 227.097503662109 23334.078125 0.68
2127 227.117202758789 104483.0078125 3.02
2128
2129 RECORD_TITLE: MZ:227.1137 | RT:47.1 | grpid:199 | file:2 | adduct:NA
2130 MS$FOCUSED_ION: PRECURSOR_M/Z 227.113677978516
2131 AC$CHROMATOGRAPHY: RETENTION_TIME 47.0589156
2132 XCMS groupid (grpid): 199
2133 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2134 PK$NUM_PEAK: 28
2135 PK$PEAK: m/z int. rel.int.
2136 109.063323974609 4221.65771484375 0.07
2137 110.07154083252 5798238 100
2138 111.055290222168 20111.91796875 0.35
2139 112.087310791016 40849.96875 0.7
2140 116.070976257324 4864.33203125 0.08
2141 122.071434020996 848586.1875 14.64
2142 124.086753845215 4588.31640625 0.08
2143 136.086975097656 51356.94921875 0.89
2144 138.066223144531 59856.890625 1.03
2145 139.050079345703 7219.65087890625 0.12
2146 145.14469909668 3823.6279296875 0.07
2147 146.071044921875 83100.8125 1.43
2148 147.054962158203 5208.69189453125 0.09
2149 148.087280273438 6229.13134765625 0.11
2150 152.081726074219 280289.625 4.83
2151 153.128067016602 3270.22680664062 0.06
2152 154.060882568359 5990.9248046875 0.1
2153 156.076705932617 2450068.75 42.26
2154 164.081771850586 762235.875 13.15
2155 166.096435546875 3583.4150390625 0.06
2156 180.076614379883 204272.9375 3.52
2157 181.108245849609 566960.5625 9.78
2158 182.092300415039 18926.6875 0.33
2159 192.076599121094 130414.5 2.25
2160 198.087158203125 73449.0859375 1.27
2161 209.103179931641 67038.6328125 1.16
2162 210.087127685547 946560.0625 16.32
2163 227.113571166992 237832.515625 4.1
2164
2165 RECORD_TITLE: MZ:227.1135 | RT:47.1 | grpid:199 | file:2 | adduct:NA
2166 MS$FOCUSED_ION: PRECURSOR_M/Z 227.113540649414
2167 AC$CHROMATOGRAPHY: RETENTION_TIME 47.0589156
2168 XCMS groupid (grpid): 199
2169 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2170 PK$NUM_PEAK: 26
2171 PK$PEAK: m/z int. rel.int.
2172 110.071632385254 4015777.25 100
2173 112.087242126465 22876.357421875 0.57
2174 116.062522888184 5434.8310546875 0.14
2175 116.070861816406 226792.078125 5.65
2176 122.071510314941 580428.625 14.45
2177 128.032089233398 74231.078125 1.85
2178 136.086791992188 32750.228515625 0.82
2179 138.06608581543 28351.646484375 0.71
2180 139.05094909668 6357.27099609375 0.16
2181 146.071029663086 81610.0078125 2.03
2182 152.081771850586 198174.9375 4.93
2183 156.076812744141 1565822.625 38.99
2184 164.081832885742 504408.21875 12.56
2185 164.141479492188 5804.94580078125 0.14
2186 166.061492919922 7163.70751953125 0.18
2187 166.097686767578 10044.3232421875 0.25
2188 178.063537597656 5560.33203125 0.14
2189 180.076644897461 149616.5 3.73
2190 181.108612060547 344560.375 8.58
2191 185.092254638672 33003.75390625 0.82
2192 192.077011108398 102114.21875 2.54
2193 198.086807250977 61685.7109375 1.54
2194 198.102767944336 5951.31640625 0.15
2195 209.104507446289 41406.42578125 1.03
2196 210.087265014648 682425.875 16.99
2197 227.117202758789 149649.421875 3.73
2198
2199 RECORD_TITLE: MZ:229.1545 | RT:110.4 | grpid:205 | file:1 | adduct:NA
2200 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154479980469
2201 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
2202 XCMS groupid (grpid): 205
2203 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2204 PK$NUM_PEAK: 4
2205 PK$PEAK: m/z int. rel.int.
2206 124.07585144043 3996.03637695312 1.8
2207 132.102279663086 2883.22509765625 1.3
2208 142.086273193359 59200.7578125 26.68
2209 229.154678344727 221890.109375 100
2210
2211 RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:1 | adduct:NA
2212 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154418945312
2213 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
2214 XCMS groupid (grpid): 205
2215 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2216 PK$NUM_PEAK: 15
2217 PK$PEAK: m/z int. rel.int.
2218 113.684791564941 2837.75732421875 0.09
2219 114.055213928223 88155.328125 2.91
2220 114.091705322266 33237.31640625 1.1
2221 116.070983886719 24816.646484375 0.82
2222 118.086479187012 128697.59375 4.25
2223 124.07592010498 99571.1484375 3.29
2224 126.091514587402 23031.490234375 0.76
2225 138.091461181641 23054.169921875 0.76
2226 142.086227416992 939782.375 31.05
2227 150.766067504883 2972.89770507812 0.1
2228 155.11799621582 14528.046875 0.48
2229 163.416748046875 3224.02270507812 0.11
2230 170.0810546875 53706.90625 1.77
2231 183.11279296875 157506.125 5.2
2232 229.154556274414 3026336.75 100
2233
2234 RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:1 | adduct:NA
2235 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154434204102
2236 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
2237 XCMS groupid (grpid): 205
2238 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2239 PK$NUM_PEAK: 14
2240 PK$PEAK: m/z int. rel.int.
2241 112.469497680664 3008.18212890625 0.15
2242 114.055252075195 58211.37109375 2.92
2243 114.091743469238 20295.462890625 1.02
2244 116.070739746094 12375.900390625 0.62
2245 118.086578369141 53857.25390625 2.7
2246 124.075782775879 69204.625 3.47
2247 126.091430664062 5008.6630859375 0.25
2248 138.091171264648 10941.447265625 0.55
2249 142.086227416992 600968.9375 30.16
2250 161.004608154297 3299.0361328125 0.17
2251 170.081069946289 27404.93359375 1.38
2252 183.112686157227 70423.03125 3.53
2253 188.466903686523 2877.20971679688 0.14
2254 229.154541015625 1992422 100
2255
2256 RECORD_TITLE: MZ:229.1545 | RT:110.4 | grpid:205 | file:1 | adduct:NA
2257 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154479980469
2258 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
2259 XCMS groupid (grpid): 205
2260 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2261 PK$NUM_PEAK: 4
2262 PK$PEAK: m/z int. rel.int.
2263 108.366012573242 2389.92602539062 8.14
2264 115.646865844727 2582.40161132812 8.8
2265 228.946487426758 2862.51293945312 9.76
2266 229.154830932617 29343.333984375 100
2267
2268 RECORD_TITLE: MZ:229.1545 | RT:110.6 | grpid:205 | file:2 | adduct:NA
2269 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154495239258
2270 AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792
2271 XCMS groupid (grpid): 205
2272 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2273 PK$NUM_PEAK: 8
2274 PK$PEAK: m/z int. rel.int.
2275 110.449501037598 2561.81323242188 1.06
2276 114.05534362793 5061.34375 2.1
2277 142.086364746094 54889.66015625 22.8
2278 160.547882080078 2563.63891601562 1.06
2279 172.763061523438 2237.0029296875 0.93
2280 174.426773071289 2692.06103515625 1.12
2281 229.154678344727 240741.890625 100
2282 229.234664916992 3307.47534179688 1.37
2283
2284 RECORD_TITLE: MZ:229.1544 | RT:110.6 | grpid:205 | file:2 | adduct:NA
2285 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154403686523
2286 AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792
2287 XCMS groupid (grpid): 205
2288 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2289 PK$NUM_PEAK: 13
2290 PK$PEAK: m/z int. rel.int.
2291 111.823776245117 3158.60302734375 0.08
2292 114.05517578125 133561.359375 3.56
2293 114.09156036377 56416.01171875 1.5
2294 116.070823669434 34940.0546875 0.93
2295 118.086433410645 152664.328125 4.07
2296 124.075736999512 150421.125 4.01
2297 126.091659545898 21493.138671875 0.57
2298 138.091064453125 28345.015625 0.76
2299 142.086212158203 1188447.125 31.7
2300 155.117919921875 16436.8359375 0.44
2301 170.080856323242 60972.6015625 1.63
2302 183.112701416016 201120.578125 5.36
2303 229.154495239258 3749332.75 100
2304
2305 RECORD_TITLE: MZ:229.1544 | RT:110.6 | grpid:205 | file:2 | adduct:NA
2306 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154434204102
2307 AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792
2308 XCMS groupid (grpid): 205
2309 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2310 PK$NUM_PEAK: 15
2311 PK$PEAK: m/z int. rel.int.
2312 114.055229187012 60647.390625 2.82
2313 114.091636657715 25895.21484375 1.21
2314 116.070693969727 16604.19921875 0.77
2315 118.086502075195 69176.140625 3.22
2316 124.075775146484 78477.671875 3.65
2317 126.091461181641 13197.8076171875 0.61
2318 138.091033935547 5390.48388671875 0.25
2319 142.08625793457 654026.6875 30.44
2320 155.118103027344 6471.89501953125 0.3
2321 161.247924804688 3175.17504882812 0.15
2322 170.080963134766 28398.98828125 1.32
2323 183.112716674805 82691.453125 3.85
2324 200.034515380859 3440.39624023438 0.16
2325 211.416717529297 2697.9521484375 0.13
2326 229.154586791992 2148494.25 100
2327
2328 RECORD_TITLE: MZ:229.1545 | RT:110.6 | grpid:205 | file:2 | adduct:NA
2329 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154479980469
2330 AC$CHROMATOGRAPHY: RETENTION_TIME 110.559792
2331 XCMS groupid (grpid): 205
2332 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2333 PK$NUM_PEAK: 2
2334 PK$PEAK: m/z int. rel.int.
2335 226.508209228516 2416.11083984375 10.15
2336 229.154418945312 23813.91015625 100
2337
2338 RECORD_TITLE: MZ:230.1385 | RT:116.8 | grpid:206 | file:1 | adduct:NA
2339 MS$FOCUSED_ION: PRECURSOR_M/Z 230.138534545898
2340 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434
2341 XCMS groupid (grpid): 206
2342 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2343 PK$NUM_PEAK: 8
2344 PK$PEAK: m/z int. rel.int.
2345 129.741027832031 2646.4072265625 4.45
2346 142.085998535156 3789.9736328125 6.37
2347 143.090148925781 6127.15771484375 10.3
2348 161.254379272461 2645.1708984375 4.45
2349 171.065704345703 18404.42578125 30.94
2350 181.609985351562 2270.83032226562 3.82
2351 230.138336181641 16945.2265625 28.49
2352 230.158309936523 59480.609375 100
2353
2354 RECORD_TITLE: MZ:230.1384 | RT:116.8 | grpid:206 | file:1 | adduct:NA
2355 MS$FOCUSED_ION: PRECURSOR_M/Z 230.138412475586
2356 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434
2357 XCMS groupid (grpid): 206
2358 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2359 PK$NUM_PEAK: 17
2360 PK$PEAK: m/z int. rel.int.
2361 100.23999786377 2375.47680664062 3.67
2362 134.948608398438 2629.12426757812 4.06
2363 144.102401733398 5664.46728515625 8.75
2364 155.723358154297 2731.0634765625 4.22
2365 157.907409667969 2933.0439453125 4.53
2366 166.047592163086 15541.818359375 24.02
2367 170.705688476562 2597.7197265625 4.01
2368 171.065200805664 47139.09375 72.85
2369 175.505096435547 2865.88891601562 4.43
2370 175.522003173828 2354.20971679688 3.64
2371 184.334548950195 2978.513671875 4.6
2372 224.660781860352 2611.29052734375 4.04
2373 230.048034667969 3023.58984375 4.67
2374 230.074829101562 3314.45288085938 5.12
2375 230.138198852539 64708.8984375 100
2376 230.157638549805 8235.0732421875 12.73
2377 252.623626708984 2589.5390625 4
2378
2379 RECORD_TITLE: MZ:230.1385 | RT:117 | grpid:206 | file:2 | adduct:NA
2380 MS$FOCUSED_ION: PRECURSOR_M/Z 230.13850402832
2381 AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448
2382 XCMS groupid (grpid): 206
2383 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2384 PK$NUM_PEAK: 7
2385 PK$PEAK: m/z int. rel.int.
2386 121.085006713867 2832.43310546875 4.35
2387 142.08625793457 4096.91064453125 6.3
2388 143.027862548828 2362.39404296875 3.63
2389 143.089935302734 6177.53173828125 9.5
2390 171.065704345703 9980.953125 15.34
2391 230.138427734375 11488.73828125 17.66
2392 230.157989501953 65046.7734375 100
2393
2394 RECORD_TITLE: MZ:230.1384 | RT:117 | grpid:206 | file:2 | adduct:NA
2395 MS$FOCUSED_ION: PRECURSOR_M/Z 230.138442993164
2396 AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448
2397 XCMS groupid (grpid): 206
2398 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2399 PK$NUM_PEAK: 5
2400 PK$PEAK: m/z int. rel.int.
2401 103.442092895508 2566.20703125 9.14
2402 154.53678894043 2769.9482421875 9.87
2403 171.06477355957 25066.97265625 89.31
2404 199.904586791992 2728.13745117188 9.72
2405 230.13835144043 28067.6171875 100
2406
2407 RECORD_TITLE: MZ:230.1384 | RT:117 | grpid:206 | file:2 | adduct:NA
2408 MS$FOCUSED_ION: PRECURSOR_M/Z 230.138442993164
2409 AC$CHROMATOGRAPHY: RETENTION_TIME 116.993448
2410 XCMS groupid (grpid): 206
2411 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2412 PK$NUM_PEAK: 13
2413 PK$PEAK: m/z int. rel.int.
2414 118.637107849121 2638.11669921875 2.56
2415 133.330627441406 2652.22534179688 2.57
2416 139.023971557617 2837.33520507812 2.75
2417 144.102294921875 13455.767578125 13.06
2418 166.047912597656 9638.998046875 9.35
2419 167.984619140625 2446.177734375 2.37
2420 170.596984863281 2782.6201171875 2.7
2421 171.065002441406 82371.75 79.94
2422 198.879165649414 3006.13061523438 2.92
2423 204.917419433594 2715.51708984375 2.64
2424 230.046417236328 4664.95068359375 4.53
2425 230.138137817383 103036.0625 100
2426 230.155090332031 8631.9453125 8.38
2427
2428 RECORD_TITLE: MZ:231.1699 | RT:130.8 | grpid:209 | file:1 | adduct:NA
2429 MS$FOCUSED_ION: PRECURSOR_M/Z 231.169937133789
2430 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
2431 XCMS groupid (grpid): 209
2432 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2433 PK$NUM_PEAK: 7
2434 PK$PEAK: m/z int. rel.int.
2435 111.466903686523 3197.19702148438 13.95
2436 116.07112121582 3271.9736328125 14.27
2437 118.086364746094 22924.626953125 100
2438 132.357925415039 2541.77392578125 11.09
2439 179.655456542969 2593.84716796875 11.31
2440 185.16487121582 4451.75 19.42
2441 231.170959472656 13349.1865234375 58.23
2442
2443 RECORD_TITLE: MZ:231.1699 | RT:131.1 | grpid:209 | file:2 | adduct:NA
2444 MS$FOCUSED_ION: PRECURSOR_M/Z 231.169860839844
2445 AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558
2446 XCMS groupid (grpid): 209
2447 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2448 PK$NUM_PEAK: 6
2449 PK$PEAK: m/z int. rel.int.
2450 116.427024841309 2544.30590820312 8.85
2451 118.086326599121 28757.314453125 100
2452 134.190277099609 2779.22607421875 9.66
2453 185.16487121582 11899.6162109375 41.38
2454 231.170867919922 12690.720703125 44.13
2455 242.216293334961 3109.39599609375 10.81
2456
2457 RECORD_TITLE: MZ:233.1493 | RT:66.7 | grpid:214 | file:1 | adduct:NA
2458 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149276733398
2459 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
2460 XCMS groupid (grpid): 214
2461 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2462 PK$NUM_PEAK: 11
2463 PK$PEAK: m/z int. rel.int.
2464 102.055320739746 46058.9453125 28.46
2465 120.06568145752 161852.859375 100
2466 130.049957275391 20183.56640625 12.47
2467 135.011108398438 3049.1376953125 1.88
2468 178.617614746094 3519.65258789062 2.17
2469 191.037002563477 3096.40966796875 1.91
2470 196.815231323242 2873.07104492188 1.78
2471 215.138961791992 18780.240234375 11.6
2472 220.911285400391 2972.72998046875 1.84
2473 230.603881835938 2980.03857421875 1.84
2474 233.149765014648 42429.27734375 26.21
2475
2476 RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:1 | adduct:NA
2477 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149154663086
2478 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
2479 XCMS groupid (grpid): 214
2480 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2481 PK$NUM_PEAK: 10
2482 PK$PEAK: m/z int. rel.int.
2483 102.055374145508 86910.296875 28.65
2484 120.065704345703 303368.0625 100
2485 130.049865722656 77713.6015625 25.62
2486 132.102035522461 5361.0576171875 1.77
2487 142.122955322266 5992.06689453125 1.98
2488 145.37971496582 4975.8681640625 1.64
2489 152.107040405273 6148.76708984375 2.03
2490 187.143295288086 7237.05029296875 2.39
2491 215.139175415039 48739.20703125 16.07
2492 233.149841308594 30125.052734375 9.93
2493
2494 RECORD_TITLE: MZ:233.1491 | RT:66.7 | grpid:214 | file:1 | adduct:NA
2495 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149139404297
2496 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
2497 XCMS groupid (grpid): 214
2498 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2499 PK$NUM_PEAK: 23
2500 PK$PEAK: m/z int. rel.int.
2501 101.071334838867 100605.4296875 17.83
2502 113.071434020996 4531.82373046875 0.8
2503 113.487442016602 3021.54858398438 0.54
2504 115.229232788086 2852.96069335938 0.51
2505 119.081916809082 2818.02465820312 0.5
2506 120.247566223145 3205.66284179688 0.57
2507 124.111930847168 11710.2001953125 2.07
2508 126.091361999512 6898.45703125 1.22
2509 126.127662658691 18839.728515625 3.34
2510 132.101913452148 564388 100
2511 133.886932373047 2731.486328125 0.48
2512 141.13835144043 4627.3662109375 0.82
2513 142.122482299805 56002.75 9.92
2514 143.11784362793 32530.818359375 5.76
2515 152.106948852539 3150.77368164062 0.56
2516 169.13362121582 50189.1640625 8.89
2517 172.096221923828 5551.4375 0.98
2518 187.143966674805 358919.5625 63.59
2519 196.911468505859 2813.21264648438 0.5
2520 215.139007568359 55979.66796875 9.92
2521 227.10466003418 2925.60131835938 0.52
2522 233.149459838867 93581.796875 16.58
2523 233.250183105469 2942.49877929688 0.52
2524
2525 RECORD_TITLE: MZ:233.1493 | RT:66.7 | grpid:214 | file:1 | adduct:NA
2526 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149337768555
2527 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
2528 XCMS groupid (grpid): 214
2529 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2530 PK$NUM_PEAK: 9
2531 PK$PEAK: m/z int. rel.int.
2532 101.071556091309 2493.814453125 7.69
2533 124.502639770508 2984.603515625 9.2
2534 128.410537719727 2174.90502929688 6.71
2535 132.102142333984 32436.919921875 100
2536 172.952499389648 2957.37841796875 9.12
2537 187.144561767578 15544.0390625 47.92
2538 215.140716552734 3567.82348632812 11
2539 233.149673461914 5084.97900390625 15.68
2540 253.858108520508 2743.083984375 8.46
2541
2542 RECORD_TITLE: MZ:233.1493 | RT:67.6 | grpid:214 | file:2 | adduct:NA
2543 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149291992188
2544 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034
2545 XCMS groupid (grpid): 214
2546 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2547 PK$NUM_PEAK: 9
2548 PK$PEAK: m/z int. rel.int.
2549 102.055397033691 51696.87890625 30.83
2550 108.190528869629 2962.69165039062 1.77
2551 119.28791809082 3011.89086914062 1.8
2552 120.065727233887 167691.296875 100
2553 130.049560546875 22072.8984375 13.16
2554 172.952362060547 7278.1767578125 4.34
2555 187.143920898438 4654.2177734375 2.78
2556 215.138793945312 25857.91796875 15.42
2557 233.14973449707 36328.3828125 21.66
2558
2559 RECORD_TITLE: MZ:233.1492 | RT:67.6 | grpid:214 | file:2 | adduct:NA
2560 MS$FOCUSED_ION: PRECURSOR_M/Z 233.14924621582
2561 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034
2562 XCMS groupid (grpid): 214
2563 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2564 PK$NUM_PEAK: 10
2565 PK$PEAK: m/z int. rel.int.
2566 102.055374145508 93276.1875 32.65
2567 120.06575012207 285714.625 100
2568 130.050003051758 69039.71875 24.16
2569 132.102340698242 9135.7373046875 3.2
2570 142.122619628906 8058.5205078125 2.82
2571 187.143646240234 8425.7138671875 2.95
2572 206.64485168457 4463.98486328125 1.56
2573 210.353286743164 5293.15966796875 1.85
2574 215.139358520508 40721.81640625 14.25
2575 233.149688720703 38054.04296875 13.32
2576
2577 RECORD_TITLE: MZ:233.1492 | RT:67.6 | grpid:214 | file:2 | adduct:NA
2578 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149185180664
2579 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034
2580 XCMS groupid (grpid): 214
2581 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2582 PK$NUM_PEAK: 23
2583 PK$PEAK: m/z int. rel.int.
2584 101.071342468262 97423.7578125 16.65
2585 102.055519104004 4149.83447265625 0.71
2586 102.568023681641 2694.57568359375 0.46
2587 113.071311950684 13492.287109375 2.31
2588 123.613304138184 3085.32690429688 0.53
2589 124.11213684082 16775.2578125 2.87
2590 126.09156036377 6146.685546875 1.05
2591 126.127891540527 14801.251953125 2.53
2592 128.544235229492 2777.36840820312 0.47
2593 130.086166381836 5045.4287109375 0.86
2594 132.101943969727 585150.625 100
2595 141.13883972168 4284.43359375 0.73
2596 142.122772216797 57117.609375 9.76
2597 143.118026733398 33974.69140625 5.81
2598 169.133560180664 55101.19921875 9.42
2599 172.096343994141 12080.26171875 2.06
2600 178.798309326172 3285.00073242188 0.56
2601 187.143997192383 385463.53125 65.87
2602 197.128372192383 3680.0439453125 0.63
2603 215.139099121094 49366.75 8.44
2604 226.9541015625 2955.89013671875 0.51
2605 233.149444580078 86856.4140625 14.84
2606 233.187530517578 3770.36254882812 0.64
2607
2608 RECORD_TITLE: MZ:233.1492 | RT:67.6 | grpid:214 | file:2 | adduct:NA
2609 MS$FOCUSED_ION: PRECURSOR_M/Z 233.14924621582
2610 AC$CHROMATOGRAPHY: RETENTION_TIME 67.634034
2611 XCMS groupid (grpid): 214
2612 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2613 PK$NUM_PEAK: 7
2614 PK$PEAK: m/z int. rel.int.
2615 125.827949523926 2453.33764648438 9.08
2616 132.101837158203 27032.3515625 100
2617 133.954803466797 2418.62817382812 8.95
2618 142.123184204102 2863.05541992188 10.59
2619 187.144226074219 16553.251953125 61.23
2620 233.150588989258 3492.63256835938 12.92
2621 233.190063476562 2942.85205078125 10.89
2622
2623 RECORD_TITLE: MZ:244.9539 | RT:41 | grpid:234 | file:1 | adduct:NA
2624 MS$FOCUSED_ION: PRECURSOR_M/Z 244.953887939453
2625 AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952
2626 XCMS groupid (grpid): 234
2627 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2628 PK$NUM_PEAK: 10
2629 PK$PEAK: m/z int. rel.int.
2630 104.992713928223 340494.65625 100
2631 134.018981933594 6148.11669921875 1.81
2632 162.950485229492 3323.24096679688 0.98
2633 164.879348754883 2862.37036132812 0.84
2634 171.35090637207 2969.00439453125 0.87
2635 186.895538330078 3287.81958007812 0.97
2636 186.911956787109 77847.96875 22.86
2637 186.995681762695 4629.24658203125 1.36
2638 204.922775268555 61411.63671875 18.04
2639 216.667694091797 2451.92456054688 0.72
2640
2641 RECORD_TITLE: MZ:244.9538 | RT:41.1 | grpid:234 | file:2 | adduct:NA
2642 MS$FOCUSED_ION: PRECURSOR_M/Z 244.953842163086
2643 AC$CHROMATOGRAPHY: RETENTION_TIME 41.0984136
2644 XCMS groupid (grpid): 234
2645 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2646 PK$NUM_PEAK: 9
2647 PK$PEAK: m/z int. rel.int.
2648 104.992698669434 416298.96875 100
2649 104.999923706055 7185.41552734375 1.73
2650 134.019241333008 22449.341796875 5.39
2651 146.019165039062 4753.09130859375 1.14
2652 162.95100402832 3315.03491210938 0.8
2653 183.394256591797 2706.86157226562 0.65
2654 186.912048339844 68123.859375 16.36
2655 186.99592590332 4615.99462890625 1.11
2656 204.922622680664 49536.19921875 11.9
2657
2658 RECORD_TITLE: MZ:245.0764 | RT:83.4 | grpid:235 | file:1 | adduct:NA
2659 MS$FOCUSED_ION: PRECURSOR_M/Z 245.076446533203
2660 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
2661 XCMS groupid (grpid): 235
2662 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2663 PK$NUM_PEAK: 8
2664 PK$PEAK: m/z int. rel.int.
2665 102.847290039062 7233.47998046875 0.33
2666 103.039291381836 12718.3603515625 0.58
2667 113.034873962402 2177657.75 100
2668 115.039009094238 51866.30859375 2.38
2669 127.821929931641 6439.4697265625 0.3
2670 133.049758911133 79959.2890625 3.67
2671 183.691345214844 6732.88623046875 0.31
2672 245.160766601562 16266.2109375 0.75
2673
2674 RECORD_TITLE: MZ:245.0765 | RT:83.6 | grpid:235 | file:2 | adduct:NA
2675 MS$FOCUSED_ION: PRECURSOR_M/Z 245.076461791992
2676 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
2677 XCMS groupid (grpid): 235
2678 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2679 PK$NUM_PEAK: 9
2680 PK$PEAK: m/z int. rel.int.
2681 103.039436340332 8101.8408203125 0.42
2682 113.034912109375 1941275.5 100
2683 115.039443969727 48567.2734375 2.5
2684 133.049758911133 52039.21875 2.68
2685 137.333404541016 5343.7626953125 0.28
2686 149.172576904297 5415.865234375 0.28
2687 158.082015991211 5685.69775390625 0.29
2688 245.160354614258 20578.3828125 1.06
2689 269.657653808594 5373.13623046875 0.28
2690
2691 RECORD_TITLE: MZ:246.1445 | RT:56 | grpid:238 | file:1 | adduct:NA
2692 MS$FOCUSED_ION: PRECURSOR_M/Z 246.14453125
2693 AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412
2694 XCMS groupid (grpid): 238
2695 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2696 PK$NUM_PEAK: 39
2697 PK$PEAK: m/z int. rel.int.
2698 100.075866699219 14307.3046875 1.48
2699 101.071304321289 77612.53125 8.03
2700 101.107765197754 13628.1044921875 1.41
2701 102.055305480957 13994.3603515625 1.45
2702 111.054954528809 3121.79370117188 0.32
2703 112.087295532227 36104.33984375 3.74
2704 116.070602416992 5924.2724609375 0.61
2705 117.102523803711 32440.0546875 3.36
2706 118.086433410645 58407.17578125 6.04
2707 129.102493286133 109578.2734375 11.34
2708 129.113220214844 14699.2412109375 1.52
2709 130.049942016602 930876.8125 96.3
2710 130.086334228516 158307.53125 16.38
2711 137.720031738281 2940.19921875 0.3
2712 138.091659545898 2857.93823242188 0.3
2713 138.102661132812 12444.765625 1.29
2714 147.076354980469 966629.375 100
2715 147.112716674805 187215.6875 19.37
2716 158.09211730957 3689.1044921875 0.38
2717 162.474563598633 2948.10424804688 0.3
2718 171.075454711914 5850.251953125 0.61
2719 172.887664794922 3349.94604492188 0.35
2720 173.957077026367 3202.59350585938 0.33
2721 175.118850708008 4633.72509765625 0.48
2722 175.700073242188 2696.47802734375 0.28
2723 182.128219604492 12645.0830078125 1.31
2724 183.112380981445 35901.765625 3.71
2725 184.344192504883 2776.12524414062 0.29
2726 194.080612182617 4284.95703125 0.44
2727 196.987716674805 2927.38989257812 0.3
2728 200.047790527344 22924.576171875 2.37
2729 211.107360839844 5091.181640625 0.53
2730 228.134506225586 30204.845703125 3.12
2731 228.170013427734 5492.08544921875 0.57
2732 229.117797851562 21251.548828125 2.2
2733 229.153762817383 7065.13134765625 0.73
2734 246.055068969727 24465.38671875 2.53
2735 246.142868041992 33020.84375 3.42
2736 246.180923461914 44765.84375 4.63
2737
2738 RECORD_TITLE: MZ:246.1446 | RT:56.2 | grpid:238 | file:2 | adduct:NA
2739 MS$FOCUSED_ION: PRECURSOR_M/Z 246.144577026367
2740 AC$CHROMATOGRAPHY: RETENTION_TIME 56.1655458
2741 XCMS groupid (grpid): 238
2742 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2743 PK$NUM_PEAK: 40
2744 PK$PEAK: m/z int. rel.int.
2745 100.076126098633 13507.232421875 1.34
2746 101.071449279785 79448.5546875 7.91
2747 101.10791015625 12414.9365234375 1.24
2748 102.055488586426 7000.93603515625 0.7
2749 105.111312866211 3550.4013671875 0.35
2750 111.055686950684 4715.681640625 0.47
2751 112.087326049805 31429.337890625 3.13
2752 116.071029663086 5825.57421875 0.58
2753 117.074378967285 4742.4384765625 0.47
2754 117.10237121582 36997.4921875 3.68
2755 118.086387634277 61979.0078125 6.17
2756 127.533218383789 3126.70092773438 0.31
2757 129.102493286133 119557.765625 11.9
2758 129.113388061523 17992.248046875 1.79
2759 130.049987792969 894460.25 89
2760 130.086349487305 163269.09375 16.25
2761 130.096298217773 5541.70068359375 0.55
2762 138.091659545898 4977.36181640625 0.5
2763 138.102569580078 10837.1796875 1.08
2764 144.558670043945 3019.34936523438 0.3
2765 147.076416015625 1005005 100
2766 147.112762451172 190010.625 18.91
2767 156.300552368164 3563.12890625 0.35
2768 158.09245300293 3216.63720703125 0.32
2769 171.076248168945 3413.69702148438 0.34
2770 177.550689697266 3003.36254882812 0.3
2771 183.11262512207 28672.052734375 2.85
2772 190.794464111328 3111.716796875 0.31
2773 194.081283569336 3054.80810546875 0.3
2774 200.048919677734 17289.095703125 1.72
2775 211.143585205078 4624.5439453125 0.46
2776 214.018432617188 2903.59130859375 0.29
2777 228.133575439453 33692.7421875 3.35
2778 229.118698120117 35895.65234375 3.57
2779 229.154357910156 6166.2578125 0.61
2780 246.05500793457 10908.7216796875 1.09
2781 246.14274597168 40747.77734375 4.05
2782 246.180313110352 44600.65625 4.44
2783 246.202621459961 5074.580078125 0.5
2784 262.875 3137.12841796875 0.31
2785
2786 RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:1 | adduct:NA
2787 MS$FOCUSED_ION: PRECURSOR_M/Z 247.128524780273
2788 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
2789 XCMS groupid (grpid): 241
2790 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2791 PK$NUM_PEAK: 30
2792 PK$PEAK: m/z int. rel.int.
2793 101.071533203125 4915.9921875 2.23
2794 102.055526733398 17999.03515625 8.16
2795 112.087356567383 18231.693359375 8.27
2796 113.090782165527 3811.66333007812 1.73
2797 118.086524963379 220550.984375 100
2798 129.103302001953 4632.9462890625 2.1
2799 130.050018310547 63388.43359375 28.74
2800 130.087036132812 11824.09375 5.36
2801 130.097747802734 67087.765625 30.42
2802 130.10612487793 9013.638671875 4.09
2803 130.88395690918 3057.10424804688 1.39
2804 131.053588867188 45934.31640625 20.83
2805 131.090026855469 14938.9189453125 6.77
2806 134.044509887695 25767.728515625 11.68
2807 138.091735839844 3246.8876953125 1.47
2808 146.360244750977 2722.07177734375 1.23
2809 147.076461791992 66293.1015625 30.06
2810 147.113372802734 7142.50048828125 3.24
2811 148.061431884766 6891.27197265625 3.12
2812 148.080047607422 61795.8515625 28.02
2813 148.116592407227 6220.20751953125 2.82
2814 160.0341796875 28294.21484375 12.83
2815 183.112808227539 76318.3125 34.6
2816 211.109375 4621.84033203125 2.1
2817 217.056274414062 12258.8408203125 5.56
2818 229.03205871582 3768.45849609375 1.71
2819 229.119094848633 17402.88671875 7.89
2820 247.04118347168 6746.8359375 3.06
2821 247.12890625 16844.4296875 7.64
2822 247.185424804688 4080.24975585938 1.85
2823
2824 RECORD_TITLE: MZ:247.1286 | RT:62.9 | grpid:241 | file:1 | adduct:NA
2825 MS$FOCUSED_ION: PRECURSOR_M/Z 247.128555297852
2826 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
2827 XCMS groupid (grpid): 241
2828 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2829 PK$NUM_PEAK: 15
2830 PK$PEAK: m/z int. rel.int.
2831 109.101608276367 2677.603515625 10.74
2832 112.037132263184 24922.798828125 100
2833 126.405822753906 2260.37182617188 9.07
2834 134.507843017578 2369.63403320312 9.51
2835 150.067886352539 2649.77758789062 10.63
2836 154.145935058594 2689.52221679688 10.79
2837 157.004974365234 2465.52807617188 9.89
2838 160.048294067383 3230.96533203125 12.96
2839 193.122848510742 13635.9755859375 54.71
2840 198.204879760742 2759.31298828125 11.07
2841 205.472229003906 2472.44360351562 9.92
2842 232.068283081055 2996.47729492188 12.02
2843 249.095306396484 18998.556640625 76.23
2844 249.184753417969 6276.87939453125 25.19
2845 253.000381469727 2692.25341796875 10.8
2846
2847 RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:1 | adduct:NA
2848 MS$FOCUSED_ION: PRECURSOR_M/Z 247.128494262695
2849 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
2850 XCMS groupid (grpid): 241
2851 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2852 PK$NUM_PEAK: 33
2853 PK$PEAK: m/z int. rel.int.
2854 100.039733886719 12922.361328125 3
2855 110.016410827637 4399.591796875 1.02
2856 110.023979187012 105860 24.6
2857 110.096382141113 3855.55981445312 0.9
2858 113.107551574707 78384.8984375 18.22
2859 115.050552368164 45442.77734375 10.56
2860 124.03173828125 3966.55126953125 0.92
2861 124.039169311523 29841.650390625 6.94
2862 126.055000305176 5601.46630859375 1.3
2863 127.050636291504 3003.63354492188 0.7
2864 132.101943969727 430244.25 100
2865 133.060958862305 27673.70703125 6.43
2866 134.064041137695 14767.8623046875 3.43
2867 138.091583251953 23510.8125 5.46
2868 141.102172851562 262265.71875 60.96
2869 142.086166381836 4546.0771484375 1.06
2870 143.117477416992 4414.91357421875 1.03
2871 144.121887207031 4809.23046875 1.12
2872 155.117782592773 18610.294921875 4.33
2873 156.101867675781 53450.71484375 12.42
2874 159.058746337891 3053.46411132812 0.71
2875 166.08625793457 186577.9375 43.37
2876 169.097915649414 14180.6708984375 3.3
2877 174.839401245117 3326.54638671875 0.77
2878 183.112579345703 46416.62890625 10.79
2879 184.096862792969 39137.8671875 9.1
2880 187.107604980469 101419.1953125 23.57
2881 201.123260498047 272059.1875 63.23
2882 211.071578979492 4047.69848632812 0.94
2883 212.091552734375 80220.359375 18.65
2884 229.118896484375 12313.20703125 2.86
2885 247.129196166992 18728.529296875 4.35
2886 247.165390014648 5324.00341796875 1.24
2887
2888 RECORD_TITLE: MZ:247.1286 | RT:63.1 | grpid:241 | file:2 | adduct:NA
2889 MS$FOCUSED_ION: PRECURSOR_M/Z 247.128570556641
2890 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
2891 XCMS groupid (grpid): 241
2892 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2893 PK$NUM_PEAK: 31
2894 PK$PEAK: m/z int. rel.int.
2895 102.055419921875 13477.2587890625 6.38
2896 112.087196350098 21468.986328125 10.16
2897 118.086456298828 211227.515625 100
2898 129.102722167969 4764.44580078125 2.26
2899 130.049957275391 69090.96875 32.71
2900 130.086669921875 13241.359375 6.27
2901 130.097686767578 65608.203125 31.06
2902 130.106018066406 8941.12890625 4.23
2903 131.053649902344 63589.81640625 30.1
2904 131.089904785156 10938.1142578125 5.18
2905 134.044998168945 20733.888671875 9.82
2906 138.092834472656 2852.19946289062 1.35
2907 147.076293945312 64659.62109375 30.61
2908 147.113296508789 17257.7421875 8.17
2909 148.060928344727 14010.34765625 6.63
2910 148.080200195312 71281.28125 33.75
2911 148.11637878418 15297.1376953125 7.24
2912 155.117889404297 3927.92236328125 1.86
2913 155.703384399414 2784.28930664062 1.32
2914 160.034820556641 24992.818359375 11.83
2915 164.929946899414 3443.31860351562 1.63
2916 169.674926757812 3342.94409179688 1.58
2917 183.112823486328 73128.03125 34.62
2918 217.056488037109 13811.8203125 6.54
2919 229.03271484375 4092.55541992188 1.94
2920 229.118270874023 17113.9921875 8.1
2921 239.218215942383 3813.77709960938 1.81
2922 247.043273925781 11689.3798828125 5.53
2923 247.066665649414 4645.0556640625 2.2
2924 247.128723144531 19147.109375 9.06
2925 247.185501098633 4294.36669921875 2.03
2926
2927 RECORD_TITLE: MZ:247.1284 | RT:63.1 | grpid:241 | file:2 | adduct:NA
2928 MS$FOCUSED_ION: PRECURSOR_M/Z 247.12841796875
2929 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
2930 XCMS groupid (grpid): 241
2931 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2932 PK$NUM_PEAK: 16
2933 PK$PEAK: m/z int. rel.int.
2934 109.10139465332 3096.30078125 17.6
2935 111.782005310059 2370.93627929688 13.48
2936 112.037254333496 16103.5498046875 91.54
2937 119.814743041992 2135.421875 12.14
2938 131.267974853516 2664.68774414062 15.15
2939 135.015426635742 2635.43310546875 14.98
2940 144.065002441406 2312.09887695312 13.14
2941 159.075958251953 2911.9580078125 16.55
2942 161.096008300781 6006.62109375 34.14
2943 176.302444458008 2841.53466796875 16.15
2944 178.059234619141 5622.9130859375 31.96
2945 193.122680664062 17592.4453125 100
2946 232.072952270508 2832.11767578125 16.1
2947 238.186141967773 2708.92797851562 15.4
2948 249.096389770508 13837.796875 78.66
2949 249.184692382812 3012.81860351562 17.13
2950
2951 RECORD_TITLE: MZ:247.1285 | RT:63.1 | grpid:241 | file:2 | adduct:NA
2952 MS$FOCUSED_ION: PRECURSOR_M/Z 247.128540039062
2953 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
2954 XCMS groupid (grpid): 241
2955 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2956 PK$NUM_PEAK: 34
2957 PK$PEAK: m/z int. rel.int.
2958 100.039810180664 16230.130859375 2.51
2959 100.129455566406 3088.31616210938 0.48
2960 109.224807739258 3134.384765625 0.48
2961 110.024040222168 172038.890625 26.57
2962 110.097229003906 3709.59545898438 0.57
2963 113.107681274414 139519.890625 21.54
2964 115.050537109375 42305.17578125 6.53
2965 115.075965881348 3120.34985351562 0.48
2966 124.039505004883 33093.234375 5.11
2967 124.112640380859 4744.0634765625 0.73
2968 127.050514221191 6785.62939453125 1.05
2969 132.102005004883 647576.625 100
2970 133.060791015625 20392.81640625 3.15
2971 134.064590454102 6011.63232421875 0.93
2972 138.091461181641 34649.21875 5.35
2973 141.10221862793 376578.21875 58.15
2974 142.086898803711 5985.953125 0.92
2975 155.117828369141 26456.58984375 4.09
2976 156.101928710938 77247.6171875 11.93
2977 157.060485839844 3439.94970703125 0.53
2978 159.059173583984 3302.8623046875 0.51
2979 166.08625793457 309187.65625 47.75
2980 169.097244262695 20175.3828125 3.12
2981 183.112716674805 75154.6640625 11.61
2982 184.09684753418 43417.96484375 6.7
2983 187.107696533203 151877.21875 23.45
2984 201.123336791992 386774.53125 59.73
2985 211.071746826172 4007.6142578125 0.62
2986 211.107727050781 3803.70727539062 0.59
2987 212.091644287109 137084.6875 21.17
2988 214.482971191406 3311.51025390625 0.51
2989 229.118530273438 14333.751953125 2.21
2990 247.128860473633 24032.13671875 3.71
2991 247.165985107422 4345.8564453125 0.67
2992
2993 RECORD_TITLE: MZ:249.0956 | RT:43.9 | grpid:246 | file:1 | adduct:NA
2994 MS$FOCUSED_ION: PRECURSOR_M/Z 249.095626831055
2995 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
2996 XCMS groupid (grpid): 246
2997 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
2998 PK$NUM_PEAK: 27
2999 PK$PEAK: m/z int. rel.int.
3000 100.417434692383 3012.53979492188 0.25
3001 110.071434020996 52747.71484375 4.38
3002 112.03719329834 1204596.875 100
3003 112.310897827148 3575.49780273438 0.3
3004 120.003074645996 4209.83837890625 0.35
3005 120.065299987793 4691.2216796875 0.39
3006 125.015129089355 3768.94604492188 0.31
3007 130.047882080078 4939.74560546875 0.41
3008 132.053253173828 159884.984375 13.27
3009 133.03694152832 28776.453125 2.39
3010 147.712509155273 3520.52807617188 0.29
3011 153.063125610352 8966.9013671875 0.74
3012 155.546905517578 4072.21923828125 0.34
3013 157.506332397461 3476.060546875 0.29
3014 160.048065185547 216563.09375 17.98
3015 173.02961730957 17807.7265625 1.48
3016 178.05859375 386586.875 32.09
3017 187.09553527832 13148.18359375 1.09
3018 191.040130615234 161698.859375 13.42
3019 191.058059692383 6976.28173828125 0.58
3020 191.076446533203 57719.375 4.79
3021 193.122222900391 8479.275390625 0.7
3022 201.073806762695 8188.94873046875 0.68
3023 203.09098815918 35861.9765625 2.98
3024 232.06901550293 202170.046875 16.78
3025 249.095581054688 864044.125 71.73
3026 256.981597900391 3960.87768554688 0.33
3027
3028 RECORD_TITLE: MZ:249.0956 | RT:44.1 | grpid:246 | file:2 | adduct:NA
3029 MS$FOCUSED_ION: PRECURSOR_M/Z 249.095642089844
3030 AC$CHROMATOGRAPHY: RETENTION_TIME 44.0806488
3031 XCMS groupid (grpid): 246
3032 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
3033 PK$NUM_PEAK: 24
3034 PK$PEAK: m/z int. rel.int.
3035 102.05534362793 5758.3828125 0.61
3036 110.071769714355 39500.23828125 4.2
3037 112.037246704102 940339.1875 100
3038 120.003524780273 6103.93701171875 0.65
3039 120.065902709961 10654.81640625 1.13
3040 130.049179077148 4996.4912109375 0.53
3041 132.053283691406 119280.65625 12.68
3042 133.037567138672 29320.185546875 3.12
3043 134.018768310547 11701.443359375 1.24
3044 153.063461303711 15509.638671875 1.65
3045 160.048049926758 171535.25 18.24
3046 173.029846191406 18237.09375 1.94
3047 177.075286865234 3303.73095703125 0.35
3048 178.058670043945 303257.25 32.25
3049 180.905288696289 3644.25463867188 0.39
3050 187.095825195312 6590.21435546875 0.7
3051 191.040252685547 270489.15625 28.77
3052 191.07649230957 83460.109375 8.88
3053 193.122436523438 4344.080078125 0.46
3054 196.547912597656 3137.29174804688 0.33
3055 201.074554443359 5955.5576171875 0.63
3056 203.089859008789 23535.162109375 2.5
3057 232.069076538086 151738.125 16.14
3058 249.095672607422 689680.875 73.34
3059
3060 RECORD_TITLE: MZ:253.1518 | RT:130.8 | grpid:254 | file:1 | adduct:NA
3061 MS$FOCUSED_ION: PRECURSOR_M/Z 253.151809692383
3062 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
3063 XCMS groupid (grpid): 254
3064 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
3065 PK$NUM_PEAK: 10
3066 PK$PEAK: m/z int. rel.int.
3067 107.091743469238 2954.37670898438 3.89
3068 110.071716308594 33523.06640625 44.11
3069 120.081520080566 3132.15551757812 4.12
3070 140.067886352539 33707.0078125 44.36
3071 141.054458618164 2880.50244140625 3.79
3072 154.083801269531 21151.53515625 27.83
3073 156.076873779297 3850.58935546875 5.07
3074 200.121810913086 2855.59790039062 3.76
3075 235.118896484375 4956.2041015625 6.52
3076 253.152420043945 75993.6953125 100
3077
3078 RECORD_TITLE: MZ:253.1517 | RT:131.1 | grpid:254 | file:2 | adduct:NA
3079 MS$FOCUSED_ION: PRECURSOR_M/Z 253.151733398438
3080 AC$CHROMATOGRAPHY: RETENTION_TIME 131.148558
3081 XCMS groupid (grpid): 254
3082 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
3083 PK$NUM_PEAK: 13
3084 PK$PEAK: m/z int. rel.int.
3085 107.339874267578 2320.88403320312 2.8
3086 110.071655273438 38185.00390625 46.14
3087 115.528038024902 2485.31811523438 3
3088 124.155448913574 2436.33129882812 2.94
3089 140.068161010742 36911.69921875 44.6
3090 153.270446777344 2888.85546875 3.49
3091 154.083755493164 21753.724609375 26.29
3092 157.152938842773 2905.64404296875 3.51
3093 169.125030517578 2750.21606445312 3.32
3094 193.291427612305 2772.30908203125 3.35
3095 212.793746948242 3007.59448242188 3.63
3096 235.118835449219 4806.6279296875 5.81
3097 253.152038574219 82753.3125 100
3098
3099 RECORD_TITLE: MZ:260.1601 | RT:64.4 | grpid:268 | file:1 | adduct:NA
3100 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422
3101 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
3102 XCMS groupid (grpid): 268
3103 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
3104 PK$NUM_PEAK: 26
3105 PK$PEAK: m/z int. rel.int.
3106 101.07137298584 280288.875 6.67
3107 101.107879638672 14493.677734375 0.34
3108 102.055473327637 40350.5546875 0.96
3109 119.675964355469 7883.43505859375 0.19
3110 129.066162109375 13079.0908203125 0.31
3111 129.102386474609 294917.53125 7.02
3112 130.049942016602 3864012.5 91.96
3113 130.086303710938 464072.625 11.04
3114 131.117935180664 74113.953125 1.76
3115 143.117980957031 38161.6953125 0.91
3116 147.076354980469 4201919 100
3117 147.112686157227 565772.5625 13.46
3118 148.060821533203 6235.46240234375 0.15
3119 161.09228515625 27004.091796875 0.64
3120 166.086303710938 9206.0458984375 0.22
3121 171.07633972168 26625.2421875 0.63
3122 171.112579345703 10242.2236328125 0.24
3123 178.009323120117 6111.0908203125 0.15
3124 197.128372192383 6746.4931640625 0.16
3125 208.096313476562 9383.1396484375 0.22
3126 225.12287902832 9742.6796875 0.23
3127 242.149032592773 7226.04052734375 0.17
3128 242.186050415039 9920.556640625 0.24
3129 243.13330078125 58166.73828125 1.38
3130 260.160217285156 158789.859375 3.78
3131 260.195007324219 65784.90625 1.57
3132
3133 RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:1 | adduct:NA
3134 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160003662109
3135 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
3136 XCMS groupid (grpid): 268
3137 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
3138 PK$NUM_PEAK: 24
3139 PK$PEAK: m/z int. rel.int.
3140 101.07137298584 224546.640625 8.01
3141 102.055267333984 29658.279296875 1.06
3142 112.051231384277 7085.35498046875 0.25
3143 114.091888427734 8279.0263671875 0.3
3144 114.110542297363 7814.45751953125 0.28
3145 129.102462768555 87336.734375 3.12
3146 130.04997253418 2701107.5 96.37
3147 130.086471557617 139307.140625 4.97
3148 131.118087768555 131697.203125 4.7
3149 143.117721557617 124180.6640625 4.43
3150 147.076385498047 2802757.75 100
3151 147.112548828125 145469.890625 5.19
3152 158.389617919922 7773.4794921875 0.28
3153 171.076889038086 8325.7744140625 0.3
3154 181.200134277344 7045.78857421875 0.25
3155 194.947174072266 7624.8994140625 0.27
3156 208.095809936523 13188.5107421875 0.47
3157 215.139511108398 10435.6884765625 0.37
3158 225.123046875 10780.173828125 0.38
3159 226.107299804688 35852.796875 1.28
3160 231.508926391602 8413.22265625 0.3
3161 243.133453369141 64434.46875 2.3
3162 260.160186767578 128216.2578125 4.57
3163 260.197235107422 14137.32421875 0.5
3164
3165 RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:1 | adduct:NA
3166 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160034179688
3167 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
3168 XCMS groupid (grpid): 268
3169 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
3170 PK$NUM_PEAK: 24
3171 PK$PEAK: m/z int. rel.int.
3172 101.071243286133 21230.083984375 5.44
3173 102.055603027344 3450.02783203125 0.88
3174 115.086975097656 46859.32421875 12
3175 118.086524963379 23143.521484375 5.93
3176 118.568099975586 3152.3857421875 0.81
3177 129.066696166992 3741.62866210938 0.96
3178 129.102340698242 32777.5 8.4
3179 130.049942016602 377746.46875 96.75
3180 130.086547851562 31525.72265625 8.07
3181 131.118072509766 23066.568359375 5.91
3182 132.102325439453 10983.666015625 2.81
3183 143.081283569336 21082.5859375 5.4
3184 143.117904663086 89486.7578125 22.92
3185 146.471817016602 3306.50903320312 0.85
3186 147.076324462891 390431.5625 100
3187 147.112655639648 35579.2109375 9.11
3188 157.133560180664 55436.7109375 14.2
3189 171.112564086914 14304.3427734375 3.66
3190 185.127960205078 21172.015625 5.42
3191 189.123489379883 16197.6220703125 4.15
3192 197.128952026367 11657.0009765625 2.99
3193 243.133834838867 14146.515625 3.62
3194 260.159088134766 20881.486328125 5.35
3195 260.196716308594 5354.4638671875 1.37
3196
3197 RECORD_TITLE: MZ:260.1601 | RT:64.4 | grpid:268 | file:1 | adduct:NA
3198 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422
3199 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
3200 XCMS groupid (grpid): 268
3201 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
3202 PK$NUM_PEAK: 38
3203 PK$PEAK: m/z int. rel.int.
3204 101.071380615234 133178.875 17.3
3205 101.107894897461 24495.18359375 3.18
3206 112.039588928223 4506.56640625 0.59
3207 112.076057434082 5004.548828125 0.65
3208 113.071029663086 5232.271484375 0.68
3209 115.086494445801 3500.18920898438 0.45
3210 126.05509185791 4907.42333984375 0.64
3211 128.082641601562 3512.9404296875 0.46
3212 129.056106567383 7475.19091796875 0.97
3213 129.065933227539 276732.9375 35.95
3214 129.102294921875 60504.08203125 7.86
3215 130.049957275391 26949.51171875 3.5
3216 130.08625793457 27750.23046875 3.61
3217 132.101928710938 370625.5625 48.15
3218 135.177505493164 3377.52880859375 0.44
3219 141.065948486328 8159.033203125 1.06
3220 143.11897277832 4787.7294921875 0.62
3221 147.076416015625 62682.89453125 8.14
3222 147.112609863281 38620.87890625 5.02
3223 152.106964111328 7154.951171875 0.93
3224 157.133438110352 79586.5703125 10.34
3225 169.133697509766 30159.82421875 3.92
3226 175.616348266602 3355.13818359375 0.44
3227 185.129165649414 23234.431640625 3.02
3228 185.142684936523 3643.89672851562 0.47
3229 196.144348144531 242406.390625 31.49
3230 197.128341674805 694670.625 90.26
3231 198.112731933594 15789.3916015625 2.05
3232 214.155380249023 12441.158203125 1.62
3233 224.791091918945 3053.37255859375 0.4
3234 225.123092651367 23662.498046875 3.07
3235 242.149688720703 769670.6875 100
3236 243.133697509766 162677.0625 21.14
3237 243.170104980469 35359.23046875 4.59
3238 257.604095458984 4091.0478515625 0.53
3239 260.1064453125 5038.6826171875 0.65
3240 260.196746826172 36750.984375 4.77
3241 284.158905029297 4032.54028320312 0.52
3242
3243 RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:1 | adduct:NA
3244 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160034179688
3245 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
3246 XCMS groupid (grpid): 268
3247 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
3248 PK$NUM_PEAK: 19
3249 PK$PEAK: m/z int. rel.int.
3250 101.071250915527 18589.9921875 17.74
3251 101.107902526855 4691.70458984375 4.48
3252 117.731323242188 2677.47290039062 2.56
3253 129.065887451172 32269.685546875 30.8
3254 129.102020263672 27557.943359375 26.3
3255 130.049911499023 4742.4462890625 4.53
3256 130.086471557617 4892.33154296875 4.67
3257 132.101867675781 51591.41796875 49.25
3258 147.076293945312 33524.60546875 32
3259 147.112808227539 15120.2451171875 14.43
3260 157.133422851562 54931.6953125 52.43
3261 185.128509521484 17955.962890625 17.14
3262 196.144332885742 28074.05859375 26.8
3263 197.128387451172 91723.1875 87.55
3264 242.149826049805 104763.1953125 100
3265 243.134033203125 18298.615234375 17.47
3266 243.169830322266 12057.4189453125 11.51
3267 254.267532348633 3362.4521484375 3.21
3268 260.196075439453 14846.7978515625 14.17
3269
3270 RECORD_TITLE: MZ:260.1601 | RT:64.4 | grpid:268 | file:1 | adduct:NA
3271 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160095214844
3272 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
3273 XCMS groupid (grpid): 268
3274 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
3275 PK$NUM_PEAK: 34
3276 PK$PEAK: m/z int. rel.int.
3277 101.07137298584 186066.078125 17.82
3278 101.107734680176 6916.6748046875 0.66
3279 111.05541229248 3971.5546875 0.38
3280 113.071220397949 23820.638671875 2.28
3281 120.375061035156 3358.67749023438 0.32
3282 126.055755615234 3003.1083984375 0.29
3283 129.066055297852 119070.0234375 11.41
3284 129.101837158203 23237.716796875 2.23
3285 129.405639648438 3114.65234375 0.3
3286 130.049850463867 14746.5341796875 1.41
3287 130.086563110352 4740.45068359375 0.45
3288 132.101959228516 758963.125 72.7
3289 141.065704345703 66827.3046875 6.4
3290 142.050109863281 6317.927734375 0.61
3291 147.06591796875 3365.11987304688 0.32
3292 147.075698852539 23133.81640625 2.22
3293 147.112731933594 15049.09375 1.44
3294 152.107147216797 19980.48828125 1.91
3295 155.081329345703 5665.822265625 0.54
3296 157.133239746094 31086.310546875 2.98
3297 185.128707885742 6831.24951171875 0.65
3298 196.126098632812 7020.875 0.67
3299 196.144393920898 224106.953125 21.47
3300 197.128387451172 661679.5 63.38
3301 198.112091064453 37769.45703125 3.62
3302 202.619400024414 3764.51123046875 0.36
3303 214.155349731445 6620.1611328125 0.63
3304 225.12321472168 45129.640625 4.32
3305 242.149719238281 1044009.75 100
3306 243.133697509766 283573.6875 27.16
3307 243.171524047852 14989.9306640625 1.44
3308 260.160430908203 7387.98095703125 0.71
3309 260.19677734375 15505.5068359375 1.49
3310 280.563995361328 3548.77075195312 0.34
3311
3312 RECORD_TITLE: MZ:260.1602 | RT:64.6 | grpid:268 | file:2 | adduct:NA
3313 MS$FOCUSED_ION: PRECURSOR_M/Z 260.16015625
3314 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
3315 XCMS groupid (grpid): 268
3316 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
3317 PK$NUM_PEAK: 27
3318 PK$PEAK: m/z int. rel.int.
3319 101.07137298584 78079.046875 7.39
3320 101.108123779297 4978.68017578125 0.47
3321 102.055351257324 6781.66162109375 0.64
3322 108.04483795166 4930.67626953125 0.47
3323 123.25439453125 3607.03344726562 0.34
3324 126.055252075195 5807.98095703125 0.55
3325 129.102340698242 111243.2109375 10.52
3326 130.04997253418 997116.125 94.34
3327 130.086273193359 167884.03125 15.88
3328 131.118057250977 18706.990234375 1.77
3329 143.109237670898 2796.21264648438 0.26
3330 143.117858886719 111415.046875 10.54
3331 147.076400756836 1056949.875 100
3332 147.11279296875 217695.78125 20.6
3333 157.096557617188 5848.45654296875 0.55
3334 161.091979980469 67158.9140625 6.35
3335 171.076461791992 5268.70166015625 0.5
3336 171.112945556641 37266.875 3.53
3337 173.092041015625 7533.43994140625 0.71
3338 186.686386108398 3445.04028320312 0.33
3339 215.138916015625 3614.59008789062 0.34
3340 233.687118530273 3253.4853515625 0.31
3341 241.755889892578 3325.24536132812 0.31
3342 243.1328125 14557.9892578125 1.38
3343 243.371932983398 3638.29248046875 0.34
3344 260.160797119141 29067.166015625 2.75
3345 260.195587158203 24704.6015625 2.34
3346
3347 RECORD_TITLE: MZ:260.1601 | RT:64.6 | grpid:268 | file:2 | adduct:NA
3348 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160125732422
3349 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
3350 XCMS groupid (grpid): 268
3351 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
3352 PK$NUM_PEAK: 26
3353 PK$PEAK: m/z int. rel.int.
3354 101.071365356445 273174.84375 5.97
3355 101.108093261719 12095.40625 0.26
3356 102.05549621582 42987.79296875 0.94
3357 114.091529846191 6941.03369140625 0.15
3358 129.102386474609 280601.75 6.14
3359 130.04997253418 4057672.25 88.73
3360 130.086303710938 442964.03125 9.69
3361 131.118087768555 118152.0234375 2.58
3362 143.117980957031 41353.57421875 0.9
3363 147.076416015625 4573041.5 100
3364 147.112731933594 538298.125 11.77
3365 152.067001342773 7151.61181640625 0.16
3366 161.092346191406 29531.5859375 0.65
3367 166.086578369141 11339.7890625 0.25
3368 171.076141357422 8045.1806640625 0.18
3369 171.112747192383 8939.115234375 0.2
3370 197.129119873047 15188.845703125 0.33
3371 208.096954345703 14873.140625 0.33
3372 225.121765136719 12162.9677734375 0.27
3373 225.160751342773 8003.52099609375 0.18
3374 226.107391357422 7962.37255859375 0.17
3375 242.185470581055 8664.158203125 0.19
3376 243.133361816406 71680.4296875 1.57
3377 249.004531860352 8383.3125 0.18
3378 260.160278320312 153376.6875 3.35
3379 260.196014404297 57948.74609375 1.27
3380
3381 RECORD_TITLE: MZ:260.1601 | RT:64.6 | grpid:268 | file:2 | adduct:NA
3382 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160064697266
3383 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
3384 XCMS groupid (grpid): 268
3385 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
3386 PK$NUM_PEAK: 23
3387 PK$PEAK: m/z int. rel.int.
3388 100.075759887695 4655.73388671875 0.33
3389 101.071403503418 99811.4140625 7
3390 102.055648803711 22510.1015625 1.58
3391 112.05061340332 7813.32373046875 0.55
3392 114.049842834473 4228.123046875 0.3
3393 115.087005615234 5314.89208984375 0.37
3394 117.218780517578 4574.49560546875 0.32
3395 126.055198669434 5737.7353515625 0.4
3396 129.102386474609 49068.80859375 3.44
3397 130.049987792969 1419006 99.57
3398 130.086410522461 64953.04296875 4.56
3399 131.117919921875 83925.2265625 5.89
3400 143.117950439453 174695.984375 12.26
3401 147.076400756836 1425149.125 100
3402 147.11279296875 69910.6953125 4.91
3403 171.076812744141 5204.146484375 0.37
3404 171.112518310547 22052.43359375 1.55
3405 189.122955322266 9138.876953125 0.64
3406 208.096389770508 18766.92578125 1.32
3407 226.106857299805 10009.373046875 0.7
3408 243.133804321289 43609.92578125 3.06
3409 260.160064697266 64525.95703125 4.53
3410 260.198547363281 14836.2451171875 1.04
3411
3412 RECORD_TITLE: MZ:260.1601 | RT:64.6 | grpid:268 | file:2 | adduct:NA
3413 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160064697266
3414 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
3415 XCMS groupid (grpid): 268
3416 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
3417 PK$NUM_PEAK: 23
3418 PK$PEAK: m/z int. rel.int.
3419 101.071304321289 23766.716796875 5.74
3420 115.086822509766 50466.89453125 12.19
3421 118.08674621582 22815.67578125 5.51
3422 129.067642211914 3240.80151367188 0.78
3423 129.102081298828 26455.953125 6.39
3424 130.049942016602 350858.28125 84.74
3425 130.086013793945 24525.548828125 5.92
3426 131.118103027344 15656.2802734375 3.78
3427 132.101745605469 5210.13525390625 1.26
3428 143.081634521484 15146.9599609375 3.66
3429 143.117736816406 102293.5859375 24.71
3430 147.076354980469 414016.6875 100
3431 147.112609863281 35867.48046875 8.66
3432 157.13346862793 70325.6953125 16.99
3433 171.112945556641 18013.8828125 4.35
3434 181.151321411133 2798.208984375 0.68
3435 185.128173828125 22186.44921875 5.36
3436 189.123397827148 14666.41015625 3.54
3437 197.128433227539 6525.52685546875 1.58
3438 242.148422241211 4731.291015625 1.14
3439 243.132232666016 5274.1142578125 1.27
3440 260.160064697266 14618.138671875 3.53
3441 260.19677734375 5998.279296875 1.45
3442
3443 RECORD_TITLE: MZ:260.16 | RT:64.6 | grpid:268 | file:2 | adduct:NA
3444 MS$FOCUSED_ION: PRECURSOR_M/Z 260.160034179688
3445 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
3446 XCMS groupid (grpid): 268
3447 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
3448 PK$NUM_PEAK: 25
3449 PK$PEAK: m/z int. rel.int.
3450 101.071464538574 61937.484375 13.05
3451 101.107734680176 20074.541015625 4.23
3452 129.065963745117 151079.796875 31.83
3453 129.102355957031 44955.78515625 9.47
3454 130.05029296875 16566.19921875 3.49
3455 130.086456298828 15828.408203125 3.34
3456 132.102005004883 199634.28125 42.07
3457 133.419723510742 2777.17724609375 0.59
3458 141.065948486328 4040.75415039062 0.85
3459 147.076400756836 36854.75 7.77
3460 147.112319946289 36430.6953125 7.68
3461 152.107162475586 5634.4580078125 1.19
3462 157.133514404297 51781.74609375 10.91
3463 169.133804321289 15625.53125 3.29
3464 176.835144042969 2922.1162109375 0.62
3465 183.653656005859 3135.40966796875 0.66
3466 185.129058837891 15618.130859375 3.29
3467 196.144287109375 145955.578125 30.75
3468 197.128387451172 402539.03125 84.82
3469 198.113662719727 5431.46435546875 1.14
3470 225.123336791992 13575.9990234375 2.86
3471 242.149765014648 474582.46875 100
3472 243.1337890625 92873.828125 19.57
3473 243.169296264648 28631.462890625 6.03
3474 260.1962890625 27617.501953125 5.82
3475
3476 RECORD_TITLE: MZ:260.16 | RT:64.6 | grpid:268 | file:2 | adduct:NA
3477 MS$FOCUSED_ION: PRECURSOR_M/Z 260.159973144531
3478 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
3479 XCMS groupid (grpid): 268
3480 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
3481 PK$NUM_PEAK: 21
3482 PK$PEAK: m/z int. rel.int.
3483 101.071571350098 19042.111328125 15.08
3484 101.107795715332 10821.4755859375 8.57
3485 113.813926696777 2932.15478515625 2.32
3486 129.066024780273 34543.13671875 27.36
3487 129.102310180664 22668.677734375 17.95
3488 130.050155639648 4975.9365234375 3.94
3489 130.086334228516 10617.220703125 8.41
3490 132.102096557617 53785.2109375 42.59
3491 147.076370239258 34652.6015625 27.44
3492 147.11247253418 20063.236328125 15.89
3493 157.133605957031 60700.27734375 48.07
3494 169.133392333984 3979.8818359375 3.15
3495 185.128845214844 21512.177734375 17.04
3496 196.144271850586 46914.84765625 37.15
3497 197.128356933594 115787.4375 91.7
3498 225.125122070312 2980.19384765625 2.36
3499 232.593536376953 3009.87670898438 2.38
3500 242.149765014648 126271.609375 100
3501 243.134399414062 21099.544921875 16.71
3502 243.170593261719 14233.880859375 11.27
3503 260.197143554688 17110.69921875 13.55
3504
3505 RECORD_TITLE: MZ:263.196 | RT:74.3 | grpid:278 | file:1 | adduct:NA
3506 MS$FOCUSED_ION: PRECURSOR_M/Z 263.196014404297
3507 AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424
3508 XCMS groupid (grpid): 278
3509 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
3510 PK$NUM_PEAK: 14
3511 PK$PEAK: m/z int. rel.int.
3512 104.229377746582 2670.97973632812 20.32
3513 125.071014404297 2436.50610351562 18.53
3514 126.956985473633 2508.49682617188 19.08
3515 132.101974487305 4779.98095703125 36.36
3516 142.271881103516 2367.89501953125 18.01
3517 143.180847167969 2537.232421875 19.3
3518 143.889801025391 2502.43676757812 19.03
3519 144.065383911133 4720.419921875 35.91
3520 147.819519042969 3093.35034179688 23.53
3521 157.270568847656 2616.5419921875 19.9
3522 162.076217651367 4974.1162109375 37.84
3523 181.096832275391 4266.16552734375 32.45
3524 199.108200073242 13146.6943359375 100
3525 215.066757202148 2878.05126953125 21.89
3526
3527 RECORD_TITLE: MZ:263.1961 | RT:74.5 | grpid:278 | file:2 | adduct:NA
3528 MS$FOCUSED_ION: PRECURSOR_M/Z 263.196075439453
3529 AC$CHROMATOGRAPHY: RETENTION_TIME 74.45592
3530 XCMS groupid (grpid): 278
3531 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
3532 PK$NUM_PEAK: 12
3533 PK$PEAK: m/z int. rel.int.
3534 102.054862976074 2515.89672851562 15.73
3535 107.425888061523 3018.11962890625 18.88
3536 115.45637512207 3103.68212890625 19.41
3537 125.070823669434 12441.646484375 77.81
3538 132.102188110352 11508.607421875 71.97
3539 144.065383911133 3684.8544921875 23.05
3540 153.460296630859 2812.95043945312 17.59
3541 162.076293945312 5988.267578125 37.45
3542 171.07600402832 5756.02001953125 36
3543 181.097198486328 4367.5654296875 27.31
3544 199.107574462891 15989.814453125 100
3545 263.089477539062 2743.9130859375 17.16
3546
3547 RECORD_TITLE: MZ:265.0696 | RT:46.2 | grpid:282 | file:1 | adduct:NA
3548 MS$FOCUSED_ION: PRECURSOR_M/Z 265.069580078125
3549 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
3550 XCMS groupid (grpid): 282
3551 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
3552 PK$NUM_PEAK: 23
3553 PK$PEAK: m/z int. rel.int.
3554 100.917625427246 6046.6025390625 8.42
3555 114.893188476562 23901.982421875 33.29
3556 120.00350189209 50695.48046875 70.6
3557 120.011451721191 4107.23486328125 5.72
3558 120.842704772949 2651.08349609375 3.69
3559 128.031997680664 10692.1181640625 14.89
3560 132.053787231445 2915.28295898438 4.06
3561 132.306900024414 2790.7412109375 3.89
3562 150.013809204102 3940.181640625 5.49
3563 159.014419555664 13139.130859375 18.3
3564 164.029174804688 12922.8828125 18
3565 168.126541137695 2528.20141601562 3.52
3566 177.024536132812 51960.16796875 72.36
3567 178.974594116211 3382.53393554688 4.71
3568 191.040161132812 40791.80078125 56.81
3569 191.076614379883 12475.3291015625 17.37
3570 203.040481567383 12859.3427734375 17.91
3571 207.014724731445 71808.90625 100
3572 207.033813476562 5442.322265625 7.58
3573 207.051803588867 15503.8115234375 21.59
3574 218.967727661133 12146.615234375 16.92
3575 221.051132202148 15837.3603515625 22.05
3576 265.072113037109 5118.56787109375 7.13
3577
3578 RECORD_TITLE: MZ:265.0697 | RT:46.3 | grpid:282 | file:2 | adduct:NA
3579 MS$FOCUSED_ION: PRECURSOR_M/Z 265.069671630859
3580 AC$CHROMATOGRAPHY: RETENTION_TIME 46.2952926
3581 XCMS groupid (grpid): 282
3582 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
3583 PK$NUM_PEAK: 20
3584 PK$PEAK: m/z int. rel.int.
3585 100.917533874512 5757.15771484375 7.77
3586 114.893119812012 28334.666015625 38.23
3587 116.069046020508 2184.07983398438 2.95
3588 120.003402709961 52203.078125 70.44
3589 128.031951904297 2988.5576171875 4.03
3590 143.819931030273 2752.82299804688 3.71
3591 159.01416015625 9665.548828125 13.04
3592 164.029495239258 17030.798828125 22.98
3593 177.024795532227 50298.484375 67.87
3594 178.974868774414 5489.63671875 7.41
3595 191.040267944336 45181.4609375 60.96
3596 191.076950073242 13012.71484375 17.56
3597 203.040756225586 11923.9248046875 16.09
3598 205.05598449707 3205.2880859375 4.32
3599 207.014450073242 74113.671875 100
3600 207.034149169922 6027.6435546875 8.13
3601 207.051879882812 13559.623046875 18.3
3602 218.968139648438 6251.12109375 8.43
3603 221.050872802734 15376.314453125 20.75
3604 265.073425292969 5123.87353515625 6.91
3605
3606 RECORD_TITLE: MZ:268.9983 | RT:42.4 | grpid:298 | file:1 | adduct:NA
3607 MS$FOCUSED_ION: PRECURSOR_M/Z 268.998260498047
3608 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
3609 XCMS groupid (grpid): 298
3610 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
3611 PK$NUM_PEAK: 16
3612 PK$PEAK: m/z int. rel.int.
3613 104.992698669434 3048620 100
3614 112.89591217041 40926.08984375 1.34
3615 123.003486633301 4431.7578125 0.15
3616 130.049285888672 3339.44555664062 0.11
3617 135.772277832031 3055.81420898438 0.1
3618 146.018997192383 27313.734375 0.9
3619 170.042434692383 11567.099609375 0.38
3620 176.162475585938 3204.0498046875 0.11
3621 176.406677246094 3311.90942382812 0.11
3622 176.992874145508 4265.4697265625 0.14
3623 186.912292480469 32750.466796875 1.07
3624 186.995330810547 97608.78125 3.2
3625 192.990859985352 3744.81689453125 0.12
3626 204.922805786133 30499.603515625 1
3627 269.039306640625 5043.013671875 0.17
3628 269.111785888672 15881.720703125 0.52
3629
3630 RECORD_TITLE: MZ:268.9983 | RT:42.6 | grpid:298 | file:2 | adduct:NA
3631 MS$FOCUSED_ION: PRECURSOR_M/Z 268.998291015625
3632 AC$CHROMATOGRAPHY: RETENTION_TIME 42.5736636
3633 XCMS groupid (grpid): 298
3634 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
3635 PK$NUM_PEAK: 19
3636 PK$PEAK: m/z int. rel.int.
3637 104.992706298828 1722148.25 100
3638 112.896064758301 66524.015625 3.86
3639 113.738670349121 3244.43115234375 0.19
3640 115.773323059082 2838.77758789062 0.16
3641 123.003311157227 3811.267578125 0.22
3642 146.019180297852 14343.2041015625 0.83
3643 148.2451171875 3183.01879882812 0.18
3644 154.949859619141 3207.18774414062 0.19
3645 170.042373657227 14541.6875 0.84
3646 176.992538452148 6518.30615234375 0.38
3647 186.91178894043 35832.26953125 2.08
3648 186.995223999023 44461.41796875 2.58
3649 192.99055480957 13631.8642578125 0.79
3650 204.922607421875 16718.0625 0.97
3651 252.058502197266 5009.93701171875 0.29
3652 269.085510253906 8565.349609375 0.5
3653 269.111450195312 15712.990234375 0.91
3654 273.454193115234 2715.39135742188 0.16
3655 276.519256591797 3091.81103515625 0.18
3656
3657 RECORD_TITLE: MZ:271.0771 | RT:43.2 | grpid:301 | file:1 | adduct:NA
3658 MS$FOCUSED_ION: PRECURSOR_M/Z 271.077117919922
3659 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
3660 XCMS groupid (grpid): 301
3661 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
3662 PK$NUM_PEAK: 12
3663 PK$PEAK: m/z int. rel.int.
3664 100.798370361328 2806.00366210938 6.63
3665 110.071617126465 42341.19921875 100
3666 111.075332641602 3045.94897460938 7.19
3667 156.077011108398 14964.3564453125 35.34
3668 158.032180786133 3290.30541992188 7.77
3669 163.617385864258 2439.03857421875 5.76
3670 169.657821655273 2572.78466796875 6.08
3671 198.061676025391 6039.43798828125 14.26
3672 219.839691162109 3130.17553710938 7.39
3673 253.066848754883 4060.8232421875 9.59
3674 253.091262817383 3481.53759765625 8.22
3675 271.077209472656 13609.072265625 32.14
3676
3677 RECORD_TITLE: MZ:271.0772 | RT:43.3 | grpid:301 | file:2 | adduct:NA
3678 MS$FOCUSED_ION: PRECURSOR_M/Z 271.077239990234
3679 AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116
3680 XCMS groupid (grpid): 301
3681 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
3682 PK$NUM_PEAK: 14
3683 PK$PEAK: m/z int. rel.int.
3684 110.071556091309 39801.6875 100
3685 111.075408935547 2643.5830078125 6.64
3686 117.264106750488 3449.95263671875 8.67
3687 135.01220703125 2765.78369140625 6.95
3688 136.086898803711 2483.94384765625 6.24
3689 156.076965332031 16494.17578125 41.44
3690 173.054168701172 2505.51416015625 6.29
3691 198.06184387207 4598.93310546875 11.55
3692 225.099304199219 2903.80541992188 7.3
3693 227.087280273438 3164.86669921875 7.95
3694 253.068557739258 3641.54418945312 9.15
3695 253.093139648438 4878.31689453125 12.26
3696 254.050476074219 4631.060546875 11.64
3697 271.078033447266 15260.291015625 38.34
3698
3699 RECORD_TITLE: MZ:272.1712 | RT:59.1 | grpid:303 | file:1 | adduct:NA
3700 MS$FOCUSED_ION: PRECURSOR_M/Z 272.171234130859
3701 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
3702 XCMS groupid (grpid): 303
3703 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
3704 PK$NUM_PEAK: 32
3705 PK$PEAK: m/z int. rel.int.
3706 100.07633972168 3624.96484375 0.64
3707 110.071624755859 6275.3115234375 1.11
3708 112.087265014648 175758.65625 30.99
3709 115.086738586426 20811.6875 3.67
3710 116.070915222168 304087.375 53.62
3711 125.071640014648 3976.06372070312 0.7
3712 128.070922851562 5499.0419921875 0.97
3713 130.097778320312 13411.0283203125 2.36
3714 138.055297851562 6954.76220703125 1.23
3715 140.081893920898 35304.9453125 6.22
3716 151.123229980469 12178.4716796875 2.15
3717 157.108322143555 67676.390625 11.93
3718 158.092529296875 76122.3046875 13.42
3719 168.990570068359 5556.48046875 0.98
3720 172.952041625977 5756.025390625 1.01
3721 172.985656738281 6526.55126953125 1.15
3722 175.118927001953 318458 56.15
3723 181.985992431641 17521.47265625 3.09
3724 192.113143920898 12812.8310546875 2.26
3725 194.129241943359 4256.27783203125 0.75
3726 195.113082885742 63606.453125 11.21
3727 196.081298828125 3017.048828125 0.53
3728 196.096252441406 22935.0234375 4.04
3729 199.995834350586 3417.10375976562 0.6
3730 212.139129638672 3249.7724609375 0.57
3731 213.123245239258 167619.078125 29.55
3732 213.143768310547 5725.1005859375 1.01
3733 237.134216308594 3826.31689453125 0.67
3734 238.11897277832 25840.982421875 4.56
3735 254.161376953125 56754.59765625 10.01
3736 255.14501953125 149334.96875 26.33
3737 272.171447753906 567159.9375 100
3738
3739 RECORD_TITLE: MZ:272.1712 | RT:59.1 | grpid:303 | file:1 | adduct:NA
3740 MS$FOCUSED_ION: PRECURSOR_M/Z 272.171203613281
3741 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
3742 XCMS groupid (grpid): 303
3743 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
3744 PK$NUM_PEAK: 34
3745 PK$PEAK: m/z int. rel.int.
3746 100.076034545898 19949.189453125 2.17
3747 112.087242126465 329485.15625 35.8
3748 113.071655273438 4598.30322265625 0.5
3749 114.05598449707 3411.90991210938 0.37
3750 114.103385925293 3633.01293945312 0.39
3751 115.086898803711 33303.1328125 3.62
3752 116.070877075195 507324.21875 55.12
3753 127.050193786621 6445.1923828125 0.7
3754 128.070724487305 7702.47216796875 0.84
3755 130.097549438477 21197.5234375 2.3
3756 140.08171081543 49894.98046875 5.42
3757 141.258346557617 3243.73388671875 0.35
3758 144.065307617188 4190.72900390625 0.46
3759 151.123031616211 17538.5546875 1.91
3760 154.034561157227 3980.0673828125 0.43
3761 157.108322143555 116164.6953125 12.62
3762 158.092330932617 116809.53125 12.69
3763 167.118408203125 5790.71630859375 0.63
3764 173.092254638672 4668.1748046875 0.51
3765 175.118896484375 520665.75 56.57
3766 181.985855102539 15454.2802734375 1.68
3767 192.113082885742 19024.90625 2.07
3768 194.128997802734 29506.46875 3.21
3769 195.11296081543 112700.2421875 12.24
3770 196.09651184082 45396.34765625 4.93
3771 209.139068603516 5848.64697265625 0.64
3772 212.139724731445 4401.76123046875 0.48
3773 213.123275756836 305202.9375 33.16
3774 226.11799621582 8838.80078125 0.96
3775 237.13410949707 6041.72412109375 0.66
3776 238.117752075195 52792.4453125 5.74
3777 254.160827636719 98623.3671875 10.71
3778 255.14485168457 256106.625 27.82
3779 272.171356201172 920466.25 100
3780
3781 RECORD_TITLE: MZ:272.1713 | RT:58.5 | grpid:303 | file:2 | adduct:NA
3782 MS$FOCUSED_ION: PRECURSOR_M/Z 272.171264648438
3783 AC$CHROMATOGRAPHY: RETENTION_TIME 58.478901
3784 XCMS groupid (grpid): 303
3785 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
3786 PK$NUM_PEAK: 34
3787 PK$PEAK: m/z int. rel.int.
3788 100.076301574707 12496.2763671875 2.84
3789 110.071594238281 5312.72412109375 1.21
3790 112.087257385254 152846.46875 34.69
3791 115.086975097656 22548.0546875 5.12
3792 116.070877075195 247863.4375 56.26
3793 123.485488891602 3156.89135742188 0.72
3794 130.09765625 12298.248046875 2.79
3795 130.525375366211 2623.5224609375 0.6
3796 134.102203369141 2664.96557617188 0.6
3797 138.054794311523 6436.328125 1.46
3798 140.081756591797 30080.09765625 6.83
3799 151.123260498047 14185.83984375 3.22
3800 157.108459472656 57874.73046875 13.14
3801 158.092315673828 64098.03125 14.55
3802 168.10139465332 3220.1953125 0.73
3803 168.990631103516 13845.9501953125 3.14
3804 172.985427856445 7066.3515625 1.6
3805 175.118957519531 270028.03125 61.29
3806 176.587432861328 2728.27294921875 0.62
3807 181.986038208008 22713.583984375 5.16
3808 192.113357543945 5927.8525390625 1.35
3809 194.129089355469 5476.8466796875 1.24
3810 195.112716674805 56682.96875 12.87
3811 196.096603393555 16365.4228515625 3.71
3812 199.996536254883 4580.322265625 1.04
3813 213.123229980469 137082.34375 31.11
3814 213.143600463867 4656.78369140625 1.06
3815 223.013259887695 3245.58422851562 0.74
3816 226.118911743164 5308.62109375 1.2
3817 232.815322875977 2904.64306640625 0.66
3818 238.118347167969 22576.728515625 5.12
3819 254.160858154297 54065.60546875 12.27
3820 255.145080566406 131171.484375 29.77
3821 272.171447753906 440583.8125 100
3822
3823 RECORD_TITLE: MZ:272.1712 | RT:58.5 | grpid:303 | file:2 | adduct:NA
3824 MS$FOCUSED_ION: PRECURSOR_M/Z 272.171234130859
3825 AC$CHROMATOGRAPHY: RETENTION_TIME 58.478901
3826 XCMS groupid (grpid): 303
3827 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
3828 PK$NUM_PEAK: 35
3829 PK$PEAK: m/z int. rel.int.
3830 100.076278686523 18250.01171875 2.04
3831 110.023941040039 4066.50732421875 0.45
3832 112.087242126465 324019.03125 36.24
3833 115.086524963379 41846.90234375 4.68
3834 116.07088470459 462302.96875 51.71
3835 125.071365356445 8344.171875 0.93
3836 127.05054473877 6366.69580078125 0.71
3837 128.070617675781 5714.35791015625 0.64
3838 129.674026489258 3974.34008789062 0.44
3839 130.050064086914 8027.97314453125 0.9
3840 130.097732543945 17174.51953125 1.92
3841 140.08171081543 40003.15625 4.47
3842 151.122909545898 17529.361328125 1.96
3843 157.108337402344 115884.90625 12.96
3844 158.092483520508 122361.421875 13.69
3845 167.118255615234 6129.56298828125 0.69
3846 175.118927001953 493274.59375 55.17
3847 181.986572265625 4157.38818359375 0.47
3848 182.080230712891 3442.48120117188 0.39
3849 185.103530883789 4269.2392578125 0.48
3850 192.112457275391 8776.1298828125 0.98
3851 194.128646850586 20466.5078125 2.29
3852 195.113037109375 99558.7109375 11.14
3853 196.096343994141 38243.72265625 4.28
3854 209.092132568359 3605.17626953125 0.4
3855 209.139144897461 4868.466796875 0.54
3856 212.139236450195 6368.39599609375 0.71
3857 213.123306274414 285096.875 31.89
3858 226.118835449219 9073.8974609375 1.01
3859 238.117828369141 50502.14453125 5.65
3860 254.160919189453 95590.828125 10.69
3861 255.11735534668 6694.04296875 0.75
3862 255.122634887695 4730.10205078125 0.53
3863 255.144790649414 253964.265625 28.41
3864 272.171417236328 894020.5625 100
3865
3866 RECORD_TITLE: MZ:274.1756 | RT:93.5 | grpid:306 | file:1 | adduct:NA
3867 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175598144531
3868 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
3869 XCMS groupid (grpid): 306
3870 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
3871 PK$NUM_PEAK: 6
3872 PK$PEAK: m/z int. rel.int.
3873 101.068878173828 3083.6005859375 1.26
3874 115.086715698242 3843.61743164062 1.57
3875 157.133575439453 244224.890625 100
3876 161.092071533203 185869.75 76.11
3877 161.105804443359 4702.1435546875 1.93
3878 185.128646850586 95068.3203125 38.93
3879
3880 RECORD_TITLE: MZ:274.1758 | RT:93.5 | grpid:306 | file:1 | adduct:NA
3881 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175750732422
3882 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
3883 XCMS groupid (grpid): 306
3884 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
3885 PK$NUM_PEAK: 13
3886 PK$PEAK: m/z int. rel.int.
3887 111.12141418457 2919.10546875 3.48
3888 118.139419555664 2762.68212890625 3.29
3889 152.241439819336 2889.55200195312 3.44
3890 157.133407592773 43877.9140625 52.24
3891 161.092407226562 20549.56640625 24.46
3892 171.149154663086 83996.7734375 100
3893 171.16291809082 5722.12744140625 6.81
3894 175.107849121094 28270.609375 33.66
3895 185.128463745117 11578.7451171875 13.78
3896 199.144088745117 10817.66796875 12.88
3897 203.91975402832 2890.12939453125 3.44
3898 213.804061889648 2904.75952148438 3.46
3899 293.943817138672 3003.84594726562 3.58
3900
3901 RECORD_TITLE: MZ:274.1757 | RT:93.7 | grpid:306 | file:2 | adduct:NA
3902 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175689697266
3903 AC$CHROMATOGRAPHY: RETENTION_TIME 93.704046
3904 XCMS groupid (grpid): 306
3905 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
3906 PK$NUM_PEAK: 9
3907 PK$PEAK: m/z int. rel.int.
3908 115.086883544922 4926.205078125 1.98
3909 134.339370727539 3014.974609375 1.21
3910 157.133544921875 248792.71875 100
3911 161.092025756836 181333.03125 72.89
3912 171.149322509766 4819.44921875 1.94
3913 185.128479003906 103656.1328125 41.66
3914 185.144317626953 3739.43701171875 1.5
3915 240.998413085938 3096.86401367188 1.24
3916 244.528472900391 3161.3740234375 1.27
3917
3918 RECORD_TITLE: MZ:274.1758 | RT:93.7 | grpid:306 | file:2 | adduct:NA
3919 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175811767578
3920 AC$CHROMATOGRAPHY: RETENTION_TIME 93.704046
3921 XCMS groupid (grpid): 306
3922 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
3923 PK$NUM_PEAK: 8
3924 PK$PEAK: m/z int. rel.int.
3925 107.794586181641 2516.4248046875 3.03
3926 157.133987426758 35312.12890625 42.52
3927 161.092620849609 22569.705078125 27.18
3928 171.149185180664 83047.671875 100
3929 171.217880249023 2739.57739257812 3.3
3930 175.107727050781 28410.375 34.21
3931 185.129318237305 11420.4775390625 13.75
3932 199.144180297852 6829.45703125 8.22
3933
3934 RECORD_TITLE: MZ:277.1027 | RT:34 | grpid:311 | file:1 | adduct:NA
3935 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102722167969
3936 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
3937 XCMS groupid (grpid): 311
3938 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
3939 PK$NUM_PEAK: 11
3940 PK$PEAK: m/z int. rel.int.
3941 102.055252075195 19285.34375 57.12
3942 103.058700561523 11779.50390625 34.89
3943 121.485000610352 2537.43798828125 7.52
3944 130.049957275391 33762.67578125 100
3945 131.053573608398 31767.23828125 94.09
3946 135.140594482422 2774.06518554688 8.22
3947 142.942428588867 2860.3330078125 8.47
3948 148.060012817383 26213.484375 77.64
3949 149.06379699707 17484.365234375 51.79
3950 242.084671020508 14739.18359375 43.66
3951 260.095520019531 9966.8857421875 29.52
3952
3953 RECORD_TITLE: MZ:277.1027 | RT:35 | grpid:311 | file:2 | adduct:NA
3954 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102691650391
3955 AC$CHROMATOGRAPHY: RETENTION_TIME 34.9703976
3956 XCMS groupid (grpid): 311
3957 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
3958 PK$NUM_PEAK: 14
3959 PK$PEAK: m/z int. rel.int.
3960 101.117088317871 2863.08325195312 3.5
3961 102.055404663086 50160.4453125 61.35
3962 130.049987792969 81759.015625 100
3963 137.712448120117 2819.294921875 3.45
3964 145.24836730957 2623.4052734375 3.21
3965 148.060333251953 60141.9609375 73.56
3966 168.065719604492 10804.6103515625 13.22
3967 187.943496704102 2877.6943359375 3.52
3968 195.076248168945 5258.607421875 6.43
3969 214.070541381836 3659.35961914062 4.48
3970 241.082122802734 18428.041015625 22.54
3971 259.091766357422 11490.0615234375 14.05
3972 260.077758789062 3573.9892578125 4.37
3973 296.483093261719 2672.47143554688 3.27
3974
3975 RECORD_TITLE: MZ:277.1027 | RT:35 | grpid:311 | file:2 | adduct:NA
3976 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102661132812
3977 AC$CHROMATOGRAPHY: RETENTION_TIME 34.9703976
3978 XCMS groupid (grpid): 311
3979 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
3980 PK$NUM_PEAK: 23
3981 PK$PEAK: m/z int. rel.int.
3982 102.055404663086 72120.984375 65.76
3983 103.05867767334 48864.07421875 44.55
3984 111.366973876953 2833.31323242188 2.58
3985 130.050003051758 109676.109375 100
3986 131.05354309082 100056.453125 91.23
3987 148.060394287109 86676.734375 79.03
3988 149.064056396484 78624.0078125 71.69
3989 168.065765380859 5124.88134765625 4.67
3990 168.085021972656 3935.74194335938 3.59
3991 169.069152832031 19103.474609375 17.42
3992 171.077941894531 3176.71948242188 2.9
3993 196.0625 2881.5732421875 2.63
3994 196.079696655273 10778.5263671875 9.83
3995 197.063247680664 10964.5751953125 10
3996 200.51123046875 2897.78002929688 2.64
3997 214.089920043945 3769.673828125 3.44
3998 215.074676513672 16016.048828125 14.6
3999 216.662963867188 3348.08642578125 3.05
4000 242.08576965332 19153.349609375 17.46
4001 243.068954467773 3263.1953125 2.98
4002 260.096435546875 13470.7333984375 12.28
4003 261.079376220703 10932.662109375 9.97
4004 278.105987548828 5054.4541015625 4.61
4005
4006 RECORD_TITLE: MZ:279.1005 | RT:63.7 | grpid:313 | file:1 | adduct:NA
4007 MS$FOCUSED_ION: PRECURSOR_M/Z 279.100494384766
4008 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916
4009 XCMS groupid (grpid): 313
4010 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
4011 PK$NUM_PEAK: 27
4012 PK$PEAK: m/z int. rel.int.
4013 102.055374145508 99060.15625 12.22
4014 104.053268432617 810346.25 100
4015 105.037216186523 4860.92724609375 0.6
4016 105.119819641113 3536.46728515625 0.44
4017 121.028755187988 4230.94873046875 0.52
4018 122.060264587402 48331.40625 5.96
4019 130.049957275391 166260.296875 20.52
4020 130.059768676758 5725.16845703125 0.71
4021 131.016021728516 21972.888671875 2.71
4022 133.031845092773 643111.375 79.36
4023 136.075653076172 6655.1328125 0.82
4024 138.59294128418 3106.81518554688 0.38
4025 140.033798217773 4807.77783203125 0.59
4026 140.070190429688 5408.396484375 0.67
4027 142.049545288086 3321.40600585938 0.41
4028 147.306976318359 3170.48095703125 0.39
4029 149.023406982422 131090.984375 16.18
4030 150.058334350586 539588 66.59
4031 153.8173828125 2858.638671875 0.35
4032 167.081314086914 15029.8408203125 1.85
4033 168.065551757812 121723.78125 15.02
4034 170.062957763672 31012.787109375 3.83
4035 185.091812133789 4823.31982421875 0.6
4036 186.126800537109 3235.509765625 0.4
4037 216.06852722168 75573.1875 9.33
4038 262.074645996094 45437.76171875 5.61
4039 279.099304199219 7316.77685546875 0.9
4040
4041 RECORD_TITLE: MZ:280.0488 | RT:70.5 | grpid:315 | file:1 | adduct:NA
4042 MS$FOCUSED_ION: PRECURSOR_M/Z 280.048767089844
4043 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
4044 XCMS groupid (grpid): 315
4045 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
4046 PK$NUM_PEAK: 39
4047 PK$PEAK: m/z int. rel.int.
4048 116.985786437988 33421.9296875 31
4049 120.081001281738 11129.6591796875 10.32
4050 123.669364929199 2818.08227539062 2.61
4051 124.297996520996 2718.25439453125 2.52
4052 134.996856689453 30773.3515625 28.54
4053 135.777297973633 2776.31372070312 2.58
4054 140.002090454102 4177.95703125 3.88
4055 149.023239135742 11645.5498046875 10.8
4056 150.026840209961 13410.5322265625 12.44
4057 153.0068359375 5393.45361328125 5
4058 158.012222290039 11300.4365234375 10.48
4059 165.993804931641 5124.900390625 4.75
4060 169.017227172852 4493.04736328125 4.17
4061 183.03303527832 6156.767578125 5.71
4062 183.074356079102 4537.5751953125 4.21
4063 184.004486083984 34825.13671875 32.3
4064 187.02799987793 13832.9482421875 12.83
4065 192.031799316406 21062.65234375 19.54
4066 194.048919677734 15237.623046875 14.13
4067 199.027694702148 2852.01000976562 2.65
4068 201.043640136719 6691.6064453125 6.21
4069 202.015228271484 6205.7841796875 5.76
4070 206.01252746582 5024.869140625 4.66
4071 207.019683837891 5718.814453125 5.3
4072 210.043426513672 21038.609375 19.51
4073 212.058792114258 23444.162109375 21.74
4074 216.12255859375 3983.77563476562 3.7
4075 224.022918701172 27374.416015625 25.39
4076 226.31071472168 2903.41137695312 2.69
4077 232.589385986328 3353.01708984375 3.11
4078 235.027587890625 11870.7802734375 11.01
4079 235.075180053711 4295.79638671875 3.98
4080 238.038330078125 64149.9453125 59.5
4081 242.033279418945 13365.6953125 12.4
4082 256.048919677734 107814.1484375 100
4083 257.906707763672 2842.23803710938 2.64
4084 261.055084228516 24014.6796875 22.27
4085 279.065277099609 18450.875 17.11
4086 280.126678466797 4697.37060546875 4.36
4087
4088 RECORD_TITLE: MZ:280.0488 | RT:70.6 | grpid:315 | file:2 | adduct:NA
4089 MS$FOCUSED_ION: PRECURSOR_M/Z 280.048767089844
4090 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
4091 XCMS groupid (grpid): 315
4092 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
4093 PK$NUM_PEAK: 55
4094 PK$PEAK: m/z int. rel.int.
4095 116.986145019531 90175.0546875 39.39
4096 122.500762939453 2979.67431640625 1.3
4097 126.041282653809 2491.48876953125 1.09
4098 134.996520996094 69683.921875 30.44
4099 135.49528503418 2877.74267578125 1.26
4100 136.076446533203 2825.89599609375 1.23
4101 140.002105712891 17324.423828125 7.57
4102 149.023315429688 6188.7568359375 2.7
4103 150.026840209961 14024.232421875 6.13
4104 153.00715637207 5269.6083984375 2.3
4105 158.012557983398 26838.8359375 11.72
4106 165.993453979492 21357.70703125 9.33
4107 169.017684936523 22446.642578125 9.8
4108 176.023086547852 3675.767578125 1.61
4109 181.017181396484 10685.3251953125 4.67
4110 183.033020019531 17021.66015625 7.43
4111 183.073638916016 4145.4111328125 1.81
4112 184.004364013672 93690.78125 40.92
4113 187.028121948242 27162.12109375 11.86
4114 189.010116577148 3022.36352539062 1.32
4115 192.032958984375 60132.24609375 26.26
4116 194.048858642578 45500.17578125 19.87
4117 196.004333496094 4326.826171875 1.89
4118 197.012634277344 5415.9453125 2.37
4119 199.027328491211 3211.62231445312 1.4
4120 201.04377746582 27710.078125 12.1
4121 202.015289306641 23209.02734375 10.14
4122 206.01237487793 16058.1005859375 7.01
4123 207.020263671875 28911.111328125 12.63
4124 208.028656005859 6188.95556640625 2.7
4125 209.879653930664 2802.0390625 1.22
4126 210.043792724609 56488.05859375 24.67
4127 212.058700561523 40054.265625 17.49
4128 214.049499511719 3524.46118164062 1.54
4129 220.028350830078 27485.8828125 12.01
4130 224.023071289062 51054.2734375 22.3
4131 225.031646728516 4745.40576171875 2.07
4132 233.060745239258 14478.4443359375 6.32
4133 235.028106689453 23754.62109375 10.38
4134 235.074905395508 17054.966796875 7.45
4135 238.038360595703 160082.4375 69.92
4136 242.033233642578 39547.27734375 17.27
4137 247.039764404297 10463.0517578125 4.57
4138 252.053573608398 3761.64624023438 1.64
4139 253.038848876953 11243.70703125 4.91
4140 256.048950195312 228947.234375 100
4141 258.058746337891 2875.9072265625 1.26
4142 260.416839599609 3550.6279296875 1.55
4143 261.054290771484 76607.53125 33.46
4144 274.060211181641 10396.4326171875 4.54
4145 279.064910888672 59201.4765625 25.86
4146 279.905609130859 3107.13793945312 1.36
4147 280.049163818359 13564.6298828125 5.92
4148 280.126281738281 3274.9765625 1.43
4149 302.081359863281 12904.4560546875 5.64
4150
4151 RECORD_TITLE: MZ:281.1524 | RT:75 | grpid:320 | file:1 | adduct:NA
4152 MS$FOCUSED_ION: PRECURSOR_M/Z 281.152435302734
4153 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038
4154 XCMS groupid (grpid): 320
4155 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
4156 PK$NUM_PEAK: 8
4157 PK$PEAK: m/z int. rel.int.
4158 101.264610290527 2750.7802734375 0.33
4159 103.05460357666 25212.22265625 3.05
4160 120.081024169922 825684.1875 100
4161 134.044647216797 5622.82958984375 0.68
4162 143.130569458008 2861.20629882812 0.35
4163 157.364059448242 2556.23803710938 0.31
4164 196.631576538086 2650.54321289062 0.32
4165 239.329803466797 2676.6943359375 0.32
4166
4167 RECORD_TITLE: MZ:281.1525 | RT:75.2 | grpid:320 | file:2 | adduct:NA
4168 MS$FOCUSED_ION: PRECURSOR_M/Z 281.152526855469
4169 AC$CHROMATOGRAPHY: RETENTION_TIME 75.21942
4170 XCMS groupid (grpid): 320
4171 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
4172 PK$NUM_PEAK: 10
4173 PK$PEAK: m/z int. rel.int.
4174 103.054763793945 34028.828125 3.95
4175 119.951507568359 2629.16333007812 0.31
4176 120.081024169922 861520.9375 100
4177 134.045181274414 4133.95068359375 0.48
4178 150.797470092773 2805.65991210938 0.33
4179 153.656585693359 2774.79541015625 0.32
4180 153.720336914062 3543.21435546875 0.41
4181 189.584426879883 3025.72802734375 0.35
4182 221.813919067383 2534.84301757812 0.29
4183 267.996520996094 2868.07666015625 0.33
4184
4185 RECORD_TITLE: MZ:285.0824 | RT:83.4 | grpid:329 | file:1 | adduct:NA
4186 MS$FOCUSED_ION: PRECURSOR_M/Z 285.082427978516
4187 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
4188 XCMS groupid (grpid): 329
4189 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
4190 PK$NUM_PEAK: 14
4191 PK$PEAK: m/z int. rel.int.
4192 103.039367675781 34832.5 1.31
4193 110.035171508789 114180.3125 4.3
4194 110.071548461914 6402.4853515625 0.24
4195 115.039337158203 143172.0625 5.39
4196 115.047416687012 6747.39404296875 0.25
4197 116.07063293457 4897.9365234375 0.18
4198 128.045608520508 31904.515625 1.2
4199 133.0107421875 3597.33544921875 0.14
4200 133.049575805664 164647.703125 6.2
4201 136.014129638672 190198.140625 7.16
4202 142.105499267578 4813.17431640625 0.18
4203 153.040679931641 2656807.5 100
4204 154.024673461914 285199.78125 10.73
4205 154.037857055664 4174.63427734375 0.16
4206
4207 RECORD_TITLE: MZ:285.0825 | RT:83.6 | grpid:329 | file:2 | adduct:NA
4208 MS$FOCUSED_ION: PRECURSOR_M/Z 285.082458496094
4209 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
4210 XCMS groupid (grpid): 329
4211 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
4212 PK$NUM_PEAK: 11
4213 PK$PEAK: m/z int. rel.int.
4214 103.039260864258 28734.193359375 1.33
4215 110.035217285156 91303.421875 4.22
4216 110.071723937988 13147.5751953125 0.61
4217 115.039222717285 115791.296875 5.35
4218 128.045837402344 25904.94140625 1.2
4219 133.049606323242 146196.078125 6.76
4220 136.014099121094 173105.734375 8
4221 141.1025390625 4594.5947265625 0.21
4222 153.040664672852 2162515.5 100
4223 154.024627685547 236670.3125 10.94
4224 154.037643432617 3128.84204101562 0.14
4225
4226 RECORD_TITLE: MZ:285.0825 | RT:83.6 | grpid:329 | file:2 | adduct:NA
4227 MS$FOCUSED_ION: PRECURSOR_M/Z 285.08251953125
4228 AC$CHROMATOGRAPHY: RETENTION_TIME 83.64567
4229 XCMS groupid (grpid): 329
4230 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
4231 PK$NUM_PEAK: 14
4232 PK$PEAK: m/z int. rel.int.
4233 102.877166748047 11391.2080078125 0.29
4234 103.039733886719 70818.046875 1.77
4235 108.379875183105 10036.453125 0.25
4236 110.035354614258 195952.484375 4.91
4237 115.039245605469 235067.4375 5.89
4238 128.045989990234 15684.4697265625 0.39
4239 133.049682617188 278702.75 6.98
4240 136.014266967773 390351.4375 9.78
4241 153.040725708008 3993260.75 100
4242 154.024703979492 390008.625 9.77
4243 169.74462890625 11478.4873046875 0.29
4244 276.099914550781 12241.7314453125 0.31
4245 283.922821044922 10031.16015625 0.25
4246 301.9716796875 10684.52734375 0.27
4247
4248 RECORD_TITLE: MZ:287.0512 | RT:43.2 | grpid:332 | file:1 | adduct:NA
4249 MS$FOCUSED_ION: PRECURSOR_M/Z 287.051239013672
4250 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
4251 XCMS groupid (grpid): 332
4252 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
4253 PK$NUM_PEAK: 12
4254 PK$PEAK: m/z int. rel.int.
4255 111.116577148438 2635.97485351562 3.74
4256 113.805793762207 2529.7333984375 3.59
4257 127.086990356445 3527.62426757812 5
4258 160.03483581543 3110.06176757812 4.41
4259 176.903930664062 2737.58935546875 3.88
4260 194.251007080078 2985.20288085938 4.23
4261 200.040542602539 2946.06127929688 4.18
4262 214.034713745117 5480.310546875 7.77
4263 230.111846923828 3778.5263671875 5.36
4264 269.040222167969 2981.3544921875 4.23
4265 287.050201416016 70541.3828125 100
4266 304.021636962891 2973.06982421875 4.21
4267
4268 RECORD_TITLE: MZ:292.1975 | RT:44.8 | grpid:346 | file:2 | adduct:NA
4269 MS$FOCUSED_ION: PRECURSOR_M/Z 292.197509765625
4270 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376
4271 XCMS groupid (grpid): 346
4272 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
4273 PK$NUM_PEAK: 17
4274 PK$PEAK: m/z int. rel.int.
4275 112.08748626709 146886.8125 0.82
4276 112.094039916992 21488.705078125 0.12
4277 113.071746826172 19570.8203125 0.11
4278 114.102615356445 20782.029296875 0.12
4279 115.087265014648 22572.4765625 0.13
4280 116.070877075195 1167010.625 6.51
4281 118.086471557617 17936758 100
4282 130.088272094727 18935.30078125 0.11
4283 130.097534179688 535976.9375 2.99
4284 157.108123779297 159862.4375 0.89
4285 158.092407226562 499801.9375 2.79
4286 173.093551635742 16882.005859375 0.09
4287 175.118896484375 6728599.5 37.51
4288 248.061279296875 26782.0078125 0.15
4289 287.312866210938 15858.4033203125 0.09
4290 303.088562011719 14864.9921875 0.08
4291 309.474395751953 14699.423828125 0.08
4292
4293 RECORD_TITLE: MZ:294.1542 | RT:92.7 | grpid:350 | file:1 | adduct:NA
4294 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154174804688
4295 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
4296 XCMS groupid (grpid): 350
4297 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
4298 PK$NUM_PEAK: 34
4299 PK$PEAK: m/z int. rel.int.
4300 100.039588928223 12116.9365234375 2.56
4301 100.112373352051 6914.2412109375 1.46
4302 110.096420288086 3424.94165039062 0.72
4303 110.853393554688 3369.05786132812 0.71
4304 112.039672851562 32027.3125 6.77
4305 116.107368469238 41405.6015625 8.75
4306 127.03923034668 60730.89453125 12.83
4307 128.107162475586 40561.765625 8.57
4308 132.092514038086 5388.255859375 1.14
4309 132.102005004883 103454.9296875 21.86
4310 138.055130004883 7344.48583984375 1.55
4311 140.10693359375 11811.27734375 2.5
4312 143.057556152344 38482.171875 8.13
4313 144.065277099609 4361.083984375 0.92
4314 144.101852416992 68717.4140625 14.52
4315 145.049713134766 5195.7734375 1.1
4316 152.107177734375 3686.92651367188 0.78
4317 156.06575012207 4761.87841796875 1.01
4318 161.068206787109 44467.93359375 9.4
4319 164.107070922852 20499.1796875 4.33
4320 168.101623535156 15432.5830078125 3.26
4321 170.117691040039 17919.076171875 3.79
4322 174.113311767578 5293.681640625 1.12
4323 182.11735534668 6294.22216796875 1.33
4324 194.117630004883 5075.8837890625 1.07
4325 196.058380126953 3165.51000976562 0.67
4326 210.112579345703 24667.384765625 5.21
4327 212.128082275391 115336.734375 24.38
4328 230.138565063477 473169.375 100
4329 240.122009277344 3350.65454101562 0.71
4330 248.149124145508 63486.26171875 13.42
4331 258.133422851562 269774.625 57.01
4332 276.144012451172 289220.21875 61.12
4333 283.004730224609 3476.09790039062 0.73
4334
4335 RECORD_TITLE: MZ:294.1543 | RT:92.7 | grpid:350 | file:1 | adduct:NA
4336 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154296875
4337 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
4338 XCMS groupid (grpid): 350
4339 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
4340 PK$NUM_PEAK: 49
4341 PK$PEAK: m/z int. rel.int.
4342 100.039855957031 11945.4833984375 2.27
4343 100.11254119873 3537.12866210938 0.67
4344 101.024070739746 3956.35595703125 0.75
4345 103.039573669434 2966.87817382812 0.56
4346 109.028465270996 5073.76904296875 0.96
4347 110.060562133789 12437.3388671875 2.36
4348 110.097053527832 4487.48828125 0.85
4349 111.044372558594 17267.955078125 3.28
4350 111.381683349609 3390.00854492188 0.64
4351 112.039657592773 63292.5859375 12.01
4352 112.559852600098 3083.8427734375 0.59
4353 114.055534362793 7010.8505859375 1.33
4354 125.04761505127 3223.23876953125 0.61
4355 126.055030822754 7347.9443359375 1.39
4356 126.091453552246 4696.2109375 0.89
4357 127.039024353027 94030.3828125 17.84
4358 127.134880065918 3145.29052734375 0.6
4359 128.107070922852 68264.796875 12.95
4360 132.101989746094 179045.65625 33.98
4361 138.054534912109 13677.5537109375 2.6
4362 140.106857299805 13554.361328125 2.57
4363 143.057662963867 73734.296875 13.99
4364 144.102035522461 66228.953125 12.57
4365 145.049575805664 21716.580078125 4.12
4366 152.107208251953 5472.5517578125 1.04
4367 156.065551757812 18423.76953125 3.5
4368 158.119232177734 3554.89721679688 0.67
4369 161.068344116211 90903.25 17.25
4370 164.106948852539 18641.60546875 3.54
4371 166.049179077148 4754.61181640625 0.9
4372 166.122314453125 7161.84716796875 1.36
4373 168.101852416992 19549.287109375 3.71
4374 169.073394775391 4109.31298828125 0.78
4375 170.117279052734 17377.267578125 3.3
4376 174.112106323242 3960.05908203125 0.75
4377 182.117858886719 6982.83203125 1.33
4378 184.059997558594 6152.68310546875 1.17
4379 194.117279052734 18366.19921875 3.49
4380 202.070388793945 6409.5205078125 1.22
4381 210.112426757812 56363.68359375 10.7
4382 212.127944946289 157259.921875 29.84
4383 217.009780883789 3030.94580078125 0.58
4384 220.081756591797 25174.337890625 4.78
4385 221.114456176758 3178.37231445312 0.6
4386 230.138610839844 526945.9375 100
4387 248.148956298828 50961.2109375 9.67
4388 258.133422851562 429868.0625 81.58
4389 263.925018310547 2871.33056640625 0.54
4390 276.143981933594 370881.4375 70.38
4391
4392 RECORD_TITLE: MZ:294.1543 | RT:92.7 | grpid:350 | file:1 | adduct:NA
4393 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154266357422
4394 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
4395 XCMS groupid (grpid): 350
4396 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
4397 PK$NUM_PEAK: 17
4398 PK$PEAK: m/z int. rel.int.
4399 112.03931427002 4738.89697265625 8.46
4400 127.039451599121 6637.46044921875 11.85
4401 128.106857299805 4131.669921875 7.38
4402 132.102157592773 16244.3935546875 29
4403 143.057373046875 4329.37890625 7.73
4404 144.101577758789 4709.18310546875 8.41
4405 156.065139770508 3411.55810546875 6.09
4406 161.068740844727 3975.96484375 7.1
4407 195.074645996094 6018.2216796875 10.74
4408 210.112716674805 4323.24609375 7.72
4409 212.128311157227 14840.1083984375 26.49
4410 230.138580322266 55673.28515625 99.39
4411 248.148101806641 5323.71923828125 9.5
4412 258.134094238281 56012.828125 100
4413 276.144348144531 39232.16796875 70.04
4414 294.142822265625 3321.01489257812 5.93
4415 301.394378662109 2792.884765625 4.99
4416
4417 RECORD_TITLE: MZ:294.1443 | RT:127 | grpid:350 | file:1 | adduct:NA
4418 MS$FOCUSED_ION: PRECURSOR_M/Z 294.144256591797
4419 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
4420 XCMS groupid (grpid): 350
4421 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
4422 PK$NUM_PEAK: 17
4423 PK$PEAK: m/z int. rel.int.
4424 101.071441650391 34816.140625 3.33
4425 102.055137634277 4712.90234375 0.45
4426 103.054664611816 28540.345703125 2.73
4427 105.877639770508 3483.6708984375 0.33
4428 118.829322814941 2945.64819335938 0.28
4429 120.081039428711 1047091.5625 100
4430 130.050003051758 433653.25 41.42
4431 131.049209594727 25237.34765625 2.41
4432 132.102310180664 2949.71630859375 0.28
4433 147.076416015625 379692.59375 36.26
4434 165.101943969727 35044.9296875 3.35
4435 186.090667724609 3819.80444335938 0.36
4436 209.704132080078 2813.90551757812 0.27
4437 242.080108642578 3713.76049804688 0.35
4438 260.091583251953 6231.1533203125 0.6
4439 277.118194580078 13311.5361328125 1.27
4440 294.144134521484 15787.435546875 1.51
4441
4442 RECORD_TITLE: MZ:294.1542 | RT:92.9 | grpid:350 | file:2 | adduct:NA
4443 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154235839844
4444 AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058
4445 XCMS groupid (grpid): 350
4446 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
4447 PK$NUM_PEAK: 34
4448 PK$PEAK: m/z int. rel.int.
4449 100.039581298828 6100.62353515625 1.43
4450 100.112480163574 6374.77783203125 1.5
4451 103.039588928223 3076.25048828125 0.72
4452 109.442352294922 3162.3955078125 0.74
4453 110.096412658691 5111.01220703125 1.2
4454 112.039413452148 31784.515625 7.46
4455 115.986106872559 2768.38891601562 0.65
4456 116.107551574707 32657.869140625 7.67
4457 124.038887023926 3240.6171875 0.76
4458 127.039138793945 61893.71484375 14.53
4459 128.107269287109 42391.6171875 9.95
4460 132.102035522461 104086 24.44
4461 138.054885864258 5146.638671875 1.21
4462 140.106323242188 5272.39208984375 1.24
4463 142.452301025391 2796.87426757812 0.66
4464 143.057632446289 31923.705078125 7.5
4465 144.066101074219 4150.6162109375 0.97
4466 144.101867675781 65890.5859375 15.47
4467 145.049545288086 5817.22314453125 1.37
4468 161.068267822266 47137.53125 11.07
4469 164.106918334961 18073.5703125 4.24
4470 168.101837158203 6165.30078125 1.45
4471 170.117248535156 7225.15380859375 1.7
4472 182.117706298828 5637.47509765625 1.32
4473 194.117568969727 5011.36083984375 1.18
4474 202.351867675781 2861.6162109375 0.67
4475 210.11311340332 30784.28515625 7.23
4476 210.129669189453 3687.68139648438 0.87
4477 212.128311157227 111181.453125 26.11
4478 230.138687133789 425898.21875 100
4479 235.040023803711 3332.52368164062 0.78
4480 248.149322509766 52210.234375 12.26
4481 258.133483886719 255259.734375 59.93
4482 276.143981933594 275148.625 64.6
4483
4484 RECORD_TITLE: MZ:294.1543 | RT:92.9 | grpid:350 | file:2 | adduct:NA
4485 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154266357422
4486 AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058
4487 XCMS groupid (grpid): 350
4488 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
4489 PK$NUM_PEAK: 46
4490 PK$PEAK: m/z int. rel.int.
4491 100.039398193359 6943.6611328125 1.37
4492 100.112838745117 3517.724609375 0.69
4493 108.044715881348 5075.48486328125 1
4494 109.028762817383 3518.97973632812 0.69
4495 110.060173034668 5335.84228515625 1.05
4496 111.044456481934 7202.50927734375 1.42
4497 112.039627075195 69982.8828125 13.77
4498 114.054962158203 7522.70703125 1.48
4499 115.038757324219 3757.9150390625 0.74
4500 116.107208251953 5378.05078125 1.06
4501 118.049652099609 3018.99682617188 0.59
4502 122.060455322266 4224.17333984375 0.83
4503 125.048110961914 3349.43823242188 0.66
4504 126.054931640625 6800.45947265625 1.34
4505 126.091926574707 2745.97192382812 0.54
4506 127.039161682129 68500.3046875 13.48
4507 128.107284545898 68840.234375 13.55
4508 132.101989746094 188093.140625 37.02
4509 138.054840087891 17720.330078125 3.49
4510 138.091400146484 3979.52783203125 0.78
4511 140.107070922852 13942.1748046875 2.74
4512 143.057708740234 73909.4765625 14.55
4513 144.101989746094 65417.16796875 12.88
4514 145.049468994141 14035.1279296875 2.76
4515 152.106552124023 6772.66015625 1.33
4516 156.065856933594 23545.328125 4.63
4517 161.068115234375 80188.5546875 15.78
4518 163.074829101562 3530.64184570312 0.69
4519 164.107452392578 33111.4296875 6.52
4520 166.049087524414 5023.00244140625 0.99
4521 166.122802734375 5457.59716796875 1.07
4522 168.102172851562 22264.28515625 4.38
4523 170.117309570312 23073.28125 4.54
4524 174.076141357422 5431.16455078125 1.07
4525 174.112564086914 5989.57080078125 1.18
4526 182.117980957031 15173.0595703125 2.99
4527 184.060440063477 6674.87646484375 1.31
4528 194.117584228516 16448.00390625 3.24
4529 202.071670532227 4120.669921875 0.81
4530 210.112442016602 43590.50390625 8.58
4531 212.128082275391 145393.953125 28.62
4532 220.082168579102 22131.724609375 4.36
4533 230.138656616211 508058.0625 100
4534 248.149200439453 51917.765625 10.22
4535 258.133483886719 443114.375 87.22
4536 276.143981933594 392024.59375 77.16
4537
4538 RECORD_TITLE: MZ:294.1543 | RT:92.9 | grpid:350 | file:2 | adduct:NA
4539 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154327392578
4540 AC$CHROMATOGRAPHY: RETENTION_TIME 92.927058
4541 XCMS groupid (grpid): 350
4542 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
4543 PK$NUM_PEAK: 20
4544 PK$PEAK: m/z int. rel.int.
4545 112.039344787598 5124.46142578125 7.47
4546 122.517807006836 3088.34252929688 4.5
4547 127.0390625 6232.49560546875 9.08
4548 128.106292724609 3349.68432617188 4.88
4549 132.102005004883 17221.03125 25.09
4550 133.426742553711 2583.19848632812 3.76
4551 144.101837158203 4300.341796875 6.26
4552 156.06510925293 2784.90234375 4.06
4553 161.068069458008 11421.27734375 16.64
4554 165.475692749023 2766.2021484375 4.03
4555 195.074188232422 4445.84375 6.48
4556 210.114395141602 3170.66162109375 4.62
4557 212.128158569336 17339.98828125 25.26
4558 230.138610839844 68642.265625 100
4559 248.149459838867 5197.986328125 7.57
4560 258.133483886719 52082.61328125 75.88
4561 268.423004150391 3287.80078125 4.79
4562 276.143981933594 43785.77734375 63.79
4563 294.142303466797 5570.93115234375 8.12
4564 308.502807617188 3742.28930664062 5.45
4565
4566 RECORD_TITLE: MZ:294.1442 | RT:127.2 | grpid:350 | file:2 | adduct:NA
4567 MS$FOCUSED_ION: PRECURSOR_M/Z 294.144195556641
4568 AC$CHROMATOGRAPHY: RETENTION_TIME 127.214454
4569 XCMS groupid (grpid): 350
4570 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
4571 PK$NUM_PEAK: 16
4572 PK$PEAK: m/z int. rel.int.
4573 101.071395874023 30196.458984375 3.01
4574 103.05460357666 36452.20703125 3.64
4575 115.028816223145 2923.4765625 0.29
4576 120.081039428711 1002720.9375 100
4577 130.050003051758 433036.09375 43.19
4578 131.048980712891 21612.560546875 2.16
4579 147.076400756836 370422.4375 36.94
4580 148.075744628906 3277.36889648438 0.33
4581 165.102447509766 32359.7734375 3.23
4582 236.737213134766 3216.35913085938 0.32
4583 239.283920288086 3512.80200195312 0.35
4584 242.080612182617 4410.763671875 0.44
4585 259.107482910156 2916.66284179688 0.29
4586 260.092193603516 4195.158203125 0.42
4587 277.117889404297 16811.05078125 1.68
4588 294.143859863281 18521.876953125 1.85
4589
4590 RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:1 | adduct:NA
4591 MS$FOCUSED_ION: PRECURSOR_M/Z 295.128387451172
4592 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
4593 XCMS groupid (grpid): 353
4594 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
4595 PK$NUM_PEAK: 14
4596 PK$PEAK: m/z int. rel.int.
4597 102.055305480957 141662.953125 1.78
4598 103.047660827637 9096.5048828125 0.11
4599 103.054672241211 264597.71875 3.33
4600 120.08097076416 7940314 100
4601 130.049926757812 186572.046875 2.35
4602 131.049392700195 38053.90234375 0.48
4603 138.368667602539 5218.921875 0.07
4604 148.060348510742 534400.8125 6.73
4605 186.091201782227 6964.56787109375 0.09
4606 249.122787475586 20288.796875 0.26
4607 260.092071533203 5487.70556640625 0.07
4608 277.120513916016 6250.375 0.08
4609 288.727630615234 5923.0712890625 0.07
4610 295.12841796875 60264.61328125 0.76
4611
4612 RECORD_TITLE: MZ:295.1283 | RT:76.7 | grpid:353 | file:2 | adduct:NA
4613 MS$FOCUSED_ION: PRECURSOR_M/Z 295.128326416016
4614 AC$CHROMATOGRAPHY: RETENTION_TIME 76.72203
4615 XCMS groupid (grpid): 353
4616 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
4617 PK$NUM_PEAK: 12
4618 PK$PEAK: m/z int. rel.int.
4619 102.055358886719 142350.5625 1.73
4620 103.047714233398 7654.904296875 0.09
4621 103.054664611816 271591.96875 3.3
4622 120.080993652344 8218329 100
4623 130.049957275391 210526.734375 2.56
4624 131.049209594727 34446.6640625 0.42
4625 148.060363769531 533971.5625 6.5
4626 148.891082763672 5547.021484375 0.07
4627 177.852951049805 5688.75244140625 0.07
4628 249.123413085938 14290.17578125 0.17
4629 256.870849609375 6559.6240234375 0.08
4630 295.129028320312 57312.61328125 0.7
4631
4632 RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:1 | adduct:NA
4633 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065826416016
4634 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
4635 XCMS groupid (grpid): 354
4636 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
4637 PK$NUM_PEAK: 28
4638 PK$PEAK: m/z int. rel.int.
4639 104.107414245605 113404.828125 96.9
4640 115.257781982422 2642.28344726562 2.26
4641 118.906105041504 2871.60009765625 2.45
4642 120.003547668457 6084.94970703125 5.2
4643 123.053253173828 3333.92529296875 2.85
4644 124.03678894043 3061.91870117188 2.62
4645 130.049224853516 2935.35913085938 2.51
4646 134.018844604492 117029.3671875 100
4647 151.047866821289 28315.765625 24.2
4648 151.084808349609 5592.81689453125 4.78
4649 152.031631469727 37479.58203125 32.03
4650 164.930252075195 31731.31640625 27.11
4651 169.058502197266 35980.2578125 30.74
4652 169.094802856445 6438.44775390625 5.5
4653 169.885345458984 2605.5 2.23
4654 170.042297363281 3210.34887695312 2.74
4655 178.946014404297 3806.83520507812 3.25
4656 180.001739501953 3170.61328125 2.71
4657 180.903701782227 14680.2548828125 12.54
4658 191.078903198242 3137.82885742188 2.68
4659 229.981872558594 2980.67016601562 2.55
4660 238.989120483398 22953.4921875 19.61
4661 253.079711914062 4649.15576171875 3.97
4662 263.061492919922 3608.7255859375 3.08
4663 280.090270996094 10559.1611328125 9.02
4664 281.073272705078 3693.57568359375 3.16
4665 298.067657470703 6471.38916015625 5.53
4666 298.096527099609 23370.763671875 19.97
4667
4668 RECORD_TITLE: MZ:296.0656 | RT:42.4 | grpid:354 | file:1 | adduct:NA
4669 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065551757812
4670 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
4671 XCMS groupid (grpid): 354
4672 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
4673 PK$NUM_PEAK: 17
4674 PK$PEAK: m/z int. rel.int.
4675 104.107582092285 12656.6298828125 16.59
4676 110.071670532227 76296.015625 100
4677 128.03190612793 11512.23828125 15.09
4678 133.762710571289 3047.94458007812 3.99
4679 136.075790405273 21574.76171875 28.28
4680 136.085235595703 3742.28735351562 4.9
4681 137.079330444336 24230.166015625 31.76
4682 156.077331542969 11290.4443359375 14.8
4683 170.32341003418 2779.20581054688 3.64
4684 177.031875610352 2798.62231445312 3.67
4685 181.108383178711 12241.56640625 16.04
4686 196.959823608398 2773.84155273438 3.64
4687 209.103637695312 5807.6396484375 7.61
4688 211.106033325195 3517.22680664062 4.61
4689 274.146240234375 3613.0380859375 4.74
4690 280.127960205078 4497.24267578125 5.89
4691 298.135314941406 24276.166015625 31.82
4692
4693 RECORD_TITLE: MZ:296.0658 | RT:43.3 | grpid:354 | file:2 | adduct:NA
4694 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065826416016
4695 AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116
4696 XCMS groupid (grpid): 354
4697 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
4698 PK$NUM_PEAK: 25
4699 PK$PEAK: m/z int. rel.int.
4700 102.501098632812 2634.53149414062 2.76
4701 104.107406616211 78233.4765625 82
4702 104.779418945312 2619.09838867188 2.75
4703 120.003631591797 12038.4755859375 12.62
4704 123.053741455078 3649.71142578125 3.83
4705 124.959274291992 3187.64526367188 3.34
4706 134.018905639648 95404.9453125 100
4707 151.04768371582 45033.75 47.2
4708 151.083587646484 11767.1416015625 12.33
4709 152.031875610352 34158.91796875 35.8
4710 164.930053710938 26157.40234375 27.42
4711 168.170883178711 2864.22802734375 3
4712 169.058334350586 41951.765625 43.97
4713 169.094284057617 5771.51220703125 6.05
4714 180.001739501953 3173.91796875 3.33
4715 180.904067993164 15171.927734375 15.9
4716 233.934051513672 3479.39086914062 3.65
4717 235.103302001953 3239.46142578125 3.4
4718 238.991271972656 14557.9658203125 15.26
4719 253.078491210938 6074.93798828125 6.37
4720 280.08935546875 5121.08447265625 5.37
4721 281.074127197266 13575.4345703125 14.23
4722 298.067443847656 8395.75 8.8
4723 298.100677490234 33910.890625 35.54
4724 298.133453369141 5547.06982421875 5.81
4725
4726 RECORD_TITLE: MZ:296.0656 | RT:43.3 | grpid:354 | file:2 | adduct:NA
4727 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065582275391
4728 AC$CHROMATOGRAPHY: RETENTION_TIME 43.3414116
4729 XCMS groupid (grpid): 354
4730 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
4731 PK$NUM_PEAK: 12
4732 PK$PEAK: m/z int. rel.int.
4733 103.752471923828 3372.3203125 1.13
4734 104.107315063477 3889.2138671875 1.31
4735 105.110206604004 4535.83447265625 1.52
4736 110.07152557373 26736.4453125 8.97
4737 116.04727935791 24896.80078125 8.35
4738 119.049240112305 42550.78515625 14.28
4739 121.065811157227 4205.6630859375 1.41
4740 136.075759887695 298005.65625 100
4741 160.036758422852 33066.51953125 11.1
4742 197.080413818359 3280.55688476562 1.1
4743 229.070083618164 5290.5830078125 1.78
4744 297.119445800781 5748.119140625 1.93
4745
4746 RECORD_TITLE: MZ:302.1707 | RT:88.9 | grpid:369 | file:1 | adduct:NA
4747 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170684814453
4748 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
4749 XCMS groupid (grpid): 369
4750 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
4751 PK$NUM_PEAK: 12
4752 PK$PEAK: m/z int. rel.int.
4753 111.092300415039 3345.74462890625 0.99
4754 114.091567993164 2964.439453125 0.88
4755 116.070907592773 338258.5 100
4756 159.112579345703 52160.83984375 15.42
4757 161.510787963867 2920.07788085938 0.86
4758 167.082427978516 3902.92211914062 1.15
4759 171.076644897461 5985.89404296875 1.77
4760 185.092422485352 12815.69921875 3.79
4761 187.107772827148 19796.359375 5.85
4762 203.102493286133 107000.6796875 31.63
4763 213.087478637695 12012.677734375 3.55
4764 269.900512695312 3120.37036132812 0.92
4765
4766 RECORD_TITLE: MZ:302.1707 | RT:88.9 | grpid:369 | file:1 | adduct:NA
4767 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170715332031
4768 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
4769 XCMS groupid (grpid): 369
4770 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
4771 PK$NUM_PEAK: 15
4772 PK$PEAK: m/z int. rel.int.
4773 111.091789245605 4032.9169921875 1.2
4774 116.070877075195 335223.84375 100
4775 144.715606689453 2890.23486328125 0.86
4776 146.728607177734 3216.869140625 0.96
4777 157.096328735352 2906.3671875 0.87
4778 159.112747192383 53204.73046875 15.87
4779 167.081085205078 4721.88037109375 1.41
4780 185.092727661133 6107.53857421875 1.82
4781 185.409088134766 2896.890625 0.86
4782 187.107727050781 18806.53515625 5.61
4783 188.189697265625 3081.72094726562 0.92
4784 189.086227416992 25625.54296875 7.64
4785 203.102386474609 84135.125 25.1
4786 213.08723449707 7243.43408203125 2.16
4787 284.158935546875 3037.86303710938 0.91
4788
4789 RECORD_TITLE: MZ:302.1706 | RT:89.1 | grpid:369 | file:2 | adduct:NA
4790 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170593261719
4791 AC$CHROMATOGRAPHY: RETENTION_TIME 89.058666
4792 XCMS groupid (grpid): 369
4793 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
4794 PK$NUM_PEAK: 11
4795 PK$PEAK: m/z int. rel.int.
4796 111.537490844727 2589.2255859375 0.65
4797 116.070930480957 399363.4375 100
4798 120.955596923828 2879.787109375 0.72
4799 128.070510864258 3172.29931640625 0.79
4800 159.112930297852 57991.0546875 14.52
4801 167.08186340332 4477.3642578125 1.12
4802 171.076034545898 2725.41967773438 0.68
4803 185.092102050781 5634.4248046875 1.41
4804 187.108093261719 27319.478515625 6.84
4805 203.102722167969 98053.7265625 24.55
4806 213.085845947266 4722.02392578125 1.18
4807
4808 RECORD_TITLE: MZ:302.1707 | RT:89.1 | grpid:369 | file:2 | adduct:NA
4809 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170745849609
4810 AC$CHROMATOGRAPHY: RETENTION_TIME 89.058666
4811 XCMS groupid (grpid): 369
4812 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
4813 PK$NUM_PEAK: 15
4814 PK$PEAK: m/z int. rel.int.
4815 106.602005004883 2616.6298828125 1.08
4816 107.888076782227 2649.7861328125 1.09
4817 116.070938110352 242279.421875 100
4818 123.994163513184 2919.2646484375 1.2
4819 144.969955444336 3509.31982421875 1.45
4820 159.112731933594 39509.015625 16.31
4821 163.092956542969 2640.06762695312 1.09
4822 167.081405639648 2648.91552734375 1.09
4823 185.092712402344 10590.4658203125 4.37
4824 187.108139038086 16131.1796875 6.66
4825 189.086410522461 20154.86328125 8.32
4826 203.102783203125 69475.5 28.68
4827 207.951904296875 2900.83618164062 1.2
4828 213.087280273438 3746.56909179688 1.55
4829 218.32536315918 3366.72143554688 1.39
4830
4831 RECORD_TITLE: MZ:303.1658 | RT:61.4 | grpid:373 | file:1 | adduct:NA
4832 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165832519531
4833 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
4834 XCMS groupid (grpid): 373
4835 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
4836 PK$NUM_PEAK: 45
4837 PK$PEAK: m/z int. rel.int.
4838 101.071495056152 17276.505859375 15.08
4839 102.055053710938 4332.97802734375 3.78
4840 110.024024963379 81759.390625 71.36
4841 113.107894897461 2976.39038085938 2.6
4842 124.039588928223 5228.74755859375 4.56
4843 127.050140380859 4493.58642578125 3.92
4844 129.066146850586 4715.2890625 4.12
4845 129.102722167969 12039.0185546875 10.51
4846 130.050018310547 114568.8828125 100
4847 131.045211791992 20917.966796875 18.26
4848 131.117706298828 5351.33544921875 4.67
4849 138.018890380859 4971.95068359375 4.34
4850 138.091522216797 13621.6669921875 11.89
4851 141.065841674805 13160.8203125 11.49
4852 141.102478027344 16366.97265625 14.29
4853 145.05989074707 3522.09521484375 3.07
4854 147.07633972168 64195.5078125 56.03
4855 152.03401184082 4655.56005859375 4.06
4856 152.071136474609 4296.41552734375 3.75
4857 155.04541015625 3915.62890625 3.42
4858 155.117568969727 3497.94213867188 3.05
4859 156.029052734375 95058.7421875 82.97
4860 156.040878295898 5310.615234375 4.64
4861 157.097412109375 6664.33056640625 5.82
4862 158.092910766602 2864.17456054688 2.5
4863 169.061050415039 6040.8154296875 5.27
4864 170.044723510742 59939.75 52.32
4865 172.071823120117 14756.267578125 12.88
4866 173.055633544922 94156.171875 82.18
4867 180.238861083984 3058.84375 2.67
4868 182.129089355469 4343.21923828125 3.79
4869 183.112991333008 38053.1640625 33.21
4870 186.087554931641 6614.74169921875 5.77
4871 187.071060180664 55252.01171875 48.23
4872 190.082153320312 77407.0625 67.56
4873 198.078338623047 3355.89111328125 2.93
4874 199.10774230957 6823.1240234375 5.96
4875 200.139297485352 6599.74755859375 5.76
4876 204.097793579102 66165.609375 57.75
4877 211.108001708984 16332.0712890625 14.26
4878 224.081451416016 4773.82568359375 4.17
4879 228.134613037109 17541.95703125 15.31
4880 241.117919921875 5677.2734375 4.96
4881 258.145751953125 11240.6552734375 9.81
4882 261.076507568359 6831.46142578125 5.96
4883
4884 RECORD_TITLE: MZ:303.1658 | RT:61.4 | grpid:373 | file:1 | adduct:NA
4885 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165802001953
4886 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
4887 XCMS groupid (grpid): 373
4888 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
4889 PK$NUM_PEAK: 43
4890 PK$PEAK: m/z int. rel.int.
4891 101.071464538574 18367.666015625 14.33
4892 110.024108886719 13310.111328125 10.38
4893 113.071151733398 16702.12890625 13.03
4894 113.161529541016 2648.88256835938 2.07
4895 115.050575256348 5107.8056640625 3.98
4896 116.071304321289 2816.13061523438 2.2
4897 118.086700439453 33100.30078125 25.82
4898 124.039344787598 21477.953125 16.76
4899 124.075965881348 7333.05419921875 5.72
4900 127.086776733398 54203.52734375 42.29
4901 129.102584838867 12142.318359375 9.47
4902 133.023803710938 3002.11206054688 2.34
4903 138.091400146484 15838.521484375 12.36
4904 140.08203125 14969.40234375 11.68
4905 141.056686401367 3076.06030273438 2.4
4906 141.065719604492 26157.06640625 20.41
4907 141.102096557617 53816.90234375 41.98
4908 143.1181640625 3417.8017578125 2.67
4909 152.070373535156 20424.6953125 15.93
4910 153.474487304688 2844.90942382812 2.22
4911 155.118179321289 11238.673828125 8.77
4912 158.092330932617 34016.0859375 26.54
4913 168.076934814453 19587.78515625 15.28
4914 169.060928344727 6712.3115234375 5.24
4915 169.097106933594 42549.7109375 33.19
4916 171.112716674805 4113.38818359375 3.21
4917 175.108016967773 13872.77734375 10.82
4918 182.129089355469 78670.0703125 61.37
4919 183.113021850586 117829.09375 91.92
4920 186.087295532227 12032.458984375 9.39
4921 186.123550415039 128183.890625 100
4922 189.123977661133 6138.59228515625 4.79
4923 199.107192993164 13898.8974609375 10.84
4924 200.139785766602 15480.9384765625 12.08
4925 210.124496459961 7106.892578125 5.54
4926 211.108840942383 13279.701171875 10.36
4927 214.119567871094 4215.654296875 3.29
4928 223.107803344727 20013.376953125 15.61
4929 227.10319519043 5454.65087890625 4.26
4930 249.111709594727 3236.0263671875 2.52
4931 269.112640380859 21471.349609375 16.75
4932 285.155151367188 33509.90625 26.14
4933 293.368133544922 3520.171875 2.75
4934
4935 RECORD_TITLE: MZ:303.0948 | RT:105.5 | grpid:373 | file:1 | adduct:NA
4936 MS$FOCUSED_ION: PRECURSOR_M/Z 303.094818115234
4937 AC$CHROMATOGRAPHY: RETENTION_TIME 105.491046
4938 XCMS groupid (grpid): 373
4939 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
4940 PK$NUM_PEAK: 20
4941 PK$PEAK: m/z int. rel.int.
4942 110.024101257324 4604.99267578125 1.29
4943 110.07202911377 3307.8427734375 0.92
4944 116.034477233887 19055.865234375 5.32
4945 127.050285339355 7118.84375 1.99
4946 133.060852050781 331211.375 92.43
4947 142.062789916992 14160.0458984375 3.95
4948 143.117950439453 358323.28125 100
4949 155.044998168945 6660.64794921875 1.86
4950 156.026748657227 133477.0625 37.25
4951 171.11262512207 34712.3984375 9.69
4952 188.06819152832 29936.05859375 8.35
4953 204.06315612793 17424.74609375 4.86
4954 223.108306884766 5881.2578125 1.64
4955 233.237411499023 3240.14697265625 0.9
4956 240.134765625 3662.93994140625 1.02
4957 246.145904541016 3731.08740234375 1.04
4958 266.815307617188 3664.97534179688 1.02
4959 300.143127441406 3281.59790039062 0.92
4960 303.095092773438 61232.3671875 17.09
4961 303.130859375 14230.2265625 3.97
4962
4963 RECORD_TITLE: MZ:303.0948 | RT:105.5 | grpid:373 | file:1 | adduct:NA
4964 MS$FOCUSED_ION: PRECURSOR_M/Z 303.094818115234
4965 AC$CHROMATOGRAPHY: RETENTION_TIME 105.491046
4966 XCMS groupid (grpid): 373
4967 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
4968 PK$NUM_PEAK: 26
4969 PK$PEAK: m/z int. rel.int.
4970 110.023574829102 11016.3857421875 2.99
4971 110.071388244629 3747.73095703125 1.02
4972 116.03441619873 21938.626953125 5.96
4973 118.376136779785 2806.47827148438 0.76
4974 123.772552490234 2964.31640625 0.8
4975 127.050338745117 7293.83837890625 1.98
4976 133.060852050781 290731.1875 78.92
4977 142.062759399414 12910.2421875 3.5
4978 143.117919921875 368379.6875 100
4979 144.076751708984 4025.7939453125 1.09
4980 155.045227050781 18109.939453125 4.92
4981 156.026641845703 114185.203125 31
4982 171.113159179688 19947.521484375 5.41
4983 172.071929931641 5298.69873046875 1.44
4984 188.068435668945 35821.4296875 9.72
4985 189.123565673828 3595.55395507812 0.98
4986 204.063095092773 19359.33203125 5.26
4987 208.456588745117 3086.19995117188 0.84
4988 223.107849121094 15110.73828125 4.1
4989 223.662109375 3248.54150390625 0.88
4990 224.804077148438 2972.18481445312 0.81
4991 227.103210449219 3639.86059570312 0.99
4992 240.131469726562 3783.43115234375 1.03
4993 246.144180297852 3886.61254882812 1.06
4994 303.094879150391 68342.453125 18.55
4995 303.131011962891 13898.3095703125 3.77
4996
4997 RECORD_TITLE: MZ:303.0947 | RT:105.5 | grpid:373 | file:1 | adduct:NA
4998 MS$FOCUSED_ION: PRECURSOR_M/Z 303.0947265625
4999 AC$CHROMATOGRAPHY: RETENTION_TIME 105.491046
5000 XCMS groupid (grpid): 373
5001 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
5002 PK$NUM_PEAK: 19
5003 PK$PEAK: m/z int. rel.int.
5004 110.023948669434 15201.4501953125 6.73
5005 116.03434753418 13027.6708984375 5.77
5006 121.198669433594 2637.90063476562 1.17
5007 127.050224304199 13173.5556640625 5.83
5008 132.101989746094 6252.3115234375 2.77
5009 133.060836791992 186786 82.67
5010 142.062683105469 11634.7998046875 5.15
5011 143.117935180664 225949.796875 100
5012 155.044845581055 11967.857421875 5.3
5013 156.026672363281 111025.0234375 49.14
5014 171.112991333008 21383.33984375 9.46
5015 172.072387695312 5797.5126953125 2.57
5016 188.06803894043 34639.9375 15.33
5017 204.063125610352 12687.8671875 5.62
5018 223.106781005859 11206.4306640625 4.96
5019 240.134368896484 3921.88525390625 1.74
5020 259.108093261719 2812.29614257812 1.24
5021 303.094757080078 60774.92578125 26.9
5022 303.131896972656 13393.4365234375 5.93
5023
5024 RECORD_TITLE: MZ:303.1659 | RT:61.5 | grpid:373 | file:2 | adduct:NA
5025 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165893554688
5026 AC$CHROMATOGRAPHY: RETENTION_TIME 61.541034
5027 XCMS groupid (grpid): 373
5028 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
5029 PK$NUM_PEAK: 41
5030 PK$PEAK: m/z int. rel.int.
5031 101.071395874023 18300.72265625 14.83
5032 110.023971557617 88799.8046875 71.98
5033 110.071678161621 4078.85327148438 3.31
5034 113.108039855957 4713.57666015625 3.82
5035 124.075775146484 4389.90283203125 3.56
5036 127.050109863281 4293.4560546875 3.48
5037 129.065963745117 4180.9111328125 3.39
5038 129.102508544922 11941.1533203125 9.68
5039 130.049957275391 123366.5 100
5040 131.045059204102 29113.298828125 23.6
5041 131.118392944336 12747.1845703125 10.33
5042 138.091598510742 18277.814453125 14.82
5043 141.065948486328 7267.92138671875 5.89
5044 141.102569580078 16653.923828125 13.5
5045 147.076400756836 62051.40625 50.3
5046 152.033843994141 5171.01904296875 4.19
5047 152.070327758789 4126.0048828125 3.34
5048 155.045593261719 5225.84326171875 4.24
5049 155.118270874023 7250.77001953125 5.88
5050 156.029037475586 113651.671875 92.13
5051 157.097305297852 11774.015625 9.54
5052 169.060745239258 11740.919921875 9.52
5053 169.234603881836 2946.80346679688 2.39
5054 170.044723510742 57504.55078125 46.61
5055 172.071853637695 12358.83984375 10.02
5056 173.055679321289 109214.0390625 88.53
5057 182.128372192383 23088.28125 18.72
5058 183.112823486328 70923.25 57.49
5059 186.08821105957 6221.98974609375 5.04
5060 187.071319580078 66795.359375 54.14
5061 190.082260131836 98184.53125 79.59
5062 199.106979370117 6042.24609375 4.9
5063 200.140121459961 12713.0029296875 10.31
5064 204.097839355469 68957.71875 55.9
5065 211.107452392578 22775.44140625 18.46
5066 224.080169677734 4738.3037109375 3.84
5067 226.79020690918 3202.00537109375 2.6
5068 228.13493347168 14781.4248046875 11.98
5069 258.145233154297 13773.197265625 11.16
5070 261.076416015625 4368.72607421875 3.54
5071 285.155242919922 5692.4150390625 4.61
5072
5073 RECORD_TITLE: MZ:303.0948 | RT:106.6 | grpid:373 | file:2 | adduct:NA
5074 MS$FOCUSED_ION: PRECURSOR_M/Z 303.094757080078
5075 AC$CHROMATOGRAPHY: RETENTION_TIME 106.573314
5076 XCMS groupid (grpid): 373
5077 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
5078 PK$NUM_PEAK: 22
5079 PK$PEAK: m/z int. rel.int.
5080 110.02392578125 14553.478515625 4.57
5081 115.762519836426 2732.40161132812 0.86
5082 116.034400939941 20459.330078125 6.43
5083 127.050415039062 5022.32373046875 1.58
5084 132.102035522461 5747.68408203125 1.81
5085 133.060852050781 271875.46875 85.43
5086 138.820343017578 2906.92578125 0.91
5087 142.062805175781 16348.48046875 5.14
5088 143.117935180664 318253.21875 100
5089 144.076812744141 3063.89331054688 0.96
5090 155.044738769531 12208.62109375 3.84
5091 156.026809692383 101227.3671875 31.81
5092 171.113189697266 26646.55859375 8.37
5093 172.071548461914 5300.23779296875 1.67
5094 188.068145751953 38924.30078125 12.23
5095 189.422637939453 3221.42138671875 1.01
5096 204.063247680664 21563.57421875 6.78
5097 223.10791015625 17075.767578125 5.37
5098 240.133682250977 5821.06689453125 1.83
5099 303.095336914062 63165.71484375 19.85
5100 303.131256103516 14183.5498046875 4.46
5101 305.864379882812 3475.26684570312 1.09
5102
5103 RECORD_TITLE: MZ:306.1654 | RT:60.6 | grpid:379 | file:1 | adduct:NA
5104 MS$FOCUSED_ION: PRECURSOR_M/Z 306.165435791016
5105 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
5106 XCMS groupid (grpid): 379
5107 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
5108 PK$NUM_PEAK: 27
5109 PK$PEAK: m/z int. rel.int.
5110 102.055488586426 3576.6201171875 2.29
5111 106.050354003906 46062.7578125 29.46
5112 114.09162902832 24265.951171875 15.52
5113 116.034889221191 3464.34204101562 2.22
5114 116.070938110352 47780.54296875 30.56
5115 118.086624145508 18764.42578125 12
5116 120.065841674805 5843.3857421875 3.74
5117 125.10701751709 6236.45361328125 3.99
5118 143.081573486328 16498.578125 10.55
5119 145.061111450195 4047.91162109375 2.59
5120 155.11897277832 3734.548828125 2.39
5121 157.060852050781 18543.07421875 11.86
5122 159.112808227539 156353.765625 100
5123 161.092071533203 46908.3671875 30
5124 173.128387451172 70398.625 45.03
5125 175.071090698242 33748.87890625 21.58
5126 183.11262512207 4677.25048828125 2.99
5127 187.107650756836 12120.2392578125 7.75
5128 189.086807250977 20967.38671875 13.41
5129 193.081909179688 63796.453125 40.8
5130 201.123672485352 34563.19140625 22.11
5131 205.117584228516 26845.326171875 17.17
5132 208.270767211914 3350.55541992188 2.14
5133 255.378860473633 3034.83129882812 1.94
5134 276.966583251953 3468.1474609375 2.22
5135 304.058044433594 3342.54663085938 2.14
5136 304.39501953125 3399.11840820312 2.17
5137
5138 RECORD_TITLE: MZ:306.1654 | RT:60.8 | grpid:379 | file:2 | adduct:NA
5139 MS$FOCUSED_ION: PRECURSOR_M/Z 306.165435791016
5140 AC$CHROMATOGRAPHY: RETENTION_TIME 60.766158
5141 XCMS groupid (grpid): 379
5142 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
5143 PK$NUM_PEAK: 25
5144 PK$PEAK: m/z int. rel.int.
5145 106.050323486328 74894.4453125 61.29
5146 112.64949798584 2889.20166015625 2.36
5147 116.070846557617 37102.015625 30.36
5148 118.086418151855 6624.6845703125 5.42
5149 125.107727050781 4460.64892578125 3.65
5150 143.081680297852 16651.744140625 13.63
5151 155.118011474609 5382.689453125 4.41
5152 157.061019897461 29957.42578125 24.52
5153 159.113739013672 3697.47241210938 3.03
5154 161.092239379883 22938.021484375 18.77
5155 166.177749633789 2888.244140625 2.36
5156 171.077407836914 4816.36328125 3.94
5157 173.128509521484 108080.40625 88.45
5158 175.071166992188 53143.015625 43.49
5159 183.112609863281 5233.77685546875 4.28
5160 189.08740234375 17957.861328125 14.7
5161 193.082046508789 122190.5546875 100
5162 198.921890258789 3008.00170898438 2.46
5163 201.122833251953 43605.234375 35.69
5164 202.244415283203 3381.41357421875 2.77
5165 205.118576049805 14258.4404296875 11.67
5166 207.097396850586 3845.00024414062 3.15
5167 219.135238647461 3163.32836914062 2.59
5168 270.143188476562 3606.33642578125 2.95
5169 309.902038574219 3108.3212890625 2.54
5170
5171 RECORD_TITLE: MZ:307.0644 | RT:83.4 | grpid:381 | file:1 | adduct:NA
5172 MS$FOCUSED_ION: PRECURSOR_M/Z 307.064361572266
5173 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
5174 XCMS groupid (grpid): 381
5175 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
5176 PK$NUM_PEAK: 9
5177 PK$PEAK: m/z int. rel.int.
5178 133.049545288086 5159.76806640625 0.38
5179 155.031463623047 6253.12939453125 0.46
5180 156.391296386719 3223.2578125 0.24
5181 174.132141113281 6437.02978515625 0.47
5182 175.02262878418 1363466.75 100
5183 193.032424926758 3446.2578125 0.25
5184 193.298492431641 2871.95751953125 0.21
5185 216.04899597168 22096.67578125 1.62
5186 307.064575195312 124718.9375 9.15
5187
5188 RECORD_TITLE: MZ:307.0644 | RT:84.4 | grpid:381 | file:2 | adduct:NA
5189 MS$FOCUSED_ION: PRECURSOR_M/Z 307.064361572266
5190 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529
5191 XCMS groupid (grpid): 381
5192 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
5193 PK$NUM_PEAK: 10
5194 PK$PEAK: m/z int. rel.int.
5195 118.766929626465 2792.95947265625 0.22
5196 133.049179077148 4814.24609375 0.39
5197 155.032363891602 3902.88134765625 0.31
5198 173.128509521484 4659.6298828125 0.37
5199 174.131713867188 16377.5361328125 1.32
5200 175.022659301758 1243427.75 100
5201 194.809097290039 2825.58129882812 0.23
5202 216.04899597168 16765.642578125 1.35
5203 294.689575195312 3187.49096679688 0.26
5204 307.065185546875 100591.7265625 8.09
5205
5206 RECORD_TITLE: MZ:310.1391 | RT:64.4 | grpid:390 | file:1 | adduct:NA
5207 MS$FOCUSED_ION: PRECURSOR_M/Z 310.139099121094
5208 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
5209 XCMS groupid (grpid): 390
5210 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
5211 PK$NUM_PEAK: 30
5212 PK$PEAK: m/z int. rel.int.
5213 101.071449279785 48478.1953125 3.65
5214 102.055252075195 7670.65087890625 0.58
5215 107.049453735352 45553.19921875 3.43
5216 118.064765930176 5521.37060546875 0.42
5217 119.049392700195 170980.6875 12.88
5218 129.102386474609 19331.947265625 1.46
5219 130.049987792969 634170.25 47.77
5220 130.086410522461 27528.513671875 2.07
5221 136.075744628906 1327431.125 100
5222 142.047698974609 4177.8212890625 0.31
5223 147.044296264648 79662.3125 6
5224 147.076385498047 580076.5625 43.7
5225 147.112426757812 29871.99609375 2.25
5226 164.070419311523 6033.85009765625 0.45
5227 165.054351806641 4315.41455078125 0.33
5228 171.076309204102 4954.19189453125 0.37
5229 181.097259521484 39991.01171875 3.01
5230 182.080657958984 3655.09594726562 0.28
5231 195.074569702148 17532.904296875 1.32
5232 202.086074829102 6956.16845703125 0.52
5233 208.992401123047 3394.27856445312 0.26
5234 213.083847045898 15632.0244140625 1.18
5235 248.093536376953 5122.92138671875 0.39
5236 258.075561523438 4643.25 0.35
5237 266.110534667969 46120.03125 3.47
5238 274.932250976562 3154.478515625 0.24
5239 276.086181640625 35498.7421875 2.67
5240 293.112335205078 16164.1708984375 1.22
5241 310.14013671875 39121.29296875 2.95
5242 310.173400878906 6785.9521484375 0.51
5243
5244 RECORD_TITLE: MZ:310.1733 | RT:99.9 | grpid:390 | file:1 | adduct:NA
5245 MS$FOCUSED_ION: PRECURSOR_M/Z 310.173309326172
5246 AC$CHROMATOGRAPHY: RETENTION_TIME 99.89805
5247 XCMS groupid (grpid): 390
5248 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
5249 PK$NUM_PEAK: 11
5250 PK$PEAK: m/z int. rel.int.
5251 110.155097961426 2676.5810546875 0.85
5252 112.037208557129 93422.6875 29.64
5253 128.505966186523 2817.84057617188 0.89
5254 136.075531005859 6109.5654296875 1.94
5255 140.068084716797 6223.75146484375 1.97
5256 150.052597045898 58786.20703125 18.65
5257 211.104736328125 10040.5458984375 3.19
5258 221.125839233398 5832.0478515625 1.85
5259 239.136581420898 117392.2734375 37.25
5260 304.273651123047 2863.95190429688 0.91
5261 310.173461914062 315141.34375 100
5262
5263 RECORD_TITLE: MZ:310.1733 | RT:100.1 | grpid:390 | file:2 | adduct:NA
5264 MS$FOCUSED_ION: PRECURSOR_M/Z 310.173309326172
5265 AC$CHROMATOGRAPHY: RETENTION_TIME 100.10529
5266 XCMS groupid (grpid): 390
5267 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
5268 PK$NUM_PEAK: 20
5269 PK$PEAK: m/z int. rel.int.
5270 112.037353515625 76872.484375 23.39
5271 122.226097106934 2590.57788085938 0.79
5272 136.075698852539 2975.9716796875 0.91
5273 140.068496704102 13813.8818359375 4.2
5274 150.052734375 64153.66796875 19.52
5275 150.443908691406 2979.03173828125 0.91
5276 152.053649902344 6134.9091796875 1.87
5277 161.502365112305 2828.345703125 0.86
5278 211.104782104492 17736.466796875 5.4
5279 221.125762939453 5041.767578125 1.53
5280 231.580581665039 2973.04028320312 0.9
5281 234.454711914062 2736.16625976562 0.83
5282 239.136474609375 120187.484375 36.57
5283 241.37614440918 3378.51806640625 1.03
5284 245.100341796875 3069.955078125 0.93
5285 250.42936706543 2767.24926757812 0.84
5286 283.275482177734 3348.0849609375 1.02
5287 292.165405273438 3616.77392578125 1.1
5288 310.173583984375 328608.09375 100
5289 332.187194824219 2774.29077148438 0.84
5290
5291 RECORD_TITLE: MZ:311.1232 | RT:60.6 | grpid:391 | file:1 | adduct:NA
5292 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123199462891
5293 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
5294 XCMS groupid (grpid): 391
5295 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
5296 PK$NUM_PEAK: 22
5297 PK$PEAK: m/z int. rel.int.
5298 102.055458068848 76959.8515625 11.06
5299 107.049293518066 17190.248046875 2.47
5300 119.049499511719 59540.203125 8.55
5301 123.044303894043 60334.95703125 8.67
5302 125.070899963379 4262.61376953125 0.61
5303 130.049652099609 4640.02734375 0.67
5304 136.075744628906 696038.6875 100
5305 147.044006347656 43090.68359375 6.19
5306 148.060165405273 5060.16064453125 0.73
5307 148.084915161133 2965.43701171875 0.43
5308 153.065856933594 15198.3740234375 2.18
5309 159.057067871094 2885.26391601562 0.41
5310 165.054641723633 211866.109375 30.44
5311 182.081207275391 288312.28125 41.42
5312 192.803115844727 2815.35791015625 0.4
5313 202.085876464844 40063.30078125 5.76
5314 247.107452392578 215120.8125 30.91
5315 261.415008544922 3475.93676757812 0.5
5316 293.112396240234 32461.78125 4.66
5317 294.107330322266 3196.60620117188 0.46
5318 297.643768310547 3068.45141601562 0.44
5319 311.13720703125 3376.45483398438 0.49
5320
5321 RECORD_TITLE: MZ:311.1232 | RT:60.6 | grpid:391 | file:1 | adduct:NA
5322 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123229980469
5323 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
5324 XCMS groupid (grpid): 391
5325 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
5326 PK$NUM_PEAK: 32
5327 PK$PEAK: m/z int. rel.int.
5328 102.055267333984 25959.181640625 1.56
5329 103.05436706543 7600.23388671875 0.46
5330 107.049491882324 6836.66650390625 0.41
5331 109.065208435059 5418.91796875 0.33
5332 119.049354553223 371885.4375 22.41
5333 120.052780151367 7634.90185546875 0.46
5334 121.065139770508 9486.77734375 0.57
5335 123.044273376465 666841.75 40.19
5336 130.049957275391 285675.53125 17.22
5337 131.053817749023 35711.140625 2.15
5338 136.075714111328 1659194.25 100
5339 137.061065673828 4383.38623046875 0.26
5340 137.079177856445 113667.5234375 6.85
5341 147.043991088867 318522.1875 19.2
5342 147.076293945312 62146.0859375 3.75
5343 148.047470092773 6516.5263671875 0.39
5344 148.080047607422 35857.18359375 2.16
5345 151.880661010742 4251.25390625 0.26
5346 165.054595947266 1321395.125 79.64
5347 166.294631958008 4826.2314453125 0.29
5348 182.081146240234 536583.5625 32.34
5349 202.086196899414 256501.421875 15.46
5350 202.100662231445 5722.71240234375 0.34
5351 208.105499267578 5755.10595703125 0.35
5352 212.064331054688 61784.80859375 3.72
5353 248.091522216797 136433.484375 8.22
5354 248.334350585938 4942.72265625 0.3
5355 250.001190185547 4457.26806640625 0.27
5356 275.164428710938 4258.0537109375 0.26
5357 290.621398925781 4374.6171875 0.26
5358 294.096374511719 93190.0859375 5.62
5359 311.131652832031 58676.25390625 3.54
5360
5361 RECORD_TITLE: MZ:311.1233 | RT:60.8 | grpid:391 | file:2 | adduct:NA
5362 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123321533203
5363 AC$CHROMATOGRAPHY: RETENTION_TIME 60.766158
5364 XCMS groupid (grpid): 391
5365 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
5366 PK$NUM_PEAK: 26
5367 PK$PEAK: m/z int. rel.int.
5368 102.048942565918 4303.8115234375 0.76
5369 102.055313110352 74308.8984375 13.2
5370 107.049201965332 18898.404296875 3.36
5371 114.61727142334 2876.46118164062 0.51
5372 119.049339294434 51428.6875 9.13
5373 119.307312011719 3252.21557617188 0.58
5374 123.044212341309 51497.53125 9.15
5375 125.071250915527 6366.970703125 1.13
5376 134.996307373047 3666.89208984375 0.65
5377 136.075714111328 563078.1875 100
5378 147.043991088867 39670.6875 7.05
5379 153.065795898438 16919.931640625 3
5380 155.041900634766 2950.26489257812 0.52
5381 165.040451049805 6191.5 1.1
5382 165.054611206055 193864.90625 34.43
5383 173.486709594727 3112.88696289062 0.55
5384 182.081207275391 279716.875 49.68
5385 202.086212158203 43266.203125 7.68
5386 212.546920776367 3294.35961914062 0.59
5387 215.030548095703 2844.96044921875 0.51
5388 219.112503051758 3053.4462890625 0.54
5389 225.296691894531 3369.232421875 0.6
5390 247.107391357422 206649.390625 36.7
5391 266.758697509766 3608.98876953125 0.64
5392 293.114105224609 29779.12890625 5.29
5393 311.138702392578 3576.6796875 0.64
5394
5395 RECORD_TITLE: MZ:311.1233 | RT:60.8 | grpid:391 | file:2 | adduct:NA
5396 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123321533203
5397 AC$CHROMATOGRAPHY: RETENTION_TIME 60.766158
5398 XCMS groupid (grpid): 391
5399 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
5400 PK$NUM_PEAK: 28
5401 PK$PEAK: m/z int. rel.int.
5402 102.055397033691 19171.626953125 2.03
5403 107.049255371094 4313.7041015625 0.46
5404 119.049407958984 234709.6875 24.8
5405 120.052795410156 13018.21875 1.38
5406 121.065002441406 12987.8896484375 1.37
5407 123.044296264648 365201.78125 38.58
5408 130.050018310547 172159.390625 18.19
5409 131.053527832031 22450.779296875 2.37
5410 136.075729370117 946540.9375 100
5411 137.060455322266 3380.46362304688 0.36
5412 137.079238891602 73919.7890625 7.81
5413 147.044006347656 192535.203125 20.34
5414 147.076248168945 30451.986328125 3.22
5415 148.079696655273 18641.900390625 1.97
5416 165.054626464844 735653.75 77.72
5417 176.294235229492 3482.40258789062 0.37
5418 182.081192016602 307750.375 32.51
5419 202.08625793457 142459.71875 15.05
5420 208.10578918457 6299.55322265625 0.67
5421 212.064117431641 20118.21875 2.13
5422 220.097061157227 4142.263671875 0.44
5423 246.04460144043 4092.14892578125 0.43
5424 247.108047485352 3668.5224609375 0.39
5425 248.091094970703 87041.5234375 9.2
5426 294.096649169922 58689.56640625 6.2
5427 311.13134765625 28442.384765625 3
5428 313.788848876953 3409.77734375 0.36
5429 320.026641845703 3267.57104492188 0.35
5430
5431 RECORD_TITLE: MZ:313.1752 | RT:70.5 | grpid:397 | file:1 | adduct:NA
5432 MS$FOCUSED_ION: PRECURSOR_M/Z 313.175231933594
5433 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
5434 XCMS groupid (grpid): 397
5435 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
5436 PK$NUM_PEAK: 12
5437 PK$PEAK: m/z int. rel.int.
5438 101.695213317871 3385.59912109375 42.51
5439 123.04426574707 3538.955078125 44.44
5440 126.253456115723 3662.13037109375 45.98
5441 136.07536315918 5355.38623046875 67.25
5442 145.595932006836 3384.28491210938 42.5
5443 165.05485534668 7963.8818359375 100
5444 182.080932617188 4217.93798828125 52.96
5445 183.308929443359 3979.28833007812 49.97
5446 190.214126586914 3634.75854492188 45.64
5447 275.897308349609 4505.84912109375 56.58
5448 313.157958984375 4618.80029296875 58
5449 324.759063720703 3623.89794921875 45.5
5450
5451 RECORD_TITLE: MZ:313.1753 | RT:70.6 | grpid:397 | file:2 | adduct:NA
5452 MS$FOCUSED_ION: PRECURSOR_M/Z 313.175262451172
5453 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
5454 XCMS groupid (grpid): 397
5455 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
5456 PK$NUM_PEAK: 11
5457 PK$PEAK: m/z int. rel.int.
5458 101.525428771973 4244.95068359375 26.63
5459 119.048828125 4152.005859375 26.04
5460 123.043998718262 4032.08984375 25.29
5461 124.907073974609 4038.091796875 25.33
5462 130.359146118164 3944.45581054688 24.74
5463 136.075454711914 9064.216796875 56.86
5464 150.716735839844 4027.36254882812 25.26
5465 165.054809570312 15942.01171875 100
5466 285.324310302734 4988.541015625 31.29
5467 313.157501220703 6084.83349609375 38.17
5468 329.386474609375 3902.72241210938 24.48
5469
5470 RECORD_TITLE: MZ:317.1815 | RT:69.2 | grpid:407 | file:2 | adduct:NA
5471 MS$FOCUSED_ION: PRECURSOR_M/Z 317.181549072266
5472 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026
5473 XCMS groupid (grpid): 407
5474 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
5475 PK$NUM_PEAK: 38
5476 PK$PEAK: m/z int. rel.int.
5477 100.000617980957 2764.93823242188 1.39
5478 101.071342468262 52776.33203125 26.46
5479 110.060340881348 24591.759765625 12.33
5480 116.03458404541 7157.07080078125 3.59
5481 118.086532592773 152523.0625 76.46
5482 125.355590820312 2952.05908203125 1.48
5483 127.08674621582 14919.6650390625 7.48
5484 129.065933227539 16939.873046875 8.49
5485 129.10237121582 7230.80224609375 3.62
5486 129.56950378418 3229.58862304688 1.62
5487 131.117965698242 30788.45703125 15.43
5488 133.050811767578 7192.8984375 3.61
5489 133.060806274414 179811.671875 90.14
5490 138.091247558594 16915.5078125 8.48
5491 143.117614746094 6017.39697265625 3.02
5492 154.09748840332 199481.4375 100
5493 154.110397338867 6653.892578125 3.34
5494 155.015762329102 4930.830078125 2.47
5495 155.081466674805 134560.96875 67.46
5496 155.117370605469 11757.0791015625 5.89
5497 157.133438110352 94024.890625 47.13
5498 172.10791015625 36266.9609375 18.18
5499 182.092483520508 98820.796875 49.54
5500 182.128387451172 56813.08203125 28.48
5501 183.076568603516 32172.50390625 16.13
5502 183.112655639648 61549.1640625 30.85
5503 185.128265380859 24880.546875 12.47
5504 186.087173461914 34429.53125 17.26
5505 187.071228027344 90435.7109375 45.34
5506 189.123641967773 17734.556640625 8.89
5507 200.103057861328 19847.759765625 9.95
5508 200.138961791992 14177.5244140625 7.11
5509 204.097778320312 75055.6953125 37.63
5510 208.096878051758 5119.6318359375 2.57
5511 210.124572753906 14695.6591796875 7.37
5512 225.123199462891 4797.7587890625 2.41
5513 245.35807800293 3679.95971679688 1.84
5514 299.171508789062 68947.8515625 34.56
5515
5516 RECORD_TITLE: MZ:317.1816 | RT:69.2 | grpid:407 | file:2 | adduct:NA
5517 MS$FOCUSED_ION: PRECURSOR_M/Z 317.181579589844
5518 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026
5519 XCMS groupid (grpid): 407
5520 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
5521 PK$NUM_PEAK: 31
5522 PK$PEAK: m/z int. rel.int.
5523 111.924682617188 2987.87060546875 3.08
5524 113.071136474609 3521.54345703125 3.63
5525 113.107749938965 4745.8115234375 4.89
5526 124.039489746094 95420.796875 98.42
5527 124.0751953125 5830.203125 6.01
5528 129.101776123047 3119.015625 3.22
5529 131.11848449707 4818.95849609375 4.97
5530 138.091110229492 6620.54248046875 6.83
5531 141.065505981445 5540.62353515625 5.71
5532 141.102127075195 18097.263671875 18.67
5533 141.112274169922 3000.49243164062 3.09
5534 143.118316650391 3364.10595703125 3.47
5535 145.060546875 39804.20703125 41.05
5536 155.11799621582 6513.82421875 6.72
5537 155.152099609375 3026.45239257812 3.12
5538 158.092193603516 6244.7109375 6.44
5539 169.060424804688 5067.861328125 5.23
5540 170.044631958008 96956.9140625 100
5541 178.415512084961 2798.56494140625 2.89
5542 183.112548828125 38242.24609375 39.44
5543 186.087158203125 13992.484375 14.43
5544 187.071395874023 86284.703125 88.99
5545 196.948913574219 2996.55834960938 3.09
5546 200.139266967773 18511.640625 19.09
5547 201.124221801758 4613.8994140625 4.76
5548 204.09782409668 78093.296875 80.54
5549 211.107757568359 18789.5859375 19.38
5550 228.134841918945 26519.537109375 27.35
5551 255.133773803711 6747.7666015625 6.96
5552 272.159423828125 10641.6845703125 10.98
5553 317.116455078125 4209.64306640625 4.34
5554
5555 RECORD_TITLE: MZ:320.1811 | RT:62.9 | grpid:415 | file:1 | adduct:NA
5556 MS$FOCUSED_ION: PRECURSOR_M/Z 320.181091308594
5557 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
5558 XCMS groupid (grpid): 415
5559 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
5560 PK$NUM_PEAK: 30
5561 PK$PEAK: m/z int. rel.int.
5562 101.071365356445 281855.375 20.7
5563 101.206703186035 3570.3681640625 0.26
5564 102.055252075195 27374.044921875 2.01
5565 108.080657958984 4892.19140625 0.36
5566 110.096794128418 54158.46875 3.98
5567 110.366577148438 3414.05200195312 0.25
5568 112.076057434082 25181.931640625 1.85
5569 112.1123046875 27374.921875 2.01
5570 120.065795898438 58136.41796875 4.27
5571 122.827262878418 3484.9326171875 0.26
5572 128.107086181641 210197.671875 15.44
5573 129.102355957031 82072.0234375 6.03
5574 130.049896240234 16937.451171875 1.24
5575 138.091171264648 7357.27392578125 0.54
5576 142.122650146484 7350.7763671875 0.54
5577 155.117385864258 29359.177734375 2.16
5578 157.097015380859 3848.41821289062 0.28
5579 173.128433227539 1361521.5 100
5580 185.092910766602 3295.83618164062 0.24
5581 187.14387512207 13825.490234375 1.02
5582 189.085006713867 4207.75341796875 0.31
5583 196.677001953125 3836.27905273438 0.28
5584 201.123336791992 135561.265625 9.96
5585 201.141998291016 4870.205078125 0.36
5586 207.098205566406 13862.3974609375 1.02
5587 219.133499145508 21399.53125 1.57
5588 221.113983154297 5093.689453125 0.37
5589 241.118682861328 6213.60546875 0.46
5590 259.129089355469 6648.86767578125 0.49
5591 302.170257568359 15380.2099609375 1.13
5592
5593 RECORD_TITLE: MZ:320.181 | RT:62.9 | grpid:415 | file:1 | adduct:NA
5594 MS$FOCUSED_ION: PRECURSOR_M/Z 320.181030273438
5595 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
5596 XCMS groupid (grpid): 415
5597 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
5598 PK$NUM_PEAK: 34
5599 PK$PEAK: m/z int. rel.int.
5600 101.071380615234 2992.677734375 1.5
5601 110.071418762207 3555.12036132812 1.78
5602 112.075950622559 47222.296875 23.68
5603 113.071319580078 5805.10498046875 2.91
5604 118.08650970459 23935.267578125 12
5605 130.086380004883 199416.578125 100
5606 140.070541381836 5268.96630859375 2.64
5607 141.065765380859 4294.599609375 2.15
5608 144.101974487305 3663.02099609375 1.84
5609 145.727447509766 2849.14697265625 1.43
5610 155.1181640625 6593.67626953125 3.31
5611 155.306137084961 2754.38598632812 1.38
5612 156.077651977539 3957.36669921875 1.98
5613 157.097442626953 49847.84375 25
5614 159.076278686523 6903.923828125 3.46
5615 165.269470214844 2941.64770507812 1.48
5616 173.128311157227 19430.81640625 9.74
5617 175.107727050781 91529.421875 45.9
5618 183.112777709961 4876.37744140625 2.45
5619 185.092224121094 16714.18359375 8.38
5620 201.123519897461 11626.5556640625 5.83
5621 203.102630615234 43762.265625 21.95
5622 206.069625854492 3313.53002929688 1.66
5623 212.083724975586 2866.78637695312 1.44
5624 219.133590698242 34031.0390625 17.07
5625 224.081085205078 4853.96435546875 2.43
5626 229.116897583008 2883.51318359375 1.45
5627 237.601058959961 2892.41748046875 1.45
5628 258.146148681641 25527.23828125 12.8
5629 263.309234619141 3296.20361328125 1.65
5630 304.179077148438 2929.642578125 1.47
5631 307.448608398438 2918.53735351562 1.46
5632 320.157135009766 5962.02001953125 2.99
5633 343.174377441406 4363.37353515625 2.19
5634
5635 RECORD_TITLE: MZ:320.1811 | RT:63.1 | grpid:415 | file:2 | adduct:NA
5636 MS$FOCUSED_ION: PRECURSOR_M/Z 320.181121826172
5637 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
5638 XCMS groupid (grpid): 415
5639 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
5640 PK$NUM_PEAK: 32
5641 PK$PEAK: m/z int. rel.int.
5642 101.071395874023 307345.34375 20
5643 102.055290222168 22224.041015625 1.45
5644 108.081634521484 10953.9453125 0.71
5645 110.096832275391 50952.4140625 3.32
5646 112.07592010498 23934.275390625 1.56
5647 112.112701416016 25964.544921875 1.69
5648 112.67554473877 3376.37451171875 0.22
5649 120.065811157227 55594.7109375 3.62
5650 128.10710144043 230023.0625 14.97
5651 128.354934692383 3170.56494140625 0.21
5652 129.102340698242 105016.234375 6.83
5653 130.049789428711 14120.724609375 0.92
5654 138.090942382812 13147.5576171875 0.86
5655 142.122909545898 6801.337890625 0.44
5656 146.079727172852 3270.75537109375 0.21
5657 155.118057250977 32112.998046875 2.09
5658 156.100448608398 3721.38208007812 0.24
5659 157.096954345703 3435.56567382812 0.22
5660 173.128479003906 1536714.625 100
5661 185.091918945312 4123.60888671875 0.27
5662 185.871612548828 3396.39013671875 0.22
5663 187.072006225586 5646.04931640625 0.37
5664 187.14453125 13237.7275390625 0.86
5665 201.123306274414 163868.921875 10.66
5666 206.911346435547 3781.48364257812 0.25
5667 207.097763061523 12926.41796875 0.84
5668 219.133941650391 16841.45703125 1.1
5669 259.127563476562 6199.59521484375 0.4
5670 265.652374267578 3211.76806640625 0.21
5671 276.698638916016 3204.525390625 0.21
5672 279.226867675781 3227.61767578125 0.21
5673 302.171600341797 14686.783203125 0.96
5674
5675 RECORD_TITLE: MZ:320.1811 | RT:63.1 | grpid:415 | file:2 | adduct:NA
5676 MS$FOCUSED_ION: PRECURSOR_M/Z 320.181060791016
5677 AC$CHROMATOGRAPHY: RETENTION_TIME 63.078168
5678 XCMS groupid (grpid): 415
5679 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
5680 PK$NUM_PEAK: 30
5681 PK$PEAK: m/z int. rel.int.
5682 100.63224029541 2963.869140625 1.38
5683 101.071441650391 4505.61083984375 2.09
5684 110.07160949707 5812.294921875 2.7
5685 112.076026916504 43871.58984375 20.38
5686 113.071075439453 3899.54760742188 1.81
5687 118.086494445801 18225.576171875 8.47
5688 130.050338745117 4319.12646484375 2.01
5689 130.086288452148 215253.265625 100
5690 131.081161499023 3706.05786132812 1.72
5691 136.075912475586 3415.15625 1.59
5692 141.066040039062 5142.6689453125 2.39
5693 144.102233886719 3282.51245117188 1.52
5694 155.116928100586 3101.03540039062 1.44
5695 156.076416015625 4794.39697265625 2.23
5696 157.097061157227 46115.6640625 21.42
5697 159.07682800293 12444.0556640625 5.78
5698 169.59992980957 2906.36572265625 1.35
5699 171.077926635742 3279.56762695312 1.52
5700 173.128280639648 27942.880859375 12.98
5701 175.107559204102 105894.828125 49.2
5702 183.112289428711 5501.28271484375 2.56
5703 185.092300415039 11217.31640625 5.21
5704 185.542449951172 2855.73461914062 1.33
5705 201.123809814453 16164.91015625 7.51
5706 203.103271484375 37406.94921875 17.38
5707 219.134399414062 39073.5 18.15
5708 224.080871582031 4288.7607421875 1.99
5709 258.145782470703 27850.513671875 12.94
5710 291.824340820312 2872.27758789062 1.33
5711 342.055236816406 3642.53344726562 1.69
5712
5713 RECORD_TITLE: MZ:323.0384 | RT:83.4 | grpid:423 | file:1 | adduct:NA
5714 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038360595703
5715 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
5716 XCMS groupid (grpid): 423
5717 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
5718 PK$NUM_PEAK: 4
5719 PK$PEAK: m/z int. rel.int.
5720 129.365707397461 3141.83325195312 52.63
5721 155.72932434082 2785.9228515625 46.67
5722 190.997634887695 3309.103515625 55.44
5723 323.039398193359 5969.2158203125 100
5724
5725 RECORD_TITLE: MZ:323.0384 | RT:84.4 | grpid:423 | file:2 | adduct:NA
5726 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038360595703
5727 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529
5728 XCMS groupid (grpid): 423
5729 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
5730 PK$NUM_PEAK: 7
5731 PK$PEAK: m/z int. rel.int.
5732 128.50553894043 3386.35693359375 25.58
5733 153.065856933594 2935.0458984375 22.17
5734 179.621505737305 2628.43286132812 19.86
5735 190.996322631836 6637.37841796875 50.14
5736 256.982543945312 3841.45336914062 29.02
5737 323.039276123047 13236.58203125 100
5738 344.520050048828 3327.75537109375 25.14
5739
5740 RECORD_TITLE: MZ:323.0383 | RT:84.4 | grpid:423 | file:2 | adduct:NA
5741 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038269042969
5742 AC$CHROMATOGRAPHY: RETENTION_TIME 84.41529
5743 XCMS groupid (grpid): 423
5744 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
5745 PK$NUM_PEAK: 9
5746 PK$PEAK: m/z int. rel.int.
5747 106.13370513916 3051.279296875 57.74
5748 137.635299682617 2781.98217773438 52.65
5749 144.017776489258 2624.34545898438 49.66
5750 174.750671386719 2664.54467773438 50.42
5751 211.282440185547 2709.78198242188 51.28
5752 212.091339111328 2775.75756835938 52.53
5753 222.567947387695 2769.4775390625 52.41
5754 305.012542724609 5284.28857421875 100
5755 348.558624267578 3066.99365234375 58.04
5756
5757 RECORD_TITLE: MZ:326.1472 | RT:97.7 | grpid:429 | file:2 | adduct:NA
5758 MS$FOCUSED_ION: PRECURSOR_M/Z 326.147247314453
5759 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058
5760 XCMS groupid (grpid): 429
5761 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
5762 PK$NUM_PEAK: 8
5763 PK$PEAK: m/z int. rel.int.
5764 110.071594238281 18136.025390625 100
5765 111.771446228027 2785.8037109375 15.36
5766 117.990272521973 2784.25244140625 15.35
5767 156.076690673828 14272.5439453125 78.7
5768 165.825180053711 2898.11499023438 15.98
5769 202.852157592773 3820.03295898438 21.06
5770 255.132080078125 4374.06005859375 24.12
5771 309.125244140625 6484.82861328125 35.76
5772
5773 RECORD_TITLE: MZ:332.1812 | RT:65.9 | grpid:443 | file:1 | adduct:NA
5774 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181243896484
5775 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
5776 XCMS groupid (grpid): 443
5777 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
5778 PK$NUM_PEAK: 18
5779 PK$PEAK: m/z int. rel.int.
5780 100.559684753418 3718.64868164062 2.77
5781 102.05542755127 26123.17578125 19.49
5782 116.071006774902 13162.55859375 9.82
5783 120.065765380859 12087.9765625 9.02
5784 130.049896240234 28237.330078125 21.07
5785 148.060409545898 99050.71875 73.9
5786 157.133590698242 88280.25 65.86
5787 171.149139404297 134042.515625 100
5788 185.0927734375 6317.00146484375 4.71
5789 185.128753662109 28217.166015625 21.05
5790 199.144180297852 18616.892578125 13.89
5791 201.087066650391 3843.51318359375 2.87
5792 203.150253295898 18795.044921875 14.02
5793 215.818923950195 3423.68896484375 2.55
5794 219.097274780273 66659.25 49.73
5795 233.113525390625 19939.693359375 14.88
5796 316.752319335938 3677.53686523438 2.74
5797 332.191650390625 6762.85791015625 5.05
5798
5799 RECORD_TITLE: MZ:332.1811 | RT:65.9 | grpid:443 | file:1 | adduct:NA
5800 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181060791016
5801 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
5802 XCMS groupid (grpid): 443
5803 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
5804 PK$NUM_PEAK: 15
5805 PK$PEAK: m/z int. rel.int.
5806 102.05541229248 52506.98828125 44.84
5807 109.076324462891 6153.2685546875 5.26
5808 136.087371826172 3486.95043945312 2.98
5809 148.061279296875 4741.111328125 4.05
5810 155.081741333008 19205.33984375 16.4
5811 157.1337890625 15019.685546875 12.83
5812 169.058395385742 5759.0107421875 4.92
5813 183.07649230957 3817.49682617188 3.26
5814 201.0869140625 117091.9296875 100
5815 201.104263305664 6399.53955078125 5.47
5816 204.113250732422 3334.80444335938 2.85
5817 215.138977050781 87088.8203125 74.38
5818 219.097640991211 11436.181640625 9.77
5819 243.134414672852 26365.50390625 22.52
5820 318.824340820312 3342.03344726562 2.85
5821
5822 RECORD_TITLE: MZ:332.181 | RT:65.9 | grpid:443 | file:1 | adduct:NA
5823 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181030273438
5824 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
5825 XCMS groupid (grpid): 443
5826 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
5827 PK$NUM_PEAK: 21
5828 PK$PEAK: m/z int. rel.int.
5829 102.055519104004 6797.51953125 6.65
5830 102.420440673828 2608.35546875 2.55
5831 109.076461791992 2799.908203125 2.74
5832 118.086524963379 44938 43.93
5833 127.08683013916 16526.87890625 16.16
5834 129.065704345703 13359.6865234375 13.06
5835 142.086181640625 12904.6171875 12.62
5836 143.117889404297 4039.60693359375 3.95
5837 148.836090087891 2871.474609375 2.81
5838 152.070220947266 19868.1640625 19.42
5839 169.097213745117 55278.6171875 54.04
5840 173.092239379883 6543.8251953125 6.4
5841 187.10758972168 102290.8046875 100
5842 194.981781005859 3355.03881835938 3.28
5843 197.128479003906 28704.4921875 28.06
5844 198.076065063477 21773.828125 21.29
5845 215.102691650391 51711.16015625 50.55
5846 215.137771606445 21268.103515625 20.79
5847 233.112884521484 66269.2890625 64.79
5848 259.901397705078 3126.96142578125 3.06
5849 265.669219970703 3109.36840820312 3.04
5850
5851 RECORD_TITLE: MZ:332.1002 | RT:127.7 | grpid:443 | file:1 | adduct:NA
5852 MS$FOCUSED_ION: PRECURSOR_M/Z 332.100189208984
5853 AC$CHROMATOGRAPHY: RETENTION_TIME 127.720194
5854 XCMS groupid (grpid): 443
5855 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
5856 PK$NUM_PEAK: 5
5857 PK$PEAK: m/z int. rel.int.
5858 124.921501159668 2787.30419921875 82.57
5859 130.83171081543 2762.00854492188 81.83
5860 136.59423828125 2854.00708007812 84.55
5861 145.657409667969 2890.59912109375 85.63
5862 215.693115234375 3375.4921875 100
5863
5864 RECORD_TITLE: MZ:332.1812 | RT:66.1 | grpid:443 | file:2 | adduct:NA
5865 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181213378906
5866 AC$CHROMATOGRAPHY: RETENTION_TIME 66.147648
5867 XCMS groupid (grpid): 443
5868 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
5869 PK$NUM_PEAK: 21
5870 PK$PEAK: m/z int. rel.int.
5871 102.055389404297 43917.640625 27.43
5872 116.071266174316 3441.60864257812 2.15
5873 120.066108703613 6721.34130859375 4.2
5874 130.049896240234 44563.1484375 27.84
5875 140.071151733398 4148.013671875 2.59
5876 140.829498291016 3129.73681640625 1.96
5877 148.060455322266 145551.5625 90.92
5878 157.133605957031 146843.640625 91.73
5879 157.146484375 5521.52978515625 3.45
5880 171.14924621582 160079.421875 100
5881 184.060195922852 4940.064453125 3.09
5882 185.09196472168 5715.46435546875 3.57
5883 185.128387451172 36109.0546875 22.56
5884 199.144058227539 17213.208984375 10.75
5885 201.087432861328 12005.2353515625 7.5
5886 203.150924682617 6211.09521484375 3.88
5887 219.097793579102 77444.078125 48.38
5888 227.102386474609 3936.34204101562 2.46
5889 233.113830566406 20265.533203125 12.66
5890 298.115844726562 3825.31762695312 2.39
5891 332.199829101562 3429.04418945312 2.14
5892
5893 RECORD_TITLE: MZ:332.1811 | RT:66.1 | grpid:443 | file:2 | adduct:NA
5894 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181121826172
5895 AC$CHROMATOGRAPHY: RETENTION_TIME 66.147648
5896 XCMS groupid (grpid): 443
5897 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
5898 PK$NUM_PEAK: 27
5899 PK$PEAK: m/z int. rel.int.
5900 102.055480957031 11927.3154296875 9.12
5901 105.358688354492 2841.67114257812 2.17
5902 109.076042175293 3352.17016601562 2.56
5903 109.422027587891 2987.10595703125 2.28
5904 118.086517333984 51992.14453125 39.76
5905 124.075668334961 4488.03173828125 3.43
5906 127.086639404297 20077.3359375 15.35
5907 129.066329956055 18427.6796875 14.09
5908 130.049621582031 3793.5986328125 2.9
5909 135.495620727539 3620.70703125 2.77
5910 142.086608886719 12002.59765625 9.18
5911 143.117889404297 12222.8271484375 9.35
5912 152.070755004883 19160.861328125 14.65
5913 155.081619262695 3889.33154296875 2.97
5914 157.133712768555 5972.533203125 4.57
5915 169.097152709961 60246.09765625 46.08
5916 173.091720581055 13068.966796875 9.99
5917 174.117126464844 3465.36962890625 2.65
5918 187.107635498047 130756.265625 100
5919 197.128967285156 38092.42578125 29.13
5920 198.07633972168 20238.03515625 15.48
5921 211.571395874023 3015.64916992188 2.31
5922 215.10237121582 65438.9921875 50.05
5923 215.138122558594 29687.029296875 22.7
5924 233.113311767578 68994.71875 52.77
5925 316.371520996094 3379.04663085938 2.58
5926 347.046173095703 3459.23193359375 2.65
5927
5928 RECORD_TITLE: MZ:332.1003 | RT:128 | grpid:443 | file:2 | adduct:NA
5929 MS$FOCUSED_ION: PRECURSOR_M/Z 332.100311279297
5930 AC$CHROMATOGRAPHY: RETENTION_TIME 127.98057
5931 XCMS groupid (grpid): 443
5932 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
5933 PK$NUM_PEAK: 6
5934 PK$PEAK: m/z int. rel.int.
5935 107.337799072266 3200.95288085938 100
5936 121.272087097168 2818.72631835938 88.06
5937 140.474029541016 2970.421875 92.8
5938 180.650238037109 3080.52490234375 96.24
5939 262.043762207031 2794.6884765625 87.31
5940 353.14501953125 3135.12060546875 97.94
5941
5942 RECORD_TITLE: MZ:334.1393 | RT:121.6 | grpid:450 | file:1 | adduct:NA
5943 MS$FOCUSED_ION: PRECURSOR_M/Z 334.139282226562
5944 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
5945 XCMS groupid (grpid): 450
5946 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
5947 PK$NUM_PEAK: 30
5948 PK$PEAK: m/z int. rel.int.
5949 102.055374145508 34924.125 6.12
5950 115.054656982422 6235.50390625 1.09
5951 117.057525634766 7535.74072265625 1.32
5952 117.070014953613 3981.421875 0.7
5953 118.06526184082 3313.49340820312 0.58
5954 130.050109863281 5298.71533203125 0.93
5955 130.065170288086 154406.5 27.04
5956 132.08088684082 241756.265625 42.34
5957 132.654556274414 3404.462890625 0.6
5958 142.065338134766 21583.1640625 3.78
5959 144.080795288086 226135.8125 39.61
5960 146.03205871582 3363.439453125 0.59
5961 148.061050415039 5300.45068359375 0.93
5962 159.091644287109 570973.625 100
5963 160.075546264648 34526.1875 6.05
5964 170.059982299805 211147.203125 36.98
5965 172.07551574707 4901.2236328125 0.86
5966 182.887130737305 3075.35620117188 0.54
5967 185.055389404297 3717.88793945312 0.65
5968 187.143936157227 3376.67846679688 0.59
5969 188.070907592773 6617.0166015625 1.16
5970 194.829803466797 3063.95654296875 0.54
5971 200.221343994141 3180.76538085938 0.56
5972 271.107147216797 3924.17333984375 0.69
5973 290.107299804688 6318.23876953125 1.11
5974 292.225799560547 2910.02954101562 0.51
5975 299.102294921875 15727.2548828125 2.75
5976 317.113159179688 89027.9609375 15.59
5977 326.211242675781 3113.96240234375 0.55
5978 347.064605712891 3606.46557617188 0.63
5979
5980 RECORD_TITLE: MZ:334.1393 | RT:121.6 | grpid:450 | file:1 | adduct:NA
5981 MS$FOCUSED_ION: PRECURSOR_M/Z 334.139251708984
5982 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
5983 XCMS groupid (grpid): 450
5984 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
5985 PK$NUM_PEAK: 13
5986 PK$PEAK: m/z int. rel.int.
5987 105.638916015625 2670.29809570312 18.95
5988 130.162689208984 3056.7685546875 21.69
5989 132.071838378906 3012.13842773438 21.38
5990 132.081344604492 6932.2431640625 49.2
5991 144.081237792969 3206.34838867188 22.76
5992 159.091720581055 14090.1435546875 100
5993 160.095016479492 10559.4853515625 74.94
5994 161.097595214844 4805.8994140625 34.11
5995 170.158843994141 3004.7626953125 21.33
5996 237.655975341797 2828.33325195312 20.07
5997 278.594848632812 3003.77319335938 21.32
5998 319.119873046875 3982.1943359375 28.26
5999 341.972106933594 3192.58032226562 22.66
6000
6001 RECORD_TITLE: MZ:334.1393 | RT:121.8 | grpid:450 | file:2 | adduct:NA
6002 MS$FOCUSED_ION: PRECURSOR_M/Z 334.139343261719
6003 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
6004 XCMS groupid (grpid): 450
6005 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
6006 PK$NUM_PEAK: 25
6007 PK$PEAK: m/z int. rel.int.
6008 102.039459228516 3126.5771484375 0.87
6009 102.05541229248 22925.572265625 6.37
6010 115.054595947266 4878.6552734375 1.36
6011 117.05744934082 4621.91650390625 1.28
6012 130.050003051758 4437.884765625 1.23
6013 130.065124511719 96286.6640625 26.76
6014 132.080841064453 156089.21875 43.37
6015 142.065338134766 25176.822265625 7
6016 142.121871948242 2997.10668945312 0.83
6017 144.08073425293 147070.765625 40.87
6018 156.029846191406 3091.78295898438 0.86
6019 159.091674804688 359873.875 100
6020 160.075439453125 19693.373046875 5.47
6021 170.059936523438 126897.40625 35.26
6022 175.081741333008 3287.94970703125 0.91
6023 185.056060791016 4413.828125 1.23
6024 187.143753051758 3404.30590820312 0.95
6025 188.07096862793 4698.71533203125 1.31
6026 211.62971496582 2979.23071289062 0.83
6027 243.971221923828 3058.2705078125 0.85
6028 267.561004638672 3180.29345703125 0.88
6029 275.105682373047 4434.3291015625 1.23
6030 290.108581542969 7415.12744140625 2.06
6031 299.102355957031 15771.7763671875 4.38
6032 317.112731933594 53765.765625 14.94
6033
6034 RECORD_TITLE: MZ:334.1392 | RT:121.8 | grpid:450 | file:2 | adduct:NA
6035 MS$FOCUSED_ION: PRECURSOR_M/Z 334.139221191406
6036 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
6037 XCMS groupid (grpid): 450
6038 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
6039 PK$NUM_PEAK: 10
6040 PK$PEAK: m/z int. rel.int.
6041 130.064987182617 3957.09008789062 23.93
6042 132.081146240234 5052.8193359375 30.56
6043 134.146469116211 3342.78857421875 20.22
6044 144.081100463867 6675.05908203125 40.37
6045 159.091766357422 16535.984375 100
6046 160.094833374023 12418.2783203125 75.1
6047 170.059799194336 3234.10571289062 19.56
6048 171.062759399414 3257.57153320312 19.7
6049 237.822662353516 3933.26025390625 23.79
6050 331.68310546875 3073.66259765625 18.59
6051
6052 RECORD_TITLE: MZ:335.0734 | RT:37.1 | grpid:451 | file:1 | adduct:NA
6053 MS$FOCUSED_ION: PRECURSOR_M/Z 335.073364257812
6054 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878
6055 XCMS groupid (grpid): 451
6056 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
6057 PK$NUM_PEAK: 23
6058 PK$PEAK: m/z int. rel.int.
6059 109.028854370117 77211.3671875 100
6060 112.417579650879 2861.51879882812 3.71
6061 116.994819641113 14928.2919921875 19.33
6062 120.833572387695 2670.53662109375 3.46
6063 124.93717956543 4491.90380859375 5.82
6064 127.038955688477 18605.169921875 24.1
6065 140.010711669922 17025.10546875 22.05
6066 142.948211669922 6705.46044921875 8.68
6067 145.049789428711 6557.4921875 8.49
6068 162.45671081543 3080.2978515625 3.99
6069 163.060287475586 22311.455078125 28.9
6070 164.930374145508 42782.25390625 55.41
6071 173.020812988281 63736.734375 82.55
6072 178.944793701172 22036.150390625 28.54
6073 215.009567260742 14709.431640625 19.05
6074 218.967132568359 51529.28515625 66.74
6075 236.957992553711 29484.544921875 38.19
6076 244.980163574219 4468.62158203125 5.79
6077 261.036590576172 47865.4765625 61.99
6078 273.154998779297 3246.16064453125 4.2
6079 276.924835205078 5296.65771484375 6.86
6080 316.950531005859 7445.36279296875 9.64
6081 335.071899414062 3603.01391601562 4.67
6082
6083 RECORD_TITLE: MZ:347.192 | RT:78 | grpid:479 | file:1 | adduct:NA
6084 MS$FOCUSED_ION: PRECURSOR_M/Z 347.192047119141
6085 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
6086 XCMS groupid (grpid): 479
6087 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
6088 PK$NUM_PEAK: 41
6089 PK$PEAK: m/z int. rel.int.
6090 101.071395874023 36722.35546875 38.71
6091 102.055473327637 12178.884765625 12.84
6092 104.107437133789 3611.51147460938 3.81
6093 106.050285339355 66337.3125 69.93
6094 116.034309387207 5426.02001953125 5.72
6095 117.102752685547 27565.560546875 29.06
6096 120.065902709961 29009.529296875 30.58
6097 126.055541992188 13872.5205078125 14.62
6098 129.066314697266 6067.94677734375 6.4
6099 129.102447509766 14015.0029296875 14.77
6100 130.050277709961 6952.18408203125 7.33
6101 131.118026733398 88652.1171875 93.45
6102 131.743316650391 3037.6884765625 3.2
6103 138.055160522461 25798.439453125 27.19
6104 138.091445922852 6596.6171875 6.95
6105 147.075805664062 5174.88916015625 5.45
6106 166.086776733398 19900.91015625 20.98
6107 173.128143310547 3893.62866210938 4.1
6108 182.128631591797 30412.494140625 32.06
6109 183.113128662109 33628.2265625 35.45
6110 183.127197265625 4881.974609375 5.15
6111 194.08171081543 3527.17700195312 3.72
6112 197.129364013672 3868.83959960938 4.08
6113 198.087432861328 3675.75659179688 3.87
6114 199.071380615234 18248.08203125 19.24
6115 200.139343261719 6621.89208984375 6.98
6116 208.097366333008 19597.248046875 20.66
6117 210.124145507812 4820.18994140625 5.08
6118 211.107498168945 7448.48388671875 7.85
6119 213.084991455078 5254.2373046875 5.54
6120 216.097595214844 94867.9609375 100
6121 217.081848144531 54060.87109375 56.99
6122 225.123306274414 20626.63671875 21.74
6123 228.134155273438 7546.26806640625 7.95
6124 230.114303588867 20103.36328125 21.19
6125 231.097717285156 5764.61865234375 6.08
6126 234.108108520508 13473.4130859375 14.2
6127 242.150268554688 25836.65625 27.23
6128 273.754791259766 3415.47680664062 3.6
6129 329.180480957031 4035.25463867188 4.25
6130 347.135772705078 4032.771484375 4.25
6131
6132 RECORD_TITLE: MZ:347.1921 | RT:78 | grpid:479 | file:1 | adduct:NA
6133 MS$FOCUSED_ION: PRECURSOR_M/Z 347.192077636719
6134 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
6135 XCMS groupid (grpid): 479
6136 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
6137 PK$NUM_PEAK: 32
6138 PK$PEAK: m/z int. rel.int.
6139 101.071617126465 5398.6298828125 0.58
6140 103.723625183105 3265.326171875 0.35
6141 111.991218566895 2874.86499023438 0.31
6142 113.259422302246 3109.1875 0.33
6143 118.086029052734 11762.2548828125 1.26
6144 119.081771850586 53567.3359375 5.73
6145 129.102493286133 6082.703125 0.65
6146 130.050003051758 17961.625 1.92
6147 131.117706298828 5159.43408203125 0.55
6148 133.060852050781 20302.984375 2.17
6149 136.06184387207 934707.875 100
6150 137.046966552734 4568.6171875 0.49
6151 140.070251464844 5176.26806640625 0.55
6152 142.1220703125 7424.966796875 0.79
6153 147.076477050781 32539.701171875 3.48
6154 167.910797119141 3329.25659179688 0.36
6155 183.113388061523 4327.50830078125 0.46
6156 184.108337402344 3478.05834960938 0.37
6157 187.144195556641 13290.1728515625 1.42
6158 195.076766967773 7138.642578125 0.76
6159 199.071472167969 6982.3671875 0.75
6160 202.115982055664 3711.18725585938 0.4
6161 212.10383605957 5277.38427734375 0.56
6162 216.096878051758 4186.36376953125 0.45
6163 217.082321166992 12990.05078125 1.39
6164 228.134292602539 7821.84130859375 0.84
6165 229.116607666016 4174.86865234375 0.45
6166 230.113189697266 12964.26171875 1.39
6167 234.108322143555 22444.685546875 2.4
6168 269.112457275391 13442.9560546875 1.44
6169 348.072723388672 3934.16088867188 0.42
6170 358.842193603516 3603.02954101562 0.39
6171
6172 RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:1 | adduct:NA
6173 MS$FOCUSED_ION: PRECURSOR_M/Z 347.19189453125
6174 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
6175 XCMS groupid (grpid): 479
6176 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
6177 PK$NUM_PEAK: 59
6178 PK$PEAK: m/z int. rel.int.
6179 101.071342468262 67131.6328125 17.67
6180 102.055252075195 18796.11328125 4.95
6181 106.050277709961 218794.21875 57.58
6182 107.104606628418 3064.73291015625 0.81
6183 111.055686950684 5306.08056640625 1.4
6184 112.039695739746 5410.03271484375 1.42
6185 113.071922302246 4417.6298828125 1.16
6186 113.107406616211 7651.3349609375 2.01
6187 114.091529846191 5093.830078125 1.34
6188 119.027992248535 6032.75927734375 1.59
6189 120.065956115723 40173.86328125 10.57
6190 124.075370788574 4468.697265625 1.18
6191 128.082244873047 4350.3779296875 1.14
6192 129.065994262695 243434.0625 64.07
6193 130.049896240234 130006.5703125 34.22
6194 133.060409545898 5034.31005859375 1.32
6195 136.039566040039 28325.84765625 7.46
6196 136.061645507812 90744.3984375 23.88
6197 138.091384887695 21720.21875 5.72
6198 141.066055297852 5526.537109375 1.45
6199 141.102294921875 26923.265625 7.09
6200 151.798751831055 3289.8720703125 0.87
6201 152.106582641602 33480.94140625 8.81
6202 154.049896240234 29585.576171875 7.79
6203 155.11784362793 6869.15380859375 1.81
6204 157.060882568359 18561.748046875 4.89
6205 159.015686035156 4429.44482421875 1.17
6206 169.133438110352 55480.6015625 14.6
6207 169.832992553711 3083.3857421875 0.81
6208 171.075607299805 24928.0234375 6.56
6209 175.071258544922 15648 4.12
6210 182.044784545898 8141.91845703125 2.14
6211 183.112915039062 74347.671875 19.57
6212 194.226165771484 4062.87719726562 1.07
6213 196.144393920898 379956.46875 100
6214 197.128433227539 314344.34375 82.73
6215 199.071014404297 33875.81640625 8.92
6216 200.05534362793 33817.63671875 8.9
6217 200.139053344727 27133.689453125 7.14
6218 201.124450683594 5969.89599609375 1.57
6219 211.107559204102 38467.1484375 10.12
6220 214.154907226562 130225.1640625 34.27
6221 216.097686767578 139561.578125 36.73
6222 217.081802368164 187585.0625 49.37
6223 218.983703613281 3276.4619140625 0.86
6224 224.139099121094 70138.0625 18.46
6225 225.123611450195 23002.673828125 6.05
6226 228.134658813477 36220.44140625 9.53
6227 234.108627319336 62702.76171875 16.5
6228 242.150985717773 8458.8427734375 2.23
6229 243.134872436523 3988.93627929688 1.05
6230 254.144836425781 4191.40625 1.1
6231 294.081909179688 3502.19140625 0.92
6232 311.171295166016 4969.04345703125 1.31
6233 312.155426025391 13118.77734375 3.45
6234 329.181610107422 60851.21484375 16.02
6235 330.166595458984 7788.13623046875 2.05
6236 337.523315429688 3762.87573242188 0.99
6237 347.136596679688 4138.767578125 1.09
6238
6239 RECORD_TITLE: MZ:347.1921 | RT:78 | grpid:479 | file:1 | adduct:NA
6240 MS$FOCUSED_ION: PRECURSOR_M/Z 347.192138671875
6241 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
6242 XCMS groupid (grpid): 479
6243 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
6244 PK$NUM_PEAK: 37
6245 PK$PEAK: m/z int. rel.int.
6246 101.071487426758 40989.35546875 34.36
6247 106.050384521484 64746.98046875 54.27
6248 120.065864562988 4761.80517578125 3.99
6249 121.520545959473 2847.18041992188 2.39
6250 129.066116333008 60496.7890625 50.71
6251 130.050064086914 23598.990234375 19.78
6252 130.669448852539 3460.10278320312 2.9
6253 133.060775756836 12427.3515625 10.42
6254 136.061584472656 27977.552734375 23.45
6255 142.122940063477 6189.60009765625 5.19
6256 143.117980957031 15174.6083984375 12.72
6257 145.9912109375 3175.48364257812 2.66
6258 147.076156616211 4811.203125 4.03
6259 152.107345581055 4193.61572265625 3.51
6260 154.049835205078 4187.4208984375 3.51
6261 157.061325073242 4259.90673828125 3.57
6262 159.076675415039 7720.0576171875 6.47
6263 169.133605957031 13385.06640625 11.22
6264 171.075302124023 4705.1201171875 3.94
6265 173.128509521484 17742.390625 14.87
6266 183.112686157227 21386.86328125 17.93
6267 187.144302368164 75211.1640625 63.04
6268 196.144546508789 119310.4921875 100
6269 196.161560058594 6113.5751953125 5.12
6270 197.128448486328 104142.390625 87.29
6271 199.070983886719 3278.1484375 2.75
6272 200.05534362793 5266.3837890625 4.41
6273 214.155090332031 32611.912109375 27.33
6274 215.13948059082 4107.84912109375 3.44
6275 216.098419189453 18995.390625 15.92
6276 217.081909179688 36514.08984375 30.6
6277 224.139236450195 13932.6943359375 11.68
6278 225.123077392578 4146.5458984375 3.48
6279 228.133529663086 2950.7197265625 2.47
6280 234.108062744141 13047.580078125 10.94
6281 291.422515869141 3581.61791992188 3
6282 329.181762695312 16518.06640625 13.84
6283
6284 RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2 | adduct:NA
6285 MS$FOCUSED_ION: PRECURSOR_M/Z 347.192016601562
6286 AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304
6287 XCMS groupid (grpid): 479
6288 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
6289 PK$NUM_PEAK: 41
6290 PK$PEAK: m/z int. rel.int.
6291 101.071472167969 45171.87890625 33.5
6292 102.055595397949 6679.82958984375 4.95
6293 105.658126831055 3707.39477539062 2.75
6294 106.050277709961 94428.2109375 70.02
6295 116.034446716309 5382.24560546875 3.99
6296 117.102355957031 22969.318359375 17.03
6297 119.081619262695 15858.53515625 11.76
6298 120.066009521484 41722.78515625 30.94
6299 126.055160522461 13486.7880859375 10
6300 129.066040039062 13209.2607421875 9.8
6301 129.102676391602 6650.53466796875 4.93
6302 130.050033569336 6798.6640625 5.04
6303 131.118011474609 134854.96875 100
6304 138.055084228516 22609.16015625 16.77
6305 138.091369628906 15092.345703125 11.19
6306 147.077117919922 3462.21313476562 2.57
6307 154.050765991211 5072.5625 3.76
6308 155.117828369141 4750.36962890625 3.52
6309 166.086135864258 24965.6328125 18.51
6310 171.076461791992 3248.8759765625 2.41
6311 182.128799438477 40382.1875 29.94
6312 183.112777709961 39353.09375 29.18
6313 195.076858520508 3728.78540039062 2.77
6314 198.087158203125 7683.8017578125 5.7
6315 199.071533203125 31779.052734375 23.57
6316 200.139190673828 17975.09765625 13.33
6317 208.096084594727 23380.4140625 17.34
6318 210.124420166016 6294.1494140625 4.67
6319 211.108596801758 4997.61572265625 3.71
6320 213.086563110352 4341.16455078125 3.22
6321 216.097839355469 120547.3359375 89.39
6322 217.081939697266 84208.7109375 62.44
6323 225.12385559082 34527.33984375 25.6
6324 228.13459777832 7211.38134765625 5.35
6325 230.114776611328 6686.7216796875 4.96
6326 231.098007202148 4702.59814453125 3.49
6327 234.108520507812 27310.677734375 20.25
6328 242.149551391602 36058.55078125 26.74
6329 329.181365966797 6031.48583984375 4.47
6330 347.132202148438 13041.052734375 9.67
6331 351.198883056641 3373.9384765625 2.5
6332
6333 RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2 | adduct:NA
6334 MS$FOCUSED_ION: PRECURSOR_M/Z 347.191955566406
6335 AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304
6336 XCMS groupid (grpid): 479
6337 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
6338 PK$NUM_PEAK: 22
6339 PK$PEAK: m/z int. rel.int.
6340 118.086494445801 7576.1259765625 0.8
6341 119.082153320312 26106.646484375 2.77
6342 130.049880981445 17185.96875 1.82
6343 131.117950439453 5408.10400390625 0.57
6344 133.060958862305 27915.302734375 2.96
6345 136.061828613281 943455.25 100
6346 140.070571899414 5643.03369140625 0.6
6347 142.123306274414 4116.3525390625 0.44
6348 147.076507568359 25436.30859375 2.7
6349 174.527114868164 3235.583984375 0.34
6350 183.112243652344 3094.64013671875 0.33
6351 183.399597167969 3205.13110351562 0.34
6352 187.144058227539 6450.958984375 0.68
6353 194.788650512695 3975.75512695312 0.42
6354 195.076263427734 5637.611328125 0.6
6355 199.070770263672 4166.3154296875 0.44
6356 216.098327636719 7582.521484375 0.8
6357 217.081878662109 13866.9384765625 1.47
6358 218.650161743164 3395.4833984375 0.36
6359 228.134613037109 4603.17626953125 0.49
6360 230.112823486328 12677.3818359375 1.34
6361 234.108779907227 24262.263671875 2.57
6362
6363 RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2 | adduct:NA
6364 MS$FOCUSED_ION: PRECURSOR_M/Z 347.192016601562
6365 AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304
6366 XCMS groupid (grpid): 479
6367 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
6368 PK$NUM_PEAK: 51
6369 PK$PEAK: m/z int. rel.int.
6370 101.071464538574 86710.421875 15.64
6371 102.055419921875 16750.51171875 3.02
6372 106.050262451172 326808.28125 58.94
6373 110.024299621582 4180.4189453125 0.75
6374 111.054672241211 4446.888671875 0.8
6375 112.03987121582 15317.3837890625 2.76
6376 113.071136474609 5033.79931640625 0.91
6377 113.107872009277 7782.1552734375 1.4
6378 119.027214050293 5185.5869140625 0.94
6379 120.065795898438 47101.57421875 8.49
6380 124.076080322266 8508.0908203125 1.53
6381 124.112075805664 3781.13989257812 0.68
6382 129.065963745117 336905.34375 60.76
6383 130.049957275391 153014.78125 27.6
6384 133.06120300293 4344.95849609375 0.78
6385 136.039505004883 41360.9375 7.46
6386 136.061737060547 77739.6875 14.02
6387 138.090881347656 25728.29296875 4.64
6388 141.066192626953 19321.017578125 3.48
6389 141.10237121582 25214.966796875 4.55
6390 152.106796264648 44305.04296875 7.99
6391 154.049896240234 38068.2109375 6.87
6392 155.117980957031 19165.912109375 3.46
6393 157.060729980469 32097.42578125 5.79
6394 169.133544921875 71929.4453125 12.97
6395 171.075973510742 31011.087890625 5.59
6396 173.128509521484 4554.48291015625 0.82
6397 175.070938110352 34309.6171875 6.19
6398 182.044403076172 6395.119140625 1.15
6399 183.112976074219 83536.6484375 15.07
6400 196.144378662109 554486.625 100
6401 197.128356933594 462486.3125 83.41
6402 199.071243286133 54419.57421875 9.81
6403 200.055435180664 47453.04296875 8.56
6404 200.139434814453 25883.7109375 4.67
6405 201.124267578125 5971.03466796875 1.08
6406 211.107833862305 49542.984375 8.93
6407 214.154830932617 220224.4375 39.72
6408 216.097778320312 174523.84375 31.47
6409 217.081726074219 241583.046875 43.57
6410 219.135192871094 7421.40869140625 1.34
6411 224.13932800293 100327.328125 18.09
6412 225.122940063477 34235.1484375 6.17
6413 228.133651733398 48658.98046875 8.78
6414 234.107971191406 83230.9140625 15.01
6415 242.149429321289 16705.0546875 3.01
6416 243.133178710938 7099.02587890625 1.28
6417 311.170501708984 15094.2666015625 2.72
6418 312.156188964844 22827.654296875 4.12
6419 329.181121826172 67683.03125 12.21
6420 330.1669921875 13961.8564453125 2.52
6421
6422 RECORD_TITLE: MZ:347.192 | RT:78.2 | grpid:479 | file:2 | adduct:NA
6423 MS$FOCUSED_ION: PRECURSOR_M/Z 347.192047119141
6424 AC$CHROMATOGRAPHY: RETENTION_TIME 78.227304
6425 XCMS groupid (grpid): 479
6426 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
6427 PK$NUM_PEAK: 26
6428 PK$PEAK: m/z int. rel.int.
6429 101.07154083252 23334.921875 33.47
6430 106.05061340332 21394.607421875 30.69
6431 120.065376281738 4280.36767578125 6.14
6432 129.065979003906 17099.861328125 24.53
6433 129.102569580078 5942.06787109375 8.52
6434 130.050064086914 69717.953125 100
6435 133.060745239258 7111.97705078125 10.2
6436 136.061492919922 23103.876953125 33.14
6437 142.122909545898 4139.17333984375 5.94
6438 143.117935180664 6136.169921875 8.8
6439 147.076324462891 48777.5234375 69.96
6440 152.10758972168 2652.5576171875 3.8
6441 159.076309204102 3894.65112304688 5.59
6442 159.117523193359 3153.248046875 4.52
6443 169.133316040039 5803.83984375 8.32
6444 173.128433227539 50936.1328125 73.06
6445 183.112915039062 5503.88525390625 7.89
6446 187.144149780273 46521.71484375 66.73
6447 196.144607543945 42587.3203125 61.09
6448 197.127639770508 27507.111328125 39.45
6449 206.147750854492 3143.83666992188 4.51
6450 214.154968261719 13876.2412109375 19.9
6451 216.097473144531 6720.2353515625 9.64
6452 217.081832885742 18838.884765625 27.02
6453 329.182678222656 4375.25 6.28
6454 346.2744140625 2887.69140625 4.14
6455
6456 RECORD_TITLE: MZ:352.0628 | RT:112 | grpid:488 | file:1 | adduct:NA
6457 MS$FOCUSED_ION: PRECURSOR_M/Z 352.062774658203
6458 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
6459 XCMS groupid (grpid): 488
6460 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
6461 PK$NUM_PEAK: 15
6462 PK$PEAK: m/z int. rel.int.
6463 120.081108093262 19078.498046875 10.28
6464 122.027221679688 185501.0625 100
6465 130.050018310547 29379.146484375 15.84
6466 153.066421508789 5158.45703125 2.78
6467 177.999237060547 24312.58984375 13.11
6468 181.060684204102 4925.0029296875 2.65
6469 185.037384033203 21461.77734375 11.57
6470 185.331466674805 2902.93334960938 1.56
6471 195.025527954102 44366.39453125 23.92
6472 199.071990966797 12222.69140625 6.59
6473 205.992736816406 3278.5966796875 1.77
6474 223.020202636719 26858.08203125 14.48
6475 231.043319702148 73601.2578125 39.68
6476 266.384307861328 3563.92919921875 1.92
6477 289.0302734375 11603.8994140625 6.26
6478
6479 RECORD_TITLE: MZ:352.0627 | RT:112 | grpid:488 | file:1 | adduct:NA
6480 MS$FOCUSED_ION: PRECURSOR_M/Z 352.062713623047
6481 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
6482 XCMS groupid (grpid): 488
6483 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
6484 PK$NUM_PEAK: 35
6485 PK$PEAK: m/z int. rel.int.
6486 102.055229187012 4722.8076171875 0.84
6487 105.000785827637 15800.900390625 2.8
6488 105.97834777832 17800.91015625 3.16
6489 116.396644592285 3498.408203125 0.62
6490 117.996337890625 7769.0283203125 1.38
6491 120.080894470215 6512.705078125 1.15
6492 122.027236938477 564074.3125 100
6493 130.049987792969 84316.7265625 14.95
6494 131.99382019043 11271.279296875 2
6495 135.055648803711 4044.79541015625 0.72
6496 136.03955078125 4179.9140625 0.74
6497 150.202133178711 3440.91650390625 0.61
6498 153.065719604492 18287.017578125 3.24
6499 155.080963134766 7636.154296875 1.35
6500 158.050842285156 3772.55004882812 0.67
6501 159.02214050293 5027.697265625 0.89
6502 163.052917480469 3318.49438476562 0.59
6503 177.999053955078 89495.515625 15.87
6504 181.061218261719 16474.798828125 2.92
6505 185.037887573242 56057.61328125 9.94
6506 186.023223876953 3176.9111328125 0.56
6507 188.039093017578 6495.65380859375 1.15
6508 188.739837646484 3252.92578125 0.58
6509 195.025665283203 157800.6875 27.98
6510 199.07080078125 33190.67578125 5.88
6511 205.994338989258 18838.865234375 3.34
6512 223.020446777344 80813.4609375 14.33
6513 225.732055664062 3463.13916015625 0.61
6514 231.043182373047 218621.484375 38.76
6515 265.866455078125 3083.97045898438 0.55
6516 268.054565429688 3065.66162109375 0.54
6517 268.136962890625 4854.58837890625 0.86
6518 273.255798339844 3565.61401367188 0.63
6519 289.029968261719 27259.474609375 4.83
6520 335.035552978516 6442.3271484375 1.14
6521
6522 RECORD_TITLE: MZ:352.0627 | RT:112 | grpid:488 | file:1 | adduct:NA
6523 MS$FOCUSED_ION: PRECURSOR_M/Z 352.062683105469
6524 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
6525 XCMS groupid (grpid): 488
6526 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
6527 PK$NUM_PEAK: 25
6528 PK$PEAK: m/z int. rel.int.
6529 105.001022338867 16878.21875 3.05
6530 105.978256225586 14976.3896484375 2.7
6531 117.995971679688 5842.73388671875 1.06
6532 122.027229309082 553689.875 100
6533 129.065689086914 2971.30639648438 0.54
6534 130.049880981445 83805.9453125 15.14
6535 131.994094848633 4093.56030273438 0.74
6536 133.972747802734 3697.0498046875 0.67
6537 135.022979736328 3230.50903320312 0.58
6538 153.065582275391 20278.294921875 3.66
6539 155.081420898438 21746.15625 3.93
6540 166.086303710938 4086.62475585938 0.74
6541 177.999130249023 88241.15625 15.94
6542 181.060745239258 13317.8837890625 2.41
6543 185.037841796875 59416.45703125 10.73
6544 188.037109375 6249.49072265625 1.13
6545 195.025650024414 155284.953125 28.05
6546 199.071426391602 32412.115234375 5.85
6547 205.994262695312 13034.6630859375 2.35
6548 222.400329589844 3545.125 0.64
6549 223.020401000977 77419.640625 13.98
6550 231.043365478516 225713.1875 40.77
6551 289.031616210938 22910.04296875 4.14
6552 335.036315917969 5819.75537109375 1.05
6553 352.064575195312 6418.50390625 1.16
6554
6555 RECORD_TITLE: MZ:352.0628 | RT:113 | grpid:488 | file:2 | adduct:NA
6556 MS$FOCUSED_ION: PRECURSOR_M/Z 352.062805175781
6557 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
6558 XCMS groupid (grpid): 488
6559 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
6560 PK$NUM_PEAK: 20
6561 PK$PEAK: m/z int. rel.int.
6562 102.055809020996 3488.69775390625 2.01
6563 105.001289367676 3172.0302734375 1.83
6564 120.081344604492 5174.9794921875 2.99
6565 122.027267456055 173240.046875 100
6566 130.050262451172 24380.9296875 14.07
6567 153.065902709961 5584.37451171875 3.22
6568 155.081695556641 4715.3876953125 2.72
6569 177.998962402344 25719.4296875 14.85
6570 181.061157226562 4917.1591796875 2.84
6571 185.038070678711 16913.486328125 9.76
6572 193.171234130859 3459.65014648438 2
6573 195.025588989258 43515.31640625 25.12
6574 199.072082519531 12469.6591796875 7.2
6575 205.994735717773 3282.94262695312 1.9
6576 207.056091308594 3121.9892578125 1.8
6577 219.052001953125 3069.0732421875 1.77
6578 223.020645141602 27145.65625 15.67
6579 231.043487548828 60952.73828125 35.18
6580 239.811767578125 2879.68359375 1.66
6581 289.031402587891 3247.91870117188 1.87
6582
6583 RECORD_TITLE: MZ:352.0627 | RT:113 | grpid:488 | file:2 | adduct:NA
6584 MS$FOCUSED_ION: PRECURSOR_M/Z 352.062713623047
6585 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
6586 XCMS groupid (grpid): 488
6587 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
6588 PK$NUM_PEAK: 31
6589 PK$PEAK: m/z int. rel.int.
6590 102.055686950684 3123.27661132812 0.57
6591 105.00089263916 16334.1181640625 2.96
6592 105.97827911377 13701.4443359375 2.48
6593 107.060569763184 3379.63403320312 0.61
6594 110.794692993164 2930.36987304688 0.53
6595 114.001327514648 3706.65502929688 0.67
6596 117.996109008789 6811.37060546875 1.23
6597 120.081069946289 21327.310546875 3.86
6598 122.027244567871 552551.75 100
6599 130.050048828125 92269.1328125 16.7
6600 131.994018554688 4202.173828125 0.76
6601 136.039596557617 4077.13916015625 0.74
6602 139.033081054688 4967.91162109375 0.9
6603 142.0498046875 3693.09912109375 0.67
6604 153.066314697266 30368.203125 5.5
6605 155.081451416016 13185.5791015625 2.39
6606 159.022216796875 3367.44384765625 0.61
6607 177.999038696289 79399.4765625 14.37
6608 181.061080932617 6710.4765625 1.21
6609 185.03791809082 60947.17578125 11.03
6610 188.038070678711 6062.611328125 1.1
6611 191.39208984375 3390.17407226562 0.61
6612 195.025695800781 165717.125 29.99
6613 199.071228027344 30928.1953125 5.6
6614 205.993865966797 5100.11669921875 0.92
6615 223.020721435547 73948.546875 13.38
6616 227.845550537109 4065.17114257812 0.74
6617 231.04328918457 206556.171875 37.38
6618 289.031494140625 22851.3984375 4.14
6619 335.037445068359 12120.7685546875 2.19
6620 352.063659667969 7431.4755859375 1.34
6621
6622 RECORD_TITLE: MZ:352.0628 | RT:113 | grpid:488 | file:2 | adduct:NA
6623 MS$FOCUSED_ION: PRECURSOR_M/Z 352.062805175781
6624 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
6625 XCMS groupid (grpid): 488
6626 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
6627 PK$NUM_PEAK: 36
6628 PK$PEAK: m/z int. rel.int.
6629 102.055854797363 3649.76806640625 0.58
6630 105.000877380371 21843.5390625 3.46
6631 105.978240966797 16929.64453125 2.68
6632 114.001205444336 5401.21875 0.86
6633 115.332595825195 2863.03198242188 0.45
6634 117.995635986328 6680.578125 1.06
6635 120.929710388184 3742.619140625 0.59
6636 122.027206420898 630996.9375 100
6637 129.065841674805 5467.37353515625 0.87
6638 130.049880981445 89298.3984375 14.15
6639 133.97380065918 3322.43627929688 0.53
6640 147.075790405273 4942.33642578125 0.78
6641 153.065643310547 21011.271484375 3.33
6642 155.081329345703 15498.724609375 2.46
6643 159.021469116211 4183.79833984375 0.66
6644 166.08576965332 15743.5009765625 2.5
6645 177.983581542969 3330.93481445312 0.53
6646 177.998931884766 94394.7890625 14.96
6647 181.060760498047 15360.033203125 2.43
6648 182.955184936523 3090.01928710938 0.49
6649 185.037857055664 70349.6328125 11.15
6650 186.021575927734 4229.36962890625 0.67
6651 187.98405456543 6168.15185546875 0.98
6652 195.025466918945 167427.5 26.53
6653 196.985687255859 3185.62890625 0.5
6654 199.071365356445 32294.99609375 5.12
6655 200.077560424805 3179.97290039062 0.5
6656 205.993682861328 15178.85546875 2.41
6657 214.438735961914 3650.29370117188 0.58
6658 223.020294189453 87710.484375 13.9
6659 231.043258666992 262361.84375 41.58
6660 255.20866394043 3233.64282226562 0.51
6661 265.029479980469 3436.65844726562 0.54
6662 289.030517578125 27543.3359375 4.37
6663 335.035797119141 7070.41162109375 1.12
6664 352.061828613281 13867.8984375 2.2
6665
6666 RECORD_TITLE: MZ:361.1388 | RT:70.6 | grpid:513 | file:2 | adduct:NA
6667 MS$FOCUSED_ION: PRECURSOR_M/Z 361.138793945312
6668 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
6669 XCMS groupid (grpid): 513
6670 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
6671 PK$NUM_PEAK: 85
6672 PK$PEAK: m/z int. rel.int.
6673 100.039588928223 12111.5087890625 4.67
6674 107.049629211426 4299.3486328125 1.66
6675 110.023170471191 3329.40161132812 1.28
6676 113.107704162598 4920.34716796875 1.9
6677 116.034530639648 7970.45849609375 3.07
6678 116.070457458496 3458.05126953125 1.33
6679 116.985847473145 13577.693359375 5.23
6680 119.073257446289 52893.6640625 20.38
6681 130.049957275391 20132.3671875 7.76
6682 133.060897827148 144405.171875 55.65
6683 134.060043334961 17994.07421875 6.93
6684 134.981506347656 5619.01708984375 2.17
6685 135.068466186523 23966.64453125 9.24
6686 138.09162902832 13969.5419921875 5.38
6687 141.102188110352 37979.31640625 14.64
6688 143.118011474609 7567.67626953125 2.92
6689 147.076568603516 19166.4921875 7.39
6690 155.117233276367 6305.6201171875 2.43
6691 156.102005004883 36974.96875 14.25
6692 158.013305664062 4057.98681640625 1.56
6693 165.070190429688 5099.9306640625 1.97
6694 171.112991333008 4143.97216796875 1.6
6695 173.092239379883 15757.16796875 6.07
6696 179.085739135742 7024.31640625 2.71
6697 181.064788818359 5268.21240234375 2.03
6698 181.101837158203 5614.2802734375 2.16
6699 183.080139160156 12282.3447265625 4.73
6700 183.113555908203 29961.744140625 11.55
6701 184.096923828125 12666.150390625 4.88
6702 187.075881958008 4133.361328125 1.59
6703 187.142852783203 3805.51293945312 1.47
6704 188.072265625 11006.3916015625 4.24
6705 189.04345703125 4672.9296875 1.8
6706 191.085342407227 22742.767578125 8.76
6707 194.072357177734 13341.189453125 5.14
6708 195.080490112305 19792.763671875 7.63
6709 201.123229980469 259482.203125 100
6710 207.079467773438 39465.890625 15.21
6711 209.096343994141 56589.96875 21.81
6712 210.067993164062 4406.3505859375 1.7
6713 211.075164794922 20023.044921875 7.72
6714 213.090377807617 18122.58984375 6.98
6715 215.072402954102 3484.60229492188 1.34
6716 219.079452514648 26361.6953125 10.16
6717 221.060852050781 4412.328125 1.7
6718 222.067459106445 3540.63134765625 1.36
6719 223.074951171875 7758.408203125 2.99
6720 224.080169677734 7972.9208984375 3.07
6721 225.090362548828 25800.498046875 9.94
6722 229.083251953125 3768.3662109375 1.45
6723 229.118225097656 12735.6953125 4.91
6724 230.070190429688 5364.15283203125 2.07
6725 235.075057983398 126146.1484375 48.61
6726 237.090667724609 160906.78125 62.01
6727 239.069213867188 14495.7060546875 5.59
6728 240.101486206055 4774.25439453125 1.84
6729 241.085800170898 46825.71484375 18.05
6730 242.118072509766 7847.2568359375 3.02
6731 248.07975769043 6978.37646484375 2.69
6732 248.124008178711 5452.91552734375 2.1
6733 252.101409912109 75927.4921875 29.26
6734 253.086029052734 26955.53515625 10.39
6735 254.117233276367 172187.140625 66.36
6736 256.095886230469 16094.89453125 6.2
6737 256.129821777344 3579.3505859375 1.38
6738 257.084869384766 6229.66748046875 2.4
6739 263.070037841797 17579.080078125 6.77
6740 265.084991455078 22661.712890625 8.73
6741 269.128082275391 117529.4765625 45.29
6742 270.111968994141 75451.5546875 29.08
6743 271.095458984375 6631.2734375 2.56
6744 280.097412109375 8217.4287109375 3.17
6745 281.081176757812 37312.8984375 14.38
6746 281.109832763672 5784.72265625 2.23
6747 283.096374511719 65701.3984375 25.32
6748 298.107055664062 90345.890625 34.82
6749 299.091491699219 8044.08203125 3.1
6750 300.122497558594 13494.9658203125 5.2
6751 315.133636474609 233480.109375 89.98
6752 316.117401123047 35712.87890625 13.76
6753 319.153411865234 5623.4189453125 2.17
6754 327.087799072266 5716.10888671875 2.2
6755 343.513671875 4175.29833984375 1.61
6756 344.113220214844 18831.517578125 7.26
6757 361.139190673828 34313.515625 13.22
6758
6759 RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:1 | adduct:NA
6760 MS$FOCUSED_ION: PRECURSOR_M/Z 362.191528320312
6761 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
6762 XCMS groupid (grpid): 515
6763 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
6764 PK$NUM_PEAK: 22
6765 PK$PEAK: m/z int. rel.int.
6766 101.071388244629 21639.20703125 9.06
6767 102.055397033691 133039.03125 55.68
6768 116.071235656738 6828.22705078125 2.86
6769 120.065765380859 130987.234375 54.82
6770 130.049713134766 31560.658203125 13.21
6771 140.070526123047 15615.0712890625 6.53
6772 142.122497558594 13916.052734375 5.82
6773 143.118209838867 4314.509765625 1.81
6774 148.060516357422 5441.0029296875 2.28
6775 152.107116699219 3751.466796875 1.57
6776 170.118240356445 7807.0615234375 3.27
6777 185.091690063477 8135.95751953125 3.4
6778 187.144073486328 89444.8828125 37.43
6779 197.12907409668 16842.912109375 7.05
6780 213.086547851562 81395.3359375 34.06
6781 215.138931274414 238945.421875 100
6782 231.097518920898 133114.140625 55.71
6783 231.119110107422 6252.3779296875 2.62
6784 231.143371582031 3239.9208984375 1.36
6785 242.328903198242 3181.13891601562 1.33
6786 243.133941650391 51009.54296875 21.35
6787 249.107604980469 10863.931640625 4.55
6788
6789 RECORD_TITLE: MZ:362.1916 | RT:64.6 | grpid:515 | file:2 | adduct:NA
6790 MS$FOCUSED_ION: PRECURSOR_M/Z 362.191558837891
6791 AC$CHROMATOGRAPHY: RETENTION_TIME 64.605414
6792 XCMS groupid (grpid): 515
6793 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
6794 PK$NUM_PEAK: 23
6795 PK$PEAK: m/z int. rel.int.
6796 101.071533203125 23256.37109375 10.65
6797 102.055381774902 115666.3125 52.95
6798 102.202476501465 3083.99609375 1.41
6799 112.222114562988 3042.80590820312 1.39
6800 120.065734863281 114522.625 52.43
6801 130.049789428711 26518.72265625 12.14
6802 140.070571899414 7451.79248046875 3.41
6803 142.122940063477 7232.68798828125 3.31
6804 143.118148803711 3675.23364257812 1.68
6805 148.061187744141 3808.60888671875 1.74
6806 154.849838256836 3004.14819335938 1.38
6807 169.06022644043 4621.54443359375 2.12
6808 170.11799621582 7611.681640625 3.48
6809 185.09260559082 14651.4423828125 6.71
6810 187.144119262695 120661.4453125 55.24
6811 197.129119873047 4198.2587890625 1.92
6812 202.127166748047 4503.88134765625 2.06
6813 213.087188720703 76450.1328125 35
6814 215.139007568359 218449.890625 100
6815 231.097671508789 138937.828125 63.6
6816 238.79475402832 3672.62524414062 1.68
6817 243.133636474609 43720.54296875 20.01
6818 249.107650756836 5705.5341796875 2.61
6819
6820 RECORD_TITLE: MZ:363.1544 | RT:69.7 | grpid:518 | file:1 | adduct:NA
6821 MS$FOCUSED_ION: PRECURSOR_M/Z 363.154388427734
6822 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
6823 XCMS groupid (grpid): 518
6824 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
6825 PK$NUM_PEAK: 16
6826 PK$PEAK: m/z int. rel.int.
6827 100.313407897949 6955.587890625 2.46
6828 103.620452880859 5906.43359375 2.09
6829 119.049507141113 64195.64453125 22.75
6830 120.495223999023 7355.00341796875 2.61
6831 123.044242858887 108771.984375 38.55
6832 124.589881896973 6751.685546875 2.39
6833 136.07568359375 282181.375 100
6834 147.044326782227 42011.515625 14.89
6835 152.85009765625 7171.017578125 2.54
6836 165.054473876953 226403.40625 80.23
6837 182.081146240234 131745.671875 46.69
6838 215.139312744141 8024.45361328125 2.84
6839 216.112915039062 12873.7197265625 4.56
6840 216.143112182617 8893.7724609375 3.15
6841 351.907806396484 7833.08203125 2.78
6842 362.615264892578 7317.9599609375 2.59
6843
6844 RECORD_TITLE: MZ:363.1544 | RT:69.9 | grpid:518 | file:2 | adduct:NA
6845 MS$FOCUSED_ION: PRECURSOR_M/Z 363.154418945312
6846 AC$CHROMATOGRAPHY: RETENTION_TIME 69.864534
6847 XCMS groupid (grpid): 518
6848 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
6849 PK$NUM_PEAK: 11
6850 PK$PEAK: m/z int. rel.int.
6851 119.049301147461 70843.5703125 21.06
6852 123.044204711914 107581.75 31.98
6853 136.075729370117 336374.71875 100
6854 147.043792724609 58860.91015625 17.5
6855 160.325393676758 6112.95458984375 1.82
6856 165.054580688477 253447.875 75.35
6857 182.081176757812 139566.4375 41.49
6858 216.112899780273 12982.91015625 3.86
6859 246.316207885742 5869.61962890625 1.74
6860 253.381652832031 6271.06396484375 1.86
6861 353.493469238281 6891.98046875 2.05
6862
6863 RECORD_TITLE: MZ:369.1532 | RT:118.6 | grpid:537 | file:2 | adduct:NA
6864 MS$FOCUSED_ION: PRECURSOR_M/Z 369.153167724609
6865 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076
6866 XCMS groupid (grpid): 537
6867 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
6868 PK$NUM_PEAK: 5
6869 PK$PEAK: m/z int. rel.int.
6870 113.532424926758 3462.68896484375 100
6871 117.139762878418 3111.56518554688 89.86
6872 141.411041259766 2775.10424804688 80.14
6873 159.579620361328 2853.40112304688 82.4
6874 165.934677124023 2729.99926757812 78.84
6875
6876 RECORD_TITLE: MZ:375.187 | RT:51.4 | grpid:551 | file:1 | adduct:NA
6877 MS$FOCUSED_ION: PRECURSOR_M/Z 375.186950683594
6878 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
6879 XCMS groupid (grpid): 551
6880 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
6881 PK$NUM_PEAK: 50
6882 PK$PEAK: m/z int. rel.int.
6883 100.076095581055 4223.64794921875 4.36
6884 101.071472167969 21753.130859375 22.46
6885 102.05534362793 50440.78515625 52.09
6886 104.107398986816 47196.265625 48.74
6887 110.071533203125 4443.50634765625 4.59
6888 114.220054626465 3213.68969726562 3.32
6889 116.03475189209 3196.67041015625 3.3
6890 117.10285949707 6121.96826171875 6.32
6891 118.086524963379 16217.6533203125 16.75
6892 125.000282287598 4368.8046875 4.51
6893 129.066009521484 18012.0546875 18.6
6894 130.04997253418 96838.703125 100
6895 131.118087768555 30397.408203125 31.39
6896 133.060836791992 42877.125 44.28
6897 134.044967651367 25365.65625 26.19
6898 136.039611816406 6515.16064453125 6.73
6899 138.091369628906 3963.455078125 4.09
6900 143.117660522461 5864.55029296875 6.06
6901 147.076461791992 83375.03125 86.1
6902 148.060440063477 4635.51611328125 4.79
6903 155.119430541992 3334.48291015625 3.44
6904 164.034393310547 3762.45971679688 3.89
6905 164.381927490234 3705.5849609375 3.83
6906 166.0859375 4228.22705078125 4.37
6907 181.061477661133 14544.5859375 15.02
6908 182.04411315918 6492.74072265625 6.7
6909 183.112747192383 29747.037109375 30.72
6910 185.055297851562 24151.201171875 24.94
6911 198.331970214844 3221.4560546875 3.33
6912 199.071716308594 14453.8740234375 14.93
6913 200.139236450195 3833.708984375 3.96
6914 201.123031616211 18128.90625 18.72
6915 203.066314697266 4801.16162109375 4.96
6916 208.095642089844 3760.8115234375 3.88
6917 211.107971191406 7991.84423828125 8.25
6918 212.102645874023 5930.95654296875 6.12
6919 215.139282226562 55490.32421875 57.3
6920 226.081939697266 4692.2080078125 4.85
6921 227.065521240234 37410.06640625 38.63
6922 228.050659179688 14183.55078125 14.65
6923 228.134399414062 6825.44970703125 7.05
6924 229.118469238281 7639.3603515625 7.89
6925 243.133636474609 7807.06982421875 8.06
6926 244.092803955078 65509.8125 67.65
6927 245.076950073242 60033.27734375 61.99
6928 258.109161376953 24368.775390625 25.16
6929 262.103668212891 46524.4375 48.04
6930 272.436157226562 3337.22216796875 3.45
6931 370.075561523438 3940.17626953125 4.07
6932 375.224273681641 4388.0234375 4.53
6933
6934 RECORD_TITLE: MZ:375.1869 | RT:51.4 | grpid:551 | file:1 | adduct:NA
6935 MS$FOCUSED_ION: PRECURSOR_M/Z 375.186920166016
6936 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
6937 XCMS groupid (grpid): 551
6938 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
6939 PK$NUM_PEAK: 28
6940 PK$PEAK: m/z int. rel.int.
6941 101.071304321289 13405.0166015625 28.5
6942 102.055389404297 19491.09765625 41.43
6943 126.051071166992 4171.79443359375 8.87
6944 127.086936950684 4155.50390625 8.83
6945 129.065826416016 15192.037109375 32.3
6946 129.102432250977 36090.9375 76.72
6947 130.050155639648 14107.7939453125 29.99
6948 130.086456298828 5143.40380859375 10.93
6949 133.060531616211 3740.83520507812 7.95
6950 133.748901367188 3103.28247070312 6.6
6951 136.477584838867 2915.7431640625 6.2
6952 142.086364746094 11976.8603515625 25.46
6953 147.076400756836 14603.099609375 31.04
6954 147.112686157227 3662.69213867188 7.79
6955 148.060699462891 4209.46484375 8.95
6956 157.096740722656 4075.9033203125 8.66
6957 161.092239379883 16693.763671875 35.49
6958 169.096786499023 3817.42358398438 8.12
6959 183.113143920898 3643.21752929688 7.74
6960 187.107543945312 47041.01953125 100
6961 196.144393920898 5677.302734375 12.07
6962 197.129669189453 5822.47900390625 12.38
6963 201.085174560547 4060.3837890625 8.63
6964 215.102142333984 6438.32470703125 13.69
6965 229.118667602539 6618.83740234375 14.07
6966 240.494720458984 3784.48266601562 8.05
6967 262.140350341797 4663.99462890625 9.91
6968 321.792327880859 3053.04345703125 6.49
6969
6970 RECORD_TITLE: MZ:375.1868 | RT:51.4 | grpid:551 | file:1 | adduct:NA
6971 MS$FOCUSED_ION: PRECURSOR_M/Z 375.186798095703
6972 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
6973 XCMS groupid (grpid): 551
6974 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
6975 PK$NUM_PEAK: 27
6976 PK$PEAK: m/z int. rel.int.
6977 101.071662902832 7235.58251953125 8.78
6978 102.055229187012 3702.70141601562 4.49
6979 116.034523010254 3825.14379882812 4.64
6980 129.066223144531 7568.572265625 9.18
6981 129.102279663086 13733.3583984375 16.66
6982 130.050003051758 82448.1328125 100
6983 133.060943603516 20847.146484375 25.29
6984 134.045013427734 12797.107421875 15.52
6985 141.102508544922 14515.962890625 17.61
6986 147.076507568359 61882.99609375 75.06
6987 155.081802368164 3509.08325195312 4.26
6988 156.102432250977 18153.47265625 22.02
6989 157.133453369141 3894.947265625 4.72
6990 183.113586425781 5449.728515625 6.61
6991 196.144577026367 21009.4921875 25.48
6992 197.128768920898 28767.4609375 34.89
6993 200.139434814453 7096.67138671875 8.61
6994 201.123565673828 49165.94921875 59.63
6995 203.103652954102 4732.1533203125 5.74
6996 214.155090332031 5978.4208984375 7.25
6997 215.139877319336 6628.8154296875 8.04
6998 217.117294311523 3826.9013671875 4.64
6999 225.12385559082 3641.32592773438 4.42
7000 234.206329345703 3346.74047851562 4.06
7001 245.759918212891 3233.3134765625 3.92
7002 297.19140625 3240.19653320312 3.93
7003 357.176025390625 3393.13134765625 4.12
7004
7005 RECORD_TITLE: MZ:375.1868 | RT:51.4 | grpid:551 | file:1 | adduct:NA
7006 MS$FOCUSED_ION: PRECURSOR_M/Z 375.186767578125
7007 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
7008 XCMS groupid (grpid): 551
7009 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7010 PK$NUM_PEAK: 29
7011 PK$PEAK: m/z int. rel.int.
7012 101.0712890625 5265.71240234375 6.76
7013 102.055549621582 6733.99853515625 8.64
7014 116.071098327637 3403.06518554688 4.37
7015 129.10221862793 4393.14404296875 5.64
7016 130.049911499023 77895.6953125 100
7017 130.086135864258 6250.83642578125 8.02
7018 133.060974121094 5879.931640625 7.55
7019 138.09130859375 3444.41015625 4.42
7020 141.102310180664 12162.4892578125 15.61
7021 147.076370239258 52952.89453125 67.98
7022 147.11344909668 6948.26806640625 8.92
7023 147.126327514648 3273.52368164062 4.2
7024 155.118515014648 5058.38232421875 6.49
7025 156.1015625 6040.298828125 7.75
7026 178.636856079102 3053.07153320312 3.92
7027 183.113235473633 6492.693359375 8.34
7028 184.096328735352 3400.216796875 4.37
7029 187.106948852539 25908.306640625 33.26
7030 197.12858581543 4621.884765625 5.93
7031 200.139801025391 11779.333984375 15.12
7032 201.123291015625 63128.55078125 81.04
7033 215.138671875 6260.9638671875 8.04
7034 220.134338378906 3489.81298828125 4.48
7035 222.507934570312 3023.87622070312 3.88
7036 260.195739746094 3417.94409179688 4.39
7037 276.167419433594 6337.36376953125 8.14
7038 277.587829589844 3088.16577148438 3.96
7039 358.832824707031 4319.5302734375 5.55
7040 375.233215332031 6744.6181640625 8.66
7041
7042 RECORD_TITLE: MZ:375.1871 | RT:51.6 | grpid:551 | file:2 | adduct:NA
7043 MS$FOCUSED_ION: PRECURSOR_M/Z 375.187103271484
7044 AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758
7045 XCMS groupid (grpid): 551
7046 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7047 PK$NUM_PEAK: 36
7048 PK$PEAK: m/z int. rel.int.
7049 100.076263427734 7546.1962890625 5.66
7050 100.76611328125 3715.6416015625 2.79
7051 101.071418762207 15644.1923828125 11.74
7052 102.055656433105 27232.814453125 20.44
7053 104.107398986816 133236.9375 100
7054 117.102561950684 18057.859375 13.55
7055 118.086250305176 3072.15063476562 2.31
7056 125.000221252441 13350.2626953125 10.02
7057 129.066223144531 4145.56787109375 3.11
7058 129.101852416992 3525.40478515625 2.65
7059 130.049911499023 71302.4609375 53.52
7060 131.117752075195 6242.31982421875 4.69
7061 133.060928344727 14907.283203125 11.19
7062 134.044799804688 3702.80419921875 2.78
7063 138.09130859375 5410.58154296875 4.06
7064 140.069320678711 3791.55810546875 2.85
7065 141.918716430664 3378.80908203125 2.54
7066 147.076293945312 55313.73828125 41.52
7067 156.102508544922 3269.0595703125 2.45
7068 181.061004638672 3989.51953125 2.99
7069 183.112457275391 26210.86328125 19.67
7070 184.073608398438 15300.357421875 11.48
7071 185.055694580078 4168.3134765625 3.13
7072 201.123321533203 21752.84765625 16.33
7073 206.244659423828 3507.85083007812 2.63
7074 207.015274047852 5268.3427734375 3.95
7075 215.139846801758 15175.44921875 11.39
7076 227.066329956055 12407.1875 9.31
7077 229.117889404297 5261.74853515625 3.95
7078 240.100814819336 3763.12744140625 2.82
7079 244.093368530273 14348.1962890625 10.77
7080 245.076995849609 17332.78125 13.01
7081 258.109802246094 59167.54296875 44.41
7082 262.103057861328 5984.1650390625 4.49
7083 311.065277099609 3691.60766601562 2.77
7084 375.222900390625 7451.01513671875 5.59
7085
7086 RECORD_TITLE: MZ:375.1869 | RT:51.6 | grpid:551 | file:2 | adduct:NA
7087 MS$FOCUSED_ION: PRECURSOR_M/Z 375.186859130859
7088 AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758
7089 XCMS groupid (grpid): 551
7090 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7091 PK$NUM_PEAK: 23
7092 PK$PEAK: m/z int. rel.int.
7093 101.071601867676 12710.5751953125 19.58
7094 102.055297851562 26777.037109375 41.25
7095 106.278053283691 2853.70825195312 4.4
7096 122.972595214844 2884.09375 4.44
7097 125.034408569336 3246.0478515625 5
7098 125.047492980957 5959.91162109375 9.18
7099 126.050323486328 12257.2783203125 18.88
7100 129.066040039062 22896.1015625 35.27
7101 129.102401733398 64916.0234375 100
7102 130.049789428711 4824.482421875 7.43
7103 130.086364746094 15460.0498046875 23.82
7104 134.044662475586 5043.2861328125 7.77
7105 137.581970214844 2854.84887695312 4.4
7106 147.11311340332 15804.31640625 24.35
7107 148.060287475586 3264.37744140625 5.03
7108 183.113250732422 19118.001953125 29.45
7109 187.108016967773 17728.015625 27.31
7110 196.144744873047 15828.9775390625 24.38
7111 197.128570556641 23167.3984375 35.69
7112 201.122421264648 3693.38549804688 5.69
7113 229.118041992188 7423.732421875 11.44
7114 262.137420654297 9826.9990234375 15.14
7115 291.134735107422 3265.45678710938 5.03
7116
7117 RECORD_TITLE: MZ:375.1869 | RT:51.6 | grpid:551 | file:2 | adduct:NA
7118 MS$FOCUSED_ION: PRECURSOR_M/Z 375.186920166016
7119 AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758
7120 XCMS groupid (grpid): 551
7121 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7122 PK$NUM_PEAK: 21
7123 PK$PEAK: m/z int. rel.int.
7124 101.071319580078 16489.58203125 29.07
7125 101.288635253906 3558.95239257812 6.27
7126 129.066070556641 6207.2783203125 10.94
7127 129.10237121582 12822.3798828125 22.6
7128 130.049942016602 56727.26953125 100
7129 133.060806274414 14748.9638671875 26
7130 134.04426574707 12203.982421875 21.51
7131 138.091110229492 3501.79833984375 6.17
7132 141.101913452148 14260.5947265625 25.14
7133 147.076263427734 41811.7578125 73.71
7134 155.117874145508 7255.27978515625 12.79
7135 156.101623535156 6652.86572265625 11.73
7136 157.134048461914 3638.13452148438 6.41
7137 177.563690185547 3152.11474609375 5.56
7138 183.113159179688 12251.822265625 21.6
7139 196.144088745117 18498.125 32.61
7140 197.128128051758 21672.10546875 38.2
7141 200.139190673828 19149.88671875 33.76
7142 201.123733520508 34482.609375 60.79
7143 203.102203369141 14561.48046875 25.67
7144 260.471221923828 3444.17211914062 6.07
7145
7146 RECORD_TITLE: MZ:375.1867 | RT:51.6 | grpid:551 | file:2 | adduct:NA
7147 MS$FOCUSED_ION: PRECURSOR_M/Z 375.186706542969
7148 AC$CHROMATOGRAPHY: RETENTION_TIME 51.5947758
7149 XCMS groupid (grpid): 551
7150 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7151 PK$NUM_PEAK: 25
7152 PK$PEAK: m/z int. rel.int.
7153 102.055549621582 13487.74609375 44.88
7154 116.070671081543 5957.71142578125 19.83
7155 118.882690429688 2930.4892578125 9.75
7156 129.065536499023 2792.34545898438 9.29
7157 130.049957275391 18392.673828125 61.21
7158 132.102127075195 4678.94921875 15.57
7159 133.060562133789 24282.31640625 80.81
7160 141.102493286133 7010.25146484375 23.33
7161 147.076858520508 6090.03662109375 20.27
7162 148.060409545898 5299.95849609375 17.64
7163 155.118087768555 13071.4150390625 43.5
7164 183.113250732422 13759.0419921875 45.79
7165 187.107757568359 30050.21484375 100
7166 188.116851806641 3119.83715820312 10.38
7167 197.129058837891 13456.390625 44.78
7168 199.072799682617 3454.95458984375 11.5
7169 200.139236450195 29500.130859375 98.17
7170 201.123519897461 17738.3828125 59.03
7171 215.138946533203 15552.9130859375 51.76
7172 216.982376098633 3606.55419921875 12
7173 244.092468261719 4297.216796875 14.3
7174 249.166625976562 3427.99584960938 11.41
7175 276.167205810547 18164.0859375 60.45
7176 375.233428955078 5857.43798828125 19.49
7177 377.149841308594 3169.154296875 10.55
7178
7179 RECORD_TITLE: MZ:394.1604 | RT:112 | grpid:596 | file:1 | adduct:NA
7180 MS$FOCUSED_ION: PRECURSOR_M/Z 394.160400390625
7181 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
7182 XCMS groupid (grpid): 596
7183 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7184 PK$NUM_PEAK: 17
7185 PK$PEAK: m/z int. rel.int.
7186 102.766708374023 3929.609375 7.41
7187 117.806762695312 3366.19604492188 6.35
7188 118.686012268066 3622.3388671875 6.83
7189 123.743171691895 3217.89379882812 6.07
7190 125.071006774902 5570.35595703125 10.5
7191 128.317962646484 2899.56469726562 5.47
7192 136.075881958008 20010.845703125 37.73
7193 155.045272827148 3647.17114257812 6.88
7194 165.054244995117 5754.60986328125 10.85
7195 167.081008911133 6179.26220703125 11.65
7196 175.066543579102 3524.22631835938 6.64
7197 185.092147827148 53042.44140625 100
7198 196.061447143555 4606.38916015625 8.68
7199 213.08674621582 5382.7021484375 10.15
7200 279.134704589844 22566.8359375 42.54
7201 317.111999511719 7535.61669921875 14.21
7202 359.123138427734 5193.3125 9.79
7203
7204 RECORD_TITLE: MZ:394.1605 | RT:113 | grpid:596 | file:2 | adduct:NA
7205 MS$FOCUSED_ION: PRECURSOR_M/Z 394.160461425781
7206 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
7207 XCMS groupid (grpid): 596
7208 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7209 PK$NUM_PEAK: 17
7210 PK$PEAK: m/z int. rel.int.
7211 125.071266174316 18474.486328125 35.71
7212 136.07585144043 26903.927734375 52
7213 142.836349487305 3245.5166015625 6.27
7214 147.454162597656 3399.47290039062 6.57
7215 151.377349853516 3015.4287109375 5.83
7216 167.082138061523 5944.7177734375 11.49
7217 182.081329345703 4438.41357421875 8.58
7218 185.091857910156 51733.65234375 100
7219 196.059860229492 4624.06640625 8.94
7220 211.785034179688 3312.98022460938 6.4
7221 213.087020874023 7644.798828125 14.78
7222 243.112808227539 6943.72216796875 13.42
7223 243.903228759766 3231.54345703125 6.25
7224 279.133819580078 18169.6484375 35.12
7225 317.114227294922 13560.7890625 26.21
7226 359.126098632812 3799.70556640625 7.34
7227 394.346771240234 3509.42309570312 6.78
7228
7229 RECORD_TITLE: MZ:401.0603 | RT:34 | grpid:612 | file:1 | adduct:NA
7230 MS$FOCUSED_ION: PRECURSOR_M/Z 401.060302734375
7231 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
7232 XCMS groupid (grpid): 612
7233 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7234 PK$NUM_PEAK: 21
7235 PK$PEAK: m/z int. rel.int.
7236 116.995132446289 136892.984375 1.66
7237 124.999984741211 42946.36328125 0.52
7238 136.999877929688 238328.71875 2.89
7239 140.010681152344 93211.8828125 1.13
7240 140.528503417969 8499.00390625 0.1
7241 155.010330200195 8256080.5 100
7242 173.020904541016 679665.5625 8.23
7243 173.036026000977 18195.396484375 0.22
7244 178.950942993164 31425.779296875 0.38
7245 196.037170410156 44366.0078125 0.54
7246 201.402801513672 7493.45556640625 0.09
7247 211.03645324707 526844.25 6.38
7248 213.640502929688 9425.62890625 0.11
7249 216.965560913086 144223.203125 1.75
7250 229.04704284668 521291.78125 6.31
7251 234.9765625 620313.9375 7.51
7252 247.057693481445 135150.9375 1.64
7253 291.002990722656 192032.71875 2.33
7254 309.012908935547 35465.66796875 0.43
7255 311.400085449219 10430.2568359375 0.13
7256 376.881713867188 8704.376953125 0.11
7257
7258 RECORD_TITLE: MZ:401.0603 | RT:34 | grpid:612 | file:1 | adduct:NA
7259 MS$FOCUSED_ION: PRECURSOR_M/Z 401.060333251953
7260 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
7261 XCMS groupid (grpid): 612
7262 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7263 PK$NUM_PEAK: 17
7264 PK$PEAK: m/z int. rel.int.
7265 100.988975524902 47076.8515625 31.69
7266 108.061096191406 3763.66381835938 2.53
7267 109.599235534668 2997.06420898438 2.02
7268 116.994995117188 3539.68872070312 2.38
7269 155.010345458984 148573.859375 100
7270 156.014068603516 18942.033203125 12.75
7271 157.014785766602 85852.5703125 57.78
7272 159.085784912109 3452.07983398438 2.32
7273 169.349212646484 3243.4013671875 2.18
7274 173.020584106445 4780.51318359375 3.22
7275 173.584411621094 3040.2529296875 2.05
7276 175.025650024414 7430.17431640625 5
7277 193.485229492188 3269.10034179688 2.2
7278 211.036483764648 4254.63330078125 2.86
7279 231.051712036133 6051.41162109375 4.07
7280 234.976608276367 3502.38916015625 2.36
7281 236.98127746582 5809.45556640625 3.91
7282
7283 RECORD_TITLE: MZ:401.0603 | RT:34.2 | grpid:612 | file:2 | adduct:NA
7284 MS$FOCUSED_ION: PRECURSOR_M/Z 401.060333251953
7285 AC$CHROMATOGRAPHY: RETENTION_TIME 34.1913918
7286 XCMS groupid (grpid): 612
7287 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7288 PK$NUM_PEAK: 23
7289 PK$PEAK: m/z int. rel.int.
7290 116.995010375977 152569.53125 1.82
7291 123.777450561523 8107.2958984375 0.1
7292 124.999740600586 60736.56640625 0.72
7293 136.999847412109 264684 3.15
7294 140.010818481445 98667.4140625 1.17
7295 140.450241088867 8842.6044921875 0.11
7296 155.010284423828 8400667 100
7297 173.020843505859 720799.75 8.58
7298 178.950073242188 34890.97265625 0.42
7299 195.501876831055 7862.93017578125 0.09
7300 196.036972045898 55461.46484375 0.66
7301 211.036422729492 526707.8125 6.27
7302 216.965789794922 140906.8125 1.68
7303 222.872299194336 7800.2646484375 0.09
7304 229.046951293945 499441.21875 5.95
7305 229.070068359375 19001.33984375 0.23
7306 234.976547241211 646214.5 7.69
7307 247.057281494141 127103.421875 1.51
7308 257.992340087891 16358.1513671875 0.19
7309 291.002960205078 215600.65625 2.57
7310 309.01318359375 13654.2666015625 0.16
7311 364.542114257812 7702.04541015625 0.09
7312 404.745391845703 7731.3017578125 0.09
7313
7314 RECORD_TITLE: MZ:401.0604 | RT:34.2 | grpid:612 | file:2 | adduct:NA
7315 MS$FOCUSED_ION: PRECURSOR_M/Z 401.060363769531
7316 AC$CHROMATOGRAPHY: RETENTION_TIME 34.1913918
7317 XCMS groupid (grpid): 612
7318 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7319 PK$NUM_PEAK: 15
7320 PK$PEAK: m/z int. rel.int.
7321 100.988807678223 40817.30859375 25.9
7322 101.309761047363 3056.51245117188 1.94
7323 141.789901733398 3405.86743164062 2.16
7324 155.010375976562 157578.765625 100
7325 156.01383972168 16251.8291015625 10.31
7326 157.014694213867 89120.7421875 56.56
7327 173.020965576172 6775.59033203125 4.3
7328 175.025650024414 12913.28515625 8.19
7329 211.03694152832 5124.314453125 3.25
7330 213.039443969727 4484.9384765625 2.85
7331 229.047058105469 4443.03955078125 2.82
7332 231.051651000977 4658.02783203125 2.96
7333 236.980819702148 4265.56103515625 2.71
7334 254.277374267578 4000.4482421875 2.54
7335 373.381866455078 3680.00122070312 2.34
7336
7337 RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:1 | adduct:NA
7338 MS$FOCUSED_ION: PRECURSOR_M/Z 404.141937255859
7339 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204
7340 XCMS groupid (grpid): 618
7341 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7342 PK$NUM_PEAK: 8
7343 PK$PEAK: m/z int. rel.int.
7344 136.051010131836 4214.84375 1.66
7345 136.061798095703 154229.46875 60.57
7346 137.045776367188 254645.9375 100
7347 152.028915405273 3706.61962890625 1.46
7348 176.857574462891 3244.943359375 1.27
7349 191.558868408203 3635.75805664062 1.43
7350 215.409362792969 3903.9443359375 1.53
7351 254.295944213867 4236.8359375 1.66
7352
7353 RECORD_TITLE: MZ:404.1418 | RT:126.4 | grpid:618 | file:2 | adduct:NA
7354 MS$FOCUSED_ION: PRECURSOR_M/Z 404.141845703125
7355 AC$CHROMATOGRAPHY: RETENTION_TIME 126.441198
7356 XCMS groupid (grpid): 618
7357 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7358 PK$NUM_PEAK: 6
7359 PK$PEAK: m/z int. rel.int.
7360 136.061737060547 186923.140625 67.72
7361 137.045791625977 276035.78125 100
7362 149.350723266602 2960.25122070312 1.07
7363 155.559341430664 3138.55590820312 1.14
7364 207.745498657227 2866.4462890625 1.04
7365 305.455352783203 3670.34033203125 1.33
7366
7367 RECORD_TITLE: MZ:407.2017 | RT:72.2 | grpid:625 | file:2 | adduct:NA
7368 MS$FOCUSED_ION: PRECURSOR_M/Z 407.20166015625
7369 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
7370 XCMS groupid (grpid): 625
7371 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7372 PK$NUM_PEAK: 31
7373 PK$PEAK: m/z int. rel.int.
7374 102.055419921875 29241.109375 5.9
7375 104.053215026855 36839.7578125 7.44
7376 109.02864074707 18452.52734375 3.72
7377 111.270988464355 3561.50805664062 0.72
7378 116.052536010742 3233.939453125 0.65
7379 116.070777893066 13699.947265625 2.77
7380 126.055152893066 96099.703125 19.4
7381 127.451728820801 3604.42553710938 0.73
7382 130.050262451172 4331.92431640625 0.87
7383 132.102096557617 40127.29296875 8.1
7384 138.054977416992 495429.3125 100
7385 143.08235168457 5169.75390625 1.04
7386 144.0654296875 110722.25 22.35
7387 144.076126098633 5807.7001953125 1.17
7388 159.075912475586 12614.484375 2.55
7389 161.074722290039 4780.4208984375 0.96
7390 163.027908325195 3617.16259765625 0.73
7391 168.065414428711 104829.1171875 21.16
7392 171.076583862305 7918.15283203125 1.6
7393 173.12809753418 6250.19384765625 1.26
7394 179.168167114258 3541.37573242188 0.71
7395 186.075805664062 92374.96875 18.65
7396 187.071105957031 19836.36328125 4
7397 189.06901550293 20552.5390625 4.15
7398 189.086181640625 6041.65234375 1.22
7399 201.086990356445 23055.71875 4.65
7400 270.140502929688 3485.42749023438 0.7
7401 276.108459472656 36373.86328125 7.34
7402 293.534423828125 3759.82836914062 0.76
7403 302.942840576172 3783.8955078125 0.76
7404 344.885498046875 3337.09936523438 0.67
7405
7406 RECORD_TITLE: MZ:414.2344 | RT:113.6 | grpid:641 | file:1 | adduct:NA
7407 MS$FOCUSED_ION: PRECURSOR_M/Z 414.234375
7408 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
7409 XCMS groupid (grpid): 641
7410 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7411 PK$NUM_PEAK: 11
7412 PK$PEAK: m/z int. rel.int.
7413 101.072120666504 3460.662109375 2.89
7414 130.050003051758 23700.412109375 19.76
7415 143.118316650391 6467.0634765625 5.39
7416 147.076400756836 57435.73046875 47.89
7417 171.114654541016 3607.89379882812 3.01
7418 187.107620239258 12488.6435546875 10.41
7419 212.347091674805 2953.01245117188 2.46
7420 227.102462768555 13762.5078125 11.47
7421 244.129257202148 119940.1875 100
7422 291.886047363281 3740.046875 3.12
7423 299.767974853516 4064.77465820312 3.39
7424
7425 RECORD_TITLE: MZ:417.2086 | RT:77.5 | grpid:651 | file:2 | adduct:NA
7426 MS$FOCUSED_ION: PRECURSOR_M/Z 417.208648681641
7427 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
7428 XCMS groupid (grpid): 651
7429 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7430 PK$NUM_PEAK: 50
7431 PK$PEAK: m/z int. rel.int.
7432 101.071632385254 21183.01171875 8.79
7433 110.024345397949 4356.50732421875 1.81
7434 115.050491333008 95092.8828125 39.44
7435 115.058029174805 5113.0302734375 2.12
7436 125.035163879395 3798.44970703125 1.58
7437 128.03466796875 7057.6240234375 2.93
7438 129.066192626953 14344.888671875 5.95
7439 132.076797485352 241117.15625 100
7440 136.039596557617 19952.20703125 8.27
7441 138.091293334961 7483.42236328125 3.1
7442 139.050628662109 14222.2255859375 5.9
7443 139.131530761719 3395.9853515625 1.41
7444 153.06575012207 6803.0126953125 2.82
7445 156.076614379883 6305.38037109375 2.62
7446 164.034301757812 8484.1953125 3.52
7447 167.044952392578 8397.5390625 3.48
7448 170.983276367188 3608.68090820312 1.5
7449 181.060546875 27577.30859375 11.44
7450 182.129257202148 23290.46875 9.66
7451 183.112838745117 27057.6171875 11.22
7452 183.282043457031 3755.23095703125 1.56
7453 184.071365356445 23913.513671875 9.92
7454 185.092208862305 13970.9443359375 5.79
7455 198.087966918945 5590.96142578125 2.32
7456 201.086441040039 5095.77099609375 2.11
7457 209.055572509766 59876.9453125 24.83
7458 211.107772827148 12975.3623046875 5.38
7459 213.087799072266 5400.66064453125 2.24
7460 215.114074707031 5145.68017578125 2.13
7461 220.108795166016 14700.2373046875 6.1
7462 221.093078613281 4728.6259765625 1.96
7463 226.082061767578 96564.5859375 40.05
7464 226.604354858398 3716.79638671875 1.54
7465 237.134994506836 4390.27392578125 1.82
7466 238.118011474609 13940.3623046875 5.78
7467 243.108535766602 103141.328125 42.78
7468 263.102355957031 24783.052734375 10.28
7469 266.114227294922 19456.26953125 8.07
7470 279.144805908203 32799.67578125 13.6
7471 280.128326416016 29510.955078125 12.24
7472 283.140472412109 6341.9501953125 2.63
7473 285.156372070312 5746.60009765625 2.38
7474 303.174591064453 3790.90161132812 1.57
7475 304.180053710938 17383.96875 7.21
7476 308.125305175781 15675.556640625 6.5
7477 324.118499755859 8504.177734375 3.53
7478 325.152770996094 6104.4619140625 2.53
7479 342.175933837891 6313.189453125 2.62
7480 372.336669921875 3619.55493164062 1.5
7481 382.172210693359 4940.5458984375 2.05
7482
7483 RECORD_TITLE: MZ:422.249 | RT:77.3 | grpid:661 | file:1 | adduct:NA
7484 MS$FOCUSED_ION: PRECURSOR_M/Z 422.2490234375
7485 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
7486 XCMS groupid (grpid): 661
7487 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7488 PK$NUM_PEAK: 11
7489 PK$PEAK: m/z int. rel.int.
7490 102.055618286133 3558.69995117188 20.47
7491 120.081420898438 3910.62768554688 22.49
7492 132.10188293457 4685.72998046875 26.95
7493 139.996002197266 3161.169921875 18.18
7494 164.107666015625 5133.0185546875 29.52
7495 169.504211425781 3314.57250976562 19.06
7496 230.140182495117 3358.00244140625 19.31
7497 241.255187988281 3994.02172851562 22.97
7498 243.135986328125 4222.09765625 24.28
7499 339.154357910156 17388.83984375 100
7500 387.176788330078 4423.681640625 25.44
7501
7502 RECORD_TITLE: MZ:422.249 | RT:77.5 | grpid:661 | file:2 | adduct:NA
7503 MS$FOCUSED_ION: PRECURSOR_M/Z 422.248962402344
7504 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
7505 XCMS groupid (grpid): 661
7506 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7507 PK$NUM_PEAK: 12
7508 PK$PEAK: m/z int. rel.int.
7509 120.080558776855 4530.3798828125 17.86
7510 132.1025390625 3071.50122070312 12.11
7511 152.552886962891 3656.74609375 14.41
7512 164.107437133789 5435.71533203125 21.43
7513 174.759521484375 3360.31762695312 13.25
7514 243.135345458984 3760.61889648438 14.82
7515 244.20588684082 3930.2548828125 15.49
7516 267.45654296875 4267.03759765625 16.82
7517 339.155120849609 25369.70703125 100
7518 404.268035888672 3815.27880859375 15.04
7519 438.548736572266 3631.70874023438 14.32
7520 442.898986816406 3885.36962890625 15.31
7521
7522 RECORD_TITLE: MZ:423.1868 | RT:84.2 | grpid:664 | file:1 | adduct:NA
7523 MS$FOCUSED_ION: PRECURSOR_M/Z 423.186798095703
7524 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
7525 XCMS groupid (grpid): 664
7526 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7527 PK$NUM_PEAK: 25
7528 PK$PEAK: m/z int. rel.int.
7529 101.071411132812 46732.83203125 5.16
7530 102.055374145508 88983.625 9.83
7531 103.054443359375 24983.80859375 2.76
7532 105.530052185059 3419.52978515625 0.38
7533 110.183616638184 3628.88647460938 0.4
7534 120.081016540527 905217.25 100
7535 129.066268920898 31941.962890625 3.53
7536 130.049987792969 396376.3125 43.79
7537 131.049407958984 5914.91162109375 0.65
7538 147.076416015625 280807.375 31.02
7539 172.265274047852 3955.26342773438 0.44
7540 186.091079711914 48435.109375 5.35
7541 195.076812744141 14915.5986328125 1.65
7542 204.101287841797 5574.19091796875 0.62
7543 206.006805419922 3512.30712890625 0.39
7544 213.086929321289 7143.0380859375 0.79
7545 223.071517944336 24099.07421875 2.66
7546 231.111724853516 4500.54296875 0.5
7547 240.097366333008 25176.005859375 2.78
7548 241.081497192383 67114.1484375 7.41
7549 249.123306274414 153377.234375 16.94
7550 258.108184814453 74684.1171875 8.25
7551 276.116180419922 4201.1201171875 0.46
7552 277.118377685547 22414.9140625 2.48
7553 410.809265136719 3803.65478515625 0.42
7554
7555 RECORD_TITLE: MZ:429.1367 | RT:71.2 | grpid:678 | file:1 | adduct:NA
7556 MS$FOCUSED_ION: PRECURSOR_M/Z 429.136749267578
7557 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434
7558 XCMS groupid (grpid): 678
7559 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7560 PK$NUM_PEAK: 34
7561 PK$PEAK: m/z int. rel.int.
7562 100.719017028809 3763.74951171875 0.58
7563 109.076683044434 18840.978515625 2.91
7564 110.071876525879 18479.02734375 2.85
7565 112.021873474121 78056.578125 12.04
7566 114.037590026855 15555.1708984375 2.4
7567 122.071655273438 7511.3359375 1.16
7568 126.549896240234 3256.05395507812 0.5
7569 127.032569885254 457077.0625 70.5
7570 128.040374755859 648347.875 100
7571 129.048141479492 51665.93359375 7.97
7572 136.087417602539 19430.15625 3
7573 137.09489440918 21665.439453125 3.34
7574 138.102462768555 31454.048828125 4.85
7575 139.032348632812 69653.890625 10.74
7576 140.147064208984 3347.60473632812 0.52
7577 141.048049926758 132073.6875 20.37
7578 145.079452514648 3976.85620117188 0.61
7579 155.081192016602 30549.0234375 4.71
7580 160.029907226562 30861.3671875 4.76
7581 164.081466674805 7815.2744140625 1.21
7582 167.027679443359 6606.12353515625 1.02
7583 168.059814453125 8062.05712890625 1.24
7584 169.067153930664 6428.11572265625 0.99
7585 170.07453918457 153756.453125 23.72
7586 182.092361450195 359509.125 55.45
7587 184.108322143555 22293.837890625 3.44
7588 185.037658691406 81344.8984375 12.55
7589 208.914321899414 3762.73291015625 0.58
7590 212.58805847168 3808.69091796875 0.59
7591 214.064086914062 37700.02734375 5.81
7592 215.073211669922 13744.177734375 2.12
7593 216.080032348633 237749.8125 36.67
7594 217.347595214844 4307.0146484375 0.66
7595 429.138000488281 48227.66796875 7.44
7596
7597 RECORD_TITLE: MZ:429.1367 | RT:71.2 | grpid:678 | file:1 | adduct:NA
7598 MS$FOCUSED_ION: PRECURSOR_M/Z 429.136657714844
7599 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434
7600 XCMS groupid (grpid): 678
7601 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7602 PK$NUM_PEAK: 33
7603 PK$PEAK: m/z int. rel.int.
7604 109.076507568359 22044.865234375 3.31
7605 112.021881103516 66717.8671875 10.01
7606 114.025039672852 16686.34765625 2.5
7607 114.03784942627 6451.80712890625 0.97
7608 122.071868896484 6111.48876953125 0.92
7609 127.032615661621 440292.4375 66.09
7610 128.040405273438 666185.875 100
7611 129.048217773438 59429.23046875 8.92
7612 136.077117919922 5078.5029296875 0.76
7613 136.087295532227 17557.265625 2.64
7614 137.094985961914 34755.11328125 5.22
7615 138.102890014648 20192.841796875 3.03
7616 139.032318115234 79038.703125 11.86
7617 141.048095703125 135454.359375 20.33
7618 155.081649780273 32676.794921875 4.91
7619 156.059188842773 3926.3798828125 0.59
7620 160.030471801758 23645.40234375 3.55
7621 164.082214355469 5227.69775390625 0.78
7622 167.027481079102 8476.669921875 1.27
7623 169.067855834961 4015.56958007812 0.6
7624 170.074661254883 128845.4375 19.34
7625 182.092468261719 363728.375 54.6
7626 184.108291625977 17903.1328125 2.69
7627 185.037673950195 76403.6640625 11.47
7628 200.7451171875 3717.48681640625 0.56
7629 214.064651489258 40731.85546875 6.11
7630 215.071594238281 30723.140625 4.61
7631 216.080001831055 235382.03125 35.33
7632 220.97737121582 4221.736328125 0.63
7633 328.149810791016 4235.30517578125 0.64
7634 429.136077880859 48445.8046875 7.27
7635 429.189208984375 7144.87353515625 1.07
7636 443.335296630859 3914.4736328125 0.59
7637
7638 RECORD_TITLE: MZ:429.1368 | RT:71.4 | grpid:678 | file:2 | adduct:NA
7639 MS$FOCUSED_ION: PRECURSOR_M/Z 429.136810302734
7640 AC$CHROMATOGRAPHY: RETENTION_TIME 71.396808
7641 XCMS groupid (grpid): 678
7642 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7643 PK$NUM_PEAK: 32
7644 PK$PEAK: m/z int. rel.int.
7645 100.022125244141 4625.44140625 0.64
7646 109.076416015625 19346.69921875 2.69
7647 110.071472167969 8704.068359375 1.21
7648 110.401245117188 3418.24340820312 0.47
7649 112.021965026855 87844.1875 12.2
7650 113.366981506348 3165.77563476562 0.44
7651 114.024726867676 6157.892578125 0.86
7652 114.037490844727 8374.06640625 1.16
7653 122.071517944336 5513.88037109375 0.77
7654 127.032569885254 459943.3125 63.89
7655 128.040390014648 719854 100
7656 129.048110961914 53584.71875 7.44
7657 131.77490234375 3932.56909179688 0.55
7658 136.086624145508 26817.744140625 3.73
7659 137.094833374023 33191.3671875 4.61
7660 138.102523803711 31406.271484375 4.36
7661 139.032531738281 85316.6328125 11.85
7662 140.118148803711 4881.15966796875 0.68
7663 141.048004150391 152383.03125 21.17
7664 155.081878662109 42803.56640625 5.95
7665 156.059112548828 3953.724609375 0.55
7666 160.029403686523 26025.349609375 3.62
7667 164.081985473633 6645.40478515625 0.92
7668 167.027862548828 4613.89794921875 0.64
7669 170.074584960938 162332.828125 22.55
7670 182.092346191406 357397.625 49.65
7671 184.10823059082 20024.080078125 2.78
7672 185.037933349609 71179.25 9.89
7673 214.063705444336 40155.98046875 5.58
7674 215.072799682617 20763.31640625 2.88
7675 216.080032348633 214835.734375 29.84
7676 429.137145996094 43531.05078125 6.05
7677
7678 RECORD_TITLE: MZ:429.1367 | RT:71.4 | grpid:678 | file:2 | adduct:NA
7679 MS$FOCUSED_ION: PRECURSOR_M/Z 429.136688232422
7680 AC$CHROMATOGRAPHY: RETENTION_TIME 71.396808
7681 XCMS groupid (grpid): 678
7682 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7683 PK$NUM_PEAK: 38
7684 PK$PEAK: m/z int. rel.int.
7685 107.576271057129 4735.4990234375 0.59
7686 109.07649230957 21691.41796875 2.68
7687 110.071670532227 13312.728515625 1.65
7688 112.021759033203 87364.3046875 10.8
7689 114.037368774414 16917.806640625 2.09
7690 115.541198730469 3385.00244140625 0.42
7691 121.469749450684 3152.97924804688 0.39
7692 122.07152557373 6929.45947265625 0.86
7693 126.233474731445 3327.49194335938 0.41
7694 127.032577514648 527242.625 65.2
7695 128.040374755859 808653.5 100
7696 129.048263549805 64529.76171875 7.98
7697 129.066558837891 4622.013671875 0.57
7698 136.077026367188 5215.736328125 0.64
7699 136.086959838867 22264.021484375 2.75
7700 137.094802856445 40026.484375 4.95
7701 138.102523803711 30174.3828125 3.73
7702 139.032348632812 74597.046875 9.22
7703 140.118377685547 5621.3935546875 0.7
7704 141.04801940918 154674.65625 19.13
7705 142.019592285156 3923.31298828125 0.49
7706 155.081085205078 37450.2578125 4.63
7707 158.311553955078 3326.94677734375 0.41
7708 160.030166625977 29954.84375 3.7
7709 160.364395141602 3934.6845703125 0.49
7710 164.08171081543 7851.50390625 0.97
7711 167.027648925781 17623.96875 2.18
7712 168.05908203125 4920.30078125 0.61
7713 170.07453918457 172543.546875 21.34
7714 182.092407226562 422166.375 52.21
7715 184.107681274414 29921.416015625 3.7
7716 185.037811279297 103199.3671875 12.76
7717 192.237030029297 4258.80029296875 0.53
7718 214.064086914062 41890.56640625 5.18
7719 215.072387695312 30280.93359375 3.74
7720 216.080032348633 273273.9375 33.79
7721 429.138336181641 53041.6484375 6.56
7722 429.190673828125 6378.42626953125 0.79
7723
7724 RECORD_TITLE: MZ:436.2162 | RT:113.6 | grpid:699 | file:1 | adduct:NA
7725 MS$FOCUSED_ION: PRECURSOR_M/Z 436.216247558594
7726 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
7727 XCMS groupid (grpid): 699
7728 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7729 PK$NUM_PEAK: 10
7730 PK$PEAK: m/z int. rel.int.
7731 114.550689697266 3498.04321289062 3.12
7732 126.055046081543 4136.9013671875 3.69
7733 198.05632019043 3261.10668945312 2.91
7734 211.105438232422 20831.2734375 18.6
7735 238.933578491211 3566.369140625 3.18
7736 308.157409667969 49625.7265625 44.32
7737 308.725555419922 3355.22119140625 3
7738 391.194641113281 36035.12109375 32.18
7739 419.187896728516 22114.62890625 19.75
7740 436.216918945312 111983.46875 100
7741
7742 RECORD_TITLE: MZ:437.26 | RT:82.7 | grpid:705 | file:1 | adduct:NA
7743 MS$FOCUSED_ION: PRECURSOR_M/Z 437.259979248047
7744 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066
7745 XCMS groupid (grpid): 705
7746 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7747 PK$NUM_PEAK: 10
7748 PK$PEAK: m/z int. rel.int.
7749 132.101959228516 26250.365234375 82.02
7750 147.764419555664 3555.626953125 11.11
7751 173.128616333008 14910.4609375 46.59
7752 219.134216308594 19101.32421875 59.68
7753 237.121032714844 7274.22998046875 22.73
7754 241.079193115234 6411.599609375 20.03
7755 272.117065429688 3352.75439453125 10.48
7756 338.132080078125 19161.25 59.87
7757 434.605041503906 3691.54809570312 11.53
7758 437.200073242188 32005.328125 100
7759
7760 RECORD_TITLE: MZ:437.26 | RT:82.9 | grpid:705 | file:2 | adduct:NA
7761 MS$FOCUSED_ION: PRECURSOR_M/Z 437.260040283203
7762 AC$CHROMATOGRAPHY: RETENTION_TIME 82.86993
7763 XCMS groupid (grpid): 705
7764 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7765 PK$NUM_PEAK: 17
7766 PK$PEAK: m/z int. rel.int.
7767 101.581962585449 3264.87109375 10.21
7768 116.071166992188 3482.65063476562 10.89
7769 132.102020263672 19473.271484375 60.91
7770 140.506622314453 3661.59790039062 11.45
7771 166.32194519043 3513.9169921875 10.99
7772 173.128753662109 15184.3408203125 47.5
7773 190.630355834961 3462.4130859375 10.83
7774 219.134170532227 18775.388671875 58.73
7775 223.021774291992 3237.18212890625 10.13
7776 237.121124267578 13793.3681640625 43.15
7777 241.079345703125 14506.5341796875 45.38
7778 272.986541748047 3474.1796875 10.87
7779 298.806793212891 3269.32861328125 10.23
7780 319.409149169922 3631.1552734375 11.36
7781 328.813140869141 3904.8525390625 12.21
7782 338.132141113281 23234.115234375 72.68
7783 437.202575683594 31969.298828125 100
7784
7785 RECORD_TITLE: MZ:452.1902 | RT:112.8 | grpid:739 | file:1 | adduct:NA
7786 MS$FOCUSED_ION: PRECURSOR_M/Z 452.190155029297
7787 AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446
7788 XCMS groupid (grpid): 739
7789 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7790 PK$NUM_PEAK: 4
7791 PK$PEAK: m/z int. rel.int.
7792 173.128677368164 4687.68310546875 10.24
7793 242.185913085938 4649.87841796875 10.16
7794 431.172515869141 3883.38818359375 8.48
7795 452.188873291016 45768.69140625 100
7796
7797 RECORD_TITLE: MZ:452.1902 | RT:113 | grpid:739 | file:2 | adduct:NA
7798 MS$FOCUSED_ION: PRECURSOR_M/Z 452.190155029297
7799 AC$CHROMATOGRAPHY: RETENTION_TIME 112.983072
7800 XCMS groupid (grpid): 739
7801 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7802 PK$NUM_PEAK: 7
7803 PK$PEAK: m/z int. rel.int.
7804 102.97029876709 3784.47021484375 9.16
7805 104.049896240234 3122.90185546875 7.56
7806 116.335182189941 3076.12817382812 7.45
7807 116.576026916504 2942.82885742188 7.12
7808 173.128372192383 19179.625 46.43
7809 183.460662841797 3233.1337890625 7.83
7810 452.1904296875 41310.8359375 100
7811
7812 RECORD_TITLE: MZ:461.2099 | RT:76.5 | grpid:757 | file:1 | adduct:NA
7813 MS$FOCUSED_ION: PRECURSOR_M/Z 461.209899902344
7814 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
7815 XCMS groupid (grpid): 757
7816 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7817 PK$NUM_PEAK: 6
7818 PK$PEAK: m/z int. rel.int.
7819 112.037246704102 77182.6015625 4.57
7820 150.591278076172 5008.4482421875 0.3
7821 153.052520751953 54224.6796875 3.21
7822 194.079025268555 6284.025390625 0.37
7823 224.089447021484 78458.5234375 4.65
7824 242.099761962891 1689058.875 100
7825
7826 RECORD_TITLE: MZ:461.2099 | RT:77.5 | grpid:757 | file:2 | adduct:NA
7827 MS$FOCUSED_ION: PRECURSOR_M/Z 461.209899902344
7828 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
7829 XCMS groupid (grpid): 757
7830 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7831 PK$NUM_PEAK: 9
7832 PK$PEAK: m/z int. rel.int.
7833 108.938446044922 3487.57153320312 0.29
7834 110.10814666748 3973.40063476562 0.33
7835 112.037155151367 50994.21484375 4.27
7836 143.304336547852 4037.703125 0.34
7837 153.052108764648 29027.23828125 2.43
7838 194.078918457031 4671.78271484375 0.39
7839 224.089462280273 48872.16015625 4.09
7840 242.09977722168 1194436.5 100
7841 483.839416503906 4609.6552734375 0.39
7842
7843 RECORD_TITLE: MZ:462.2188 | RT:57.7 | grpid:759 | file:2 | adduct:NA
7844 MS$FOCUSED_ION: PRECURSOR_M/Z 462.218811035156
7845 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356
7846 XCMS groupid (grpid): 759
7847 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7848 PK$NUM_PEAK: 33
7849 PK$PEAK: m/z int. rel.int.
7850 102.055290222168 25408.091796875 7.69
7851 114.073616027832 4833.80419921875 1.46
7852 115.087074279785 4629.81689453125 1.4
7853 116.070701599121 7154.1357421875 2.16
7854 118.086708068848 16256.9169921875 4.92
7855 120.065902709961 45274.0078125 13.7
7856 127.086898803711 6351.52294921875 1.92
7857 129.102325439453 330451.9375 100
7858 130.050109863281 20902.541015625 6.33
7859 139.086563110352 4282.58251953125 1.3
7860 141.065887451172 19794.552734375 5.99
7861 143.081634521484 4180.470703125 1.27
7862 145.060836791992 12183.693359375 3.69
7863 155.082183837891 6239.6240234375 1.89
7864 155.117782592773 16064.8671875 4.86
7865 157.097106933594 126526.3125 38.29
7866 159.076431274414 88771.7109375 26.86
7867 169.824691772461 3394.9814453125 1.03
7868 173.09196472168 47060.4453125 14.24
7869 175.107482910156 14841.31640625 4.49
7870 183.076766967773 6105.44970703125 1.85
7871 183.113021850586 14382.08203125 4.35
7872 187.071426391602 43003.76171875 13.01
7873 187.107849121094 41273.53125 12.49
7874 191.102890014648 6334.61572265625 1.92
7875 215.102142333984 27825.716796875 8.42
7876 252.097564697266 4154.2255859375 1.26
7877 262.139984130859 4305.97509765625 1.3
7878 270.107604980469 18771.7109375 5.68
7879 272.124145507812 107939.2109375 32.66
7880 274.102722167969 5811.99951171875 1.76
7881 288.119079589844 46286.41015625 14.01
7882 359.028900146484 14643.9267578125 4.43
7883
7884 RECORD_TITLE: MZ:476.1868 | RT:81.2 | grpid:787 | file:1 | adduct:NA
7885 MS$FOCUSED_ION: PRECURSOR_M/Z 476.186828613281
7886 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
7887 XCMS groupid (grpid): 787
7888 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7889 PK$NUM_PEAK: 25
7890 PK$PEAK: m/z int. rel.int.
7891 102.055404663086 20465.25 11.34
7892 102.06177520752 3275.78784179688 1.82
7893 103.278198242188 3364.96044921875 1.86
7894 112.885681152344 3330.005859375 1.85
7895 116.070892333984 18159.37890625 10.06
7896 126.054763793945 43490.20703125 24.1
7897 127.058601379395 15861.7431640625 8.79
7898 130.049987792969 19434.638671875 10.77
7899 131.052932739258 3582.9775390625 1.99
7900 138.054931640625 180482.1875 100
7901 139.058502197266 99697.390625 55.24
7902 144.065490722656 49917.9921875 27.66
7903 145.068832397461 21013.943359375 11.64
7904 148.06037902832 60128.3203125 33.32
7905 149.063781738281 16193.435546875 8.97
7906 164.992126464844 3413.22827148438 1.89
7907 168.065734863281 34263.20703125 18.98
7908 169.069137573242 19527.5078125 10.82
7909 186.076034545898 28047.16015625 15.54
7910 187.079391479492 15926.552734375 8.82
7911 218.489898681641 3360.4560546875 1.86
7912 276.075775146484 5057.33740234375 2.8
7913 292.791442871094 3937.0400390625 2.18
7914 302.142669677734 24162.619140625 13.39
7915 396.660095214844 3955.03051757812 2.19
7916
7917 RECORD_TITLE: MZ:476.187 | RT:81.3 | grpid:787 | file:2 | adduct:NA
7918 MS$FOCUSED_ION: PRECURSOR_M/Z 476.186981201172
7919 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292
7920 XCMS groupid (grpid): 787
7921 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7922 PK$NUM_PEAK: 22
7923 PK$PEAK: m/z int. rel.int.
7924 102.055328369141 20673.876953125 11.67
7925 116.070785522461 22201.716796875 12.53
7926 126.055053710938 32399.587890625 18.28
7927 127.058502197266 7502.18603515625 4.23
7928 130.050018310547 7830.02587890625 4.42
7929 138.055023193359 177192.3125 100
7930 139.058303833008 75495.484375 42.61
7931 144.065582275391 48090.71875 27.14
7932 145.068878173828 14527.271484375 8.2
7933 148.060287475586 50748.44140625 28.64
7934 149.064025878906 19258.330078125 10.87
7935 168.065933227539 29146.37890625 16.45
7936 169.068939208984 18230.23046875 10.29
7937 186.076019287109 17442.25 9.84
7938 187.079437255859 19129.1875 10.8
7939 199.405822753906 3979.18115234375 2.25
7940 241.122634887695 3873.60595703125 2.19
7941 259.666381835938 4058.85961914062 2.29
7942 267.132629394531 3835.806640625 2.16
7943 276.075805664062 5290.05908203125 2.99
7944 301.139099121094 8046.48291015625 4.54
7945 302.141845703125 19948.310546875 11.26
7946
7947 RECORD_TITLE: MZ:476.187 | RT:81.3 | grpid:787 | file:2 | adduct:NA
7948 MS$FOCUSED_ION: PRECURSOR_M/Z 476.187042236328
7949 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292
7950 XCMS groupid (grpid): 787
7951 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7952 PK$NUM_PEAK: 22
7953 PK$PEAK: m/z int. rel.int.
7954 102.055328369141 22602.8671875 8.37
7955 103.568260192871 3338.787109375 1.24
7956 109.02855682373 5442.65234375 2.02
7957 116.07088470459 19897.814453125 7.37
7958 117.074157714844 4382.4052734375 1.62
7959 126.055374145508 51406.1171875 19.04
7960 127.058456420898 22398.7109375 8.3
7961 130.050048828125 22067.697265625 8.17
7962 138.054916381836 269978.96875 100
7963 139.058486938477 126771.1875 46.96
7964 144.065582275391 61227.703125 22.68
7965 145.069046020508 33886.6875 12.55
7966 148.060440063477 91076.7421875 33.73
7967 149.064071655273 26683.80078125 9.88
7968 168.065292358398 40215.578125 14.9
7969 169.069198608398 34653.2890625 12.84
7970 186.076416015625 39170.015625 14.51
7971 187.079940795898 24879.5 9.22
7972 301.139862060547 19206.294921875 7.11
7973 302.141815185547 33403.7578125 12.37
7974 360.640808105469 4196.35400390625 1.55
7975 480.125091552734 3905.12133789062 1.45
7976
7977 RECORD_TITLE: MZ:487.1776 | RT:66.7 | grpid:812 | file:1 | adduct:NA
7978 MS$FOCUSED_ION: PRECURSOR_M/Z 487.177612304688
7979 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
7980 XCMS groupid (grpid): 812
7981 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7982 PK$NUM_PEAK: 6
7983 PK$PEAK: m/z int. rel.int.
7984 103.690208435059 5716.66162109375 0.05
7985 112.050834655762 10987300 100
7986 174.621200561523 5244.80419921875 0.05
7987 200.266555786133 5990.37744140625 0.05
7988 244.092468261719 104115.34375 0.95
7989 448.8837890625 6051.86181640625 0.06
7990
7991 RECORD_TITLE: MZ:487.1779 | RT:66.9 | grpid:812 | file:2 | adduct:NA
7992 MS$FOCUSED_ION: PRECURSOR_M/Z 487.177856445312
7993 AC$CHROMATOGRAPHY: RETENTION_TIME 66.865908
7994 XCMS groupid (grpid): 812
7995 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
7996 PK$NUM_PEAK: 3
7997 PK$PEAK: m/z int. rel.int.
7998 112.050857543945 12582074 100
7999 244.092895507812 124155.421875 0.99
8000 294.906677246094 6473.75732421875 0.05
8001
8002 RECORD_TITLE: MZ:494.1976 | RT:49.9 | grpid:830 | file:1 | adduct:NA
8003 MS$FOCUSED_ION: PRECURSOR_M/Z 494.197631835938
8004 AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528
8005 XCMS groupid (grpid): 830
8006 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
8007 PK$NUM_PEAK: 31
8008 PK$PEAK: m/z int. rel.int.
8009 102.055335998535 154721.296875 15
8010 102.392883300781 3496.21337890625 0.34
8011 108.04434967041 4591.63720703125 0.45
8012 109.028770446777 37006.1171875 3.59
8013 112.050483703613 5202.08544921875 0.5
8014 114.055534362793 7487.91796875 0.73
8015 116.070945739746 152841.71875 14.82
8016 126.055137634277 384054.9375 37.24
8017 127.038932800293 16765.65234375 1.63
8018 130.049896240234 134547.890625 13.05
8019 131.064346313477 4367.2939453125 0.42
8020 133.538024902344 3557.1923828125 0.34
8021 134.355972290039 4310.93603515625 0.42
8022 138.054977416992 1031208.0625 100
8023 140.379119873047 4150.32763671875 0.4
8024 144.054061889648 6955.7412109375 0.67
8025 144.065582275391 279825.71875 27.14
8026 148.060394287109 517862.25 50.22
8027 168.051147460938 6748.05224609375 0.65
8028 168.065536499023 166781.046875 16.17
8029 186.076080322266 123645.5625 11.99
8030 219.097274780273 9423.3818359375 0.91
8031 230.102645874023 6362.16259765625 0.62
8032 258.096160888672 9424.5302734375 0.91
8033 285.323272705078 4496.87939453125 0.44
8034 291.116821289062 6737.97021484375 0.65
8035 301.107269287109 5462.4970703125 0.53
8036 301.138977050781 93043.8828125 9.02
8037 319.864624023438 4290.947265625 0.42
8038 329.134429931641 7357.294921875 0.71
8039 426.685913085938 4104.65283203125 0.4
8040
8041 RECORD_TITLE: MZ:494.1976 | RT:50.1 | grpid:830 | file:2 | adduct:NA
8042 MS$FOCUSED_ION: PRECURSOR_M/Z 494.197631835938
8043 AC$CHROMATOGRAPHY: RETENTION_TIME 50.0837946
8044 XCMS groupid (grpid): 830
8045 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
8046 PK$NUM_PEAK: 29
8047 PK$PEAK: m/z int. rel.int.
8048 101.02392578125 4665.49853515625 0.46
8049 102.05541229248 139830.640625 13.9
8050 108.044906616211 7338.142578125 0.73
8051 109.028587341309 34949.8125 3.47
8052 110.060516357422 4515.4990234375 0.45
8053 114.055053710938 8607.400390625 0.86
8054 116.070930480957 143212.125 14.24
8055 126.055122375488 382392.125 38.01
8056 127.039169311523 22511.798828125 2.24
8057 130.049911499023 114702.28125 11.4
8058 136.169921875 4170.79638671875 0.41
8059 138.054992675781 1006045.75 100
8060 144.065567016602 271017.65625 26.94
8061 148.060394287109 530132.8125 52.69
8062 150.054046630859 3918.6318359375 0.39
8063 168.065612792969 182116.0625 18.1
8064 186.076141357422 123048.53125 12.23
8065 197.289779663086 4408.47607421875 0.44
8066 219.09797668457 7606.20068359375 0.76
8067 230.102798461914 9371.7431640625 0.93
8068 239.558517456055 4159.935546875 0.41
8069 258.096801757812 15609.2587890625 1.55
8070 291.118927001953 8675.626953125 0.86
8071 301.139556884766 84987.3046875 8.45
8072 302.220367431641 3734.84155273438 0.37
8073 329.133361816406 18578.4765625 1.85
8074 332.25048828125 4750.3056640625 0.47
8075 342.581665039062 3982.03881835938 0.4
8076 376.824645996094 3809.353515625 0.38
8077
8078 RECORD_TITLE: MZ:498.1687 | RT:81.2 | grpid:840 | file:1 | adduct:NA
8079 MS$FOCUSED_ION: PRECURSOR_M/Z 498.168731689453
8080 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
8081 XCMS groupid (grpid): 840
8082 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
8083 PK$NUM_PEAK: 27
8084 PK$PEAK: m/z int. rel.int.
8085 110.071174621582 19027.2734375 1.64
8086 113.020904541016 9368.123046875 0.81
8087 126.054611206055 5812.5556640625 0.5
8088 127.031745910645 4190.18701171875 0.36
8089 136.075302124023 22934.310546875 1.98
8090 137.078796386719 9176.759765625 0.79
8091 138.054428100586 23509.2890625 2.03
8092 148.036193847656 6227.35693359375 0.54
8093 170.04133605957 5330.70458984375 0.46
8094 186.075622558594 4476.88330078125 0.39
8095 208.057647705078 61292.54296875 5.3
8096 210.997604370117 4414.2978515625 0.38
8097 214.955703735352 4026.87036132812 0.35
8098 226.068435668945 138242.484375 11.95
8099 236.147445678711 7551.0751953125 0.65
8100 241.538787841797 4289.0048828125 0.37
8101 279.094696044922 23287.87890625 2.01
8102 297.103424072266 4021.5634765625 0.35
8103 298.089477539062 604584.8125 52.24
8104 313.098754882812 4193.3427734375 0.36
8105 323.121063232422 447545.03125 38.67
8106 351.115936279297 177400.859375 15.33
8107 368.141418457031 7687.5947265625 0.66
8108 369.126556396484 840579.1875 72.63
8109 452.164520263672 46214.9140625 3.99
8110 480.158355712891 21752.802734375 1.88
8111 498.169158935547 1157278.375 100
8112
8113 RECORD_TITLE: MZ:498.1689 | RT:81.3 | grpid:840 | file:2 | adduct:NA
8114 MS$FOCUSED_ION: PRECURSOR_M/Z 498.168914794922
8115 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292
8116 XCMS groupid (grpid): 840
8117 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
8118 PK$NUM_PEAK: 21
8119 PK$PEAK: m/z int. rel.int.
8120 106.049766540527 6611.89404296875 0.52
8121 110.071022033691 19734.185546875 1.56
8122 113.020729064941 9306.251953125 0.74
8123 136.075790405273 30731.45703125 2.43
8124 138.054565429688 21605.92578125 1.71
8125 167.347625732422 4180.2548828125 0.33
8126 180.837631225586 3948.50952148438 0.31
8127 184.057907104492 8015.86474609375 0.63
8128 208.058547973633 55579.5703125 4.39
8129 226.046966552734 7511.52294921875 0.59
8130 226.068435668945 155661.140625 12.3
8131 236.14729309082 4748.50634765625 0.38
8132 279.094757080078 26303.89453125 2.08
8133 298.089416503906 625621.25 49.43
8134 323.121215820312 485592.5 38.36
8135 351.116119384766 216191.140625 17.08
8136 368.143646240234 8117.44580078125 0.64
8137 369.126617431641 931572.6875 73.6
8138 452.164489746094 61435.125 4.85
8139 480.157287597656 16194.7509765625 1.28
8140 498.169281005859 1265792.25 100
8141
8142 RECORD_TITLE: MZ:498.1697 | RT:81.3 | grpid:840 | file:2 | adduct:NA
8143 MS$FOCUSED_ION: PRECURSOR_M/Z 498.169708251953
8144 AC$CHROMATOGRAPHY: RETENTION_TIME 81.344292
8145 XCMS groupid (grpid): 840
8146 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
8147 PK$NUM_PEAK: 13
8148 PK$PEAK: m/z int. rel.int.
8149 101.778099060059 3795.03295898438 25.33
8150 109.610725402832 3484.1552734375 23.26
8151 159.81298828125 3442.19995117188 22.98
8152 188.469665527344 3955.94091796875 26.41
8153 195.686859130859 3936.31909179688 26.27
8154 200.988327026367 3759.4541015625 25.09
8155 244.78190612793 4454.5654296875 29.73
8156 276.721008300781 3612.77392578125 24.12
8157 296.157531738281 4649.9521484375 31.04
8158 308.5830078125 4018.92358398438 26.83
8159 311.841857910156 3540.38208007812 23.63
8160 369.124267578125 5257.81591796875 35.1
8161 498.169372558594 14981.3701171875 100
8162
8163 RECORD_TITLE: MZ:499.2504 | RT:129.3 | grpid:843 | file:1 | adduct:NA
8164 MS$FOCUSED_ION: PRECURSOR_M/Z 499.250396728516
8165 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086
8166 XCMS groupid (grpid): 843
8167 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
8168 PK$NUM_PEAK: 8
8169 PK$PEAK: m/z int. rel.int.
8170 118.086380004883 7052.74462890625 0.36
8171 119.035583496094 4770.26611328125 0.24
8172 137.045806884766 1959734 100
8173 143.80290222168 3752.88916015625 0.19
8174 185.164245605469 6015.66552734375 0.31
8175 188.177719116211 3627.47534179688 0.19
8176 231.17024230957 75057.1484375 3.83
8177 473.909973144531 4030.2705078125 0.21
8178
8179 RECORD_TITLE: MZ:499.2504 | RT:129.5 | grpid:843 | file:2 | adduct:NA
8180 MS$FOCUSED_ION: PRECURSOR_M/Z 499.250396728516
8181 AC$CHROMATOGRAPHY: RETENTION_TIME 129.525558
8182 XCMS groupid (grpid): 843
8183 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'all' msPurity version:1.12.0
8184 PK$NUM_PEAK: 4
8185 PK$PEAK: m/z int. rel.int.
8186 110.034912109375 5403.05908203125 0.28
8187 118.08659362793 4443.796875 0.23
8188 137.045791625977 1921419.375 100
8189 231.170379638672 79803.1953125 4.15
8190