Mercurial > repos > computational-metabolomics > mspurity_spectralmatching

comparison test-data/createMSP_output_av_intra.msp @ 0:5ff9d40c7a42 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 12:31:31 -0500
parents
children
comparison
equal deleted inserted replaced
-1:000000000000 0:5ff9d40c7a42
1 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:1 | adduct:NA
2 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
3 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
4 XCMS groupid (grpid): 12
5 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' 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:112.0508 | RT:67.5 | grpid:12 | file:2 | adduct:NA
11 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
12 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
13 XCMS groupid (grpid): 12
14 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' 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:113.0354 | RT:83.4 | grpid:14 | file:1 | adduct:NA
21 MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282
22 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
23 XCMS groupid (grpid): 14
24 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' 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:113.0354 | RT:83.4 | grpid:14 | file:2 | adduct:NA
30 MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282
31 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
32 XCMS groupid (grpid): 14
33 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' 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:116.0706 | RT:47.7 | grpid:17 | file:1 | adduct:NA
40 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099
41 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
42 XCMS groupid (grpid): 17
43 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
44 PK$NUM_PEAK: 3
45 PK$PEAK: m/z int. rel.int.
46 116.016784667969 5682.14404296875 3.8
47 116.070899963379 149471.265625 100
48 116.10725402832 6152.61499023438 4.12
49
50 RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:2 | adduct:NA
51 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099
52 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
53 XCMS groupid (grpid): 17
54 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
55 PK$NUM_PEAK: 3
56 PK$PEAK: m/z int. rel.int.
57 116.016510009766 3662.43212890625 2.21
58 116.070892333984 165623.640625 100
59 116.107261657715 6898.55065917969 4.17
60
61 RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:1 | adduct:NA
62 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179
63 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
64 XCMS groupid (grpid): 41
65 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
66 PK$NUM_PEAK: 1
67 PK$PEAK: m/z int. rel.int.
68 132.102035522461 273406.25 100
69
70 RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:2 | adduct:NA
71 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179
72 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
73 XCMS groupid (grpid): 41
74 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
75 PK$NUM_PEAK: 1
76 PK$PEAK: m/z int. rel.int.
77 132.102035522461 402822.6875 100
78
79 RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:1 | adduct:NA
80 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527
81 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
82 XCMS groupid (grpid): 47
83 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
84 PK$NUM_PEAK: 12
85 PK$PEAK: m/z int. rel.int.
86 104.860054016113 30638.400390625 0.18
87 110.028198242188 67928.296875 0.4
88 110.035266876221 733295.444335938 4.35
89 110.559509277344 33952.66015625 0.2
90 112.050758361816 37811.4998779297 0.22
91 119.035530090332 552159.596679688 3.28
92 127.993309020996 1960.09631347656 0.01
93 128.045852661133 75962.28125 0.45
94 136.124038696289 2269.25805664062 0.01
95 137.045845031738 16858602.5 100
96 138.030548095703 43127.65234375 0.26
97 154.112442016602 2006.76232910156 0.01
98
99 RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:2 | adduct:NA
100 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527
101 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
102 XCMS groupid (grpid): 47
103 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
104 PK$NUM_PEAK: 9
105 PK$PEAK: m/z int. rel.int.
106 109.06566619873 2550.77392578125 0.04
107 110.035278320312 290341.673828125 4.45
108 112.050743103027 12029.1610107422 0.18
109 119.020355224609 16488.48828125 0.25
110 119.035415649414 200743.407226562 3.08
111 128.04508972168 18434.0234375 0.28
112 137.04581451416 6519742.5 100
113 138.029312133789 2125.6455078125 0.03
114 159.283874511719 2343.61376953125 0.04
115
116 RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:1 | adduct:NA
117 MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982
118 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
119 XCMS groupid (grpid): 48
120 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
121 PK$NUM_PEAK: 3
122 PK$PEAK: m/z int. rel.int.
123 110.060348510742 36283.7578125 6.69
124 110.072189331055 8668.18530273438 1.6
125 138.054916381836 542459.3125 100
126
127 RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:2 | adduct:NA
128 MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982
129 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
130 XCMS groupid (grpid): 48
131 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
132 PK$NUM_PEAK: 2
133 PK$PEAK: m/z int. rel.int.
134 110.060356140137 32966.80859375 8.97
135 138.054885864258 367633.15625 100
136
137 RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:1 | adduct:NA
138 MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006
139 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
140 XCMS groupid (grpid): 49
141 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
142 PK$NUM_PEAK: 7
143 PK$PEAK: m/z int. rel.int.
144 110.035133361816 4197.11962890625 1.03
145 111.032066345215 2933.20043945312 0.72
146 111.03865814209 19436.671875 4.75
147 120.031585693359 3442.69409179688 0.84
148 120.038940429688 10890.13671875 2.66
149 131.267166137695 2650.74243164062 0.65
150 138.049896240234 408864.25 100
151
152 RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:2 | adduct:NA
153 MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006
154 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
155 XCMS groupid (grpid): 49
156 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
157 PK$NUM_PEAK: 5
158 PK$PEAK: m/z int. rel.int.
159 111.032066345215 4279.24560546875 0.77
160 111.038848876953 24677.09765625 4.42
161 120.038902282715 18950.03125 3.39
162 137.396865844727 3584.59228515625 0.64
163 138.05012512207 558628.8125 100
164
165 RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:1 | adduct:NA
166 MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286
167 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
168 XCMS groupid (grpid): 51
169 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
170 PK$NUM_PEAK: 4
171 PK$PEAK: m/z int. rel.int.
172 108.959754943848 2408.8056640625 0.09
173 114.089195251465 280537.40625 10.59
174 140.068115234375 2649786.75 100
175 143.032638549805 2735.88037109375 0.1
176
177 RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:2 | adduct:NA
178 MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286
179 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
180 XCMS groupid (grpid): 51
181 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
182 PK$NUM_PEAK: 2
183 PK$PEAK: m/z int. rel.int.
184 114.089164733887 856653.625 10.81
185 140.068130493164 7923872 100
186
187 RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:1 | adduct:NA
188 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245
189 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
190 XCMS groupid (grpid): 62
191 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
192 PK$NUM_PEAK: 14
193 PK$PEAK: m/z int. rel.int.
194 100.021820068359 11993.6435546875 1
195 101.070411682129 2306.69653320312 0.19
196 102.055847167969 2466.92114257812 0.21
197 108.055770874023 9930.2236328125 0.83
198 118.065433502197 12587.3408203125 1.05
199 125.844314575195 2225.98388671875 0.19
200 128.070991516113 7382.12426757812 0.62
201 130.04956817627 23307.3033447266 1.95
202 130.086532592773 3415.60205078125 0.29
203 146.028610229492 10309.349609375 0.86
204 146.059936523438 9525.1728515625 0.8
205 146.117546081543 1193844 100
206 147.075866699219 2905.49487304688 0.24
207 150.785629272461 2500.5302734375 0.21
208
209 RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:2 | adduct:NA
210 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245
211 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
212 XCMS groupid (grpid): 62
213 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
214 PK$NUM_PEAK: 12
215 PK$PEAK: m/z int. rel.int.
216 100.021903991699 25367.83984375 0.29
217 108.055786132812 12792.4772949219 0.15
218 112.465751647949 20960.951171875 0.24
219 114.566963195801 2266.10009765625 0.03
220 115.129852294922 2413.13818359375 0.03
221 118.06534576416 21870.080078125 0.25
222 128.070281982422 32862.80078125 0.37
223 130.049789428711 2536.23486328125 0.03
224 144.766357421875 23252.271484375 0.27
225 146.028137207031 3722.75390625 0.04
226 146.059906005859 12109.3056640625 0.14
227 146.117530822754 8768827.90625 100
228
229 RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:1 | adduct:NA
230 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061
231 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
232 XCMS groupid (grpid): 63
233 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
234 PK$NUM_PEAK: 16
235 PK$PEAK: m/z int. rel.int.
236 101.071262359619 3886.935546875 0.12
237 102.047164916992 3041.80541992188 0.09
238 102.05525970459 4850.5537109375 0.15
239 103.048835754395 5009.00244140625 0.15
240 103.054618835449 213717.8203125 6.4
241 119.049327850342 3338372.375 100
242 120.011581420898 2644.65014648438 0.08
243 123.77320098877 3188.40380859375 0.1
244 129.069915771484 3654.64453125 0.11
245 130.049987792969 62174.435546875 1.86
246 130.086250305176 102116.14453125 3.06
247 131.550384521484 3396.27563476562 0.1
248 136.545654296875 2581.0390625 0.08
249 147.043960571289 965761.59375 28.93
250 147.112770080566 13741.1342773438 0.41
251 160.075386047363 7738.67065429688 0.23
252
253 RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:2 | adduct:NA
254 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061
255 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
256 XCMS groupid (grpid): 63
257 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
258 PK$NUM_PEAK: 19
259 PK$PEAK: m/z int. rel.int.
260 101.071437835693 3147.69982910156 0.1
261 102.055274963379 3918.08203125 0.12
262 103.054634094238 204152.4375 6.38
263 112.236755371094 2519.7568359375 0.08
264 119.049350738525 3199771.75 100
265 120.011337280273 3365.046875 0.11
266 124.979553222656 2343.61987304688 0.07
267 126.545722961426 2381.10522460938 0.07
268 129.070236206055 3304.68249511719 0.1
269 129.10237121582 3090.92822265625 0.1
270 130.05004119873 72739.57421875 2.27
271 130.076995849609 5364.62841796875 0.17
272 130.086288452148 88327.84375 2.76
273 147.043998718262 881235.84375 27.54
274 147.079299926758 12881.609375 0.4
275 147.080383300781 14796.041015625 0.46
276 147.112525939941 5690.29125976562 0.18
277 152.669158935547 2885.892578125 0.09
278 160.076179504395 3540.6630859375 0.11
279
280 RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:1 | adduct:NA
281 MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669
282 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
283 XCMS groupid (grpid): 66
284 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
285 PK$NUM_PEAK: 15
286 PK$PEAK: m/z int. rel.int.
287 102.001251220703 418360.65625 27.27
288 102.037628173828 26940.125 1.76
289 102.055305480957 31787.623046875 2.07
290 102.902954101562 2297.19018554688 0.15
291 103.082748413086 2655.95483398438 0.17
292 120.011619567871 1534089.125 100
293 122.01634979248 2559.43994140625 0.17
294 130.050140380859 17183.017578125 1.12
295 130.085998535156 4824.86083984375 0.31
296 131.052658081055 3329.10791015625 0.22
297 131.089935302734 3828.04296875 0.25
298 133.019241333008 31002.017578125 2.02
299 134.02668762207 3603.13940429688 0.23
300 148.042633056641 1333085.75 86.9
301 160.701766967773 2493.13793945312 0.16
302
303 RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:2 | adduct:NA
304 MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669
305 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
306 XCMS groupid (grpid): 66
307 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
308 PK$NUM_PEAK: 12
309 PK$PEAK: m/z int. rel.int.
310 102.00122833252 571447.9375 28.8
311 102.037757873535 37633.34765625 1.9
312 102.055305480957 19940.044921875 1.01
313 120.011611938477 1984001.875 100
314 130.050033569336 15060.462890625 0.76
315 130.086196899414 5560.50439453125 0.28
316 131.053466796875 4939.97802734375 0.25
317 131.089218139648 4804.13818359375 0.24
318 133.019287109375 34545.609375 1.74
319 134.027465820312 5199.03125 0.26
320 148.042617797852 1724357.375 86.91
321 157.48600769043 2885.98486328125 0.15
322
323 RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:1 | adduct:NA
324 MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704
325 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
326 XCMS groupid (grpid): 67
327 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
328 PK$NUM_PEAK: 22
329 PK$PEAK: m/z int. rel.int.
330 104.016586303711 38437.609375 1.57
331 109.031661987305 21351.47265625 0.87
332 111.011131286621 2452703.75 100
333 112.343109130859 2894.3193359375 0.12
334 113.015518188477 4849.234375 0.2
335 115.005714416504 3792.97241210938 0.15
336 116.98600769043 54908.22265625 2.24
337 120.011344909668 270582.1875 11.03
338 121.015243530273 3457.28002929688 0.14
339 121.028663635254 77434.7109375 3.16
340 121.038375854492 5408.986328125 0.22
341 125.026588439941 18016.30859375 0.73
342 129.021530151367 75003.7578125 3.06
343 131.049423217773 11337.5048828125 0.46
344 132.047546386719 5366.337890625 0.22
345 134.02685546875 160140.59375 6.53
346 134.996459960938 50629.9765625 2.06
347 140.00178527832 6121.4052734375 0.25
348 149.026306152344 1669850.25 68.08
349 152.037475585938 25918.962890625 1.06
350 153.007186889648 12562.2216796875 0.51
351 158.012786865234 17251.59375 0.7
352
353 RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:2 | adduct:NA
354 MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704
355 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
356 XCMS groupid (grpid): 67
357 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
358 PK$NUM_PEAK: 22
359 PK$PEAK: m/z int. rel.int.
360 104.0166015625 32986.94921875 1.39
361 109.032051086426 26353.259765625 1.11
362 110.097152709961 2624.76928710938 0.11
363 111.011177062988 2377988.25 100
364 113.015480041504 5828.708984375 0.25
365 116.986236572266 54954.22265625 2.31
366 120.01139831543 238866.125 10.04
367 121.015419006348 4123.71875 0.17
368 121.028648376465 78656.65625 3.31
369 121.03840637207 5238.35595703125 0.22
370 121.065780639648 3160.08813476562 0.13
371 125.026496887207 18683.44921875 0.79
372 129.021499633789 78875.828125 3.32
373 131.049285888672 3986.47094726562 0.17
374 134.026901245117 148034.796875 6.23
375 134.996490478516 57903.265625 2.43
376 136.622482299805 2669.64990234375 0.11
377 140.001846313477 5695.8232421875 0.24
378 149.026336669922 1653409.625 69.53
379 152.037338256836 21732.1015625 0.91
380 153.007202148438 10810.724609375 0.45
381 158.012619018555 19154.71875 0.81
382
383 RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:1 | adduct:NA
384 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588
385 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
386 XCMS groupid (grpid): 68
387 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
388 PK$NUM_PEAK: 17
389 PK$PEAK: m/z int. rel.int.
390 101.579109191895 20766.212890625 0.29
391 102.055431365967 2102817.74414062 29.74
392 103.99649810791 3555.7119140625 0.05
393 104.053279876709 7070166.28125 100
394 105.000991821289 131116.5625 1.85
395 105.037223815918 266003.90625 3.76
396 122.007637023926 16069.3701171875 0.23
397 122.059936523438 4208.95556640625 0.06
398 133.031852722168 4773374.58984375 67.51
399 143.242492675781 2529.74877929688 0.04
400 150.026901245117 18927.78125 0.27
401 150.038436889648 53040.2255859375 0.75
402 150.058174133301 855957.834960938 12.11
403 150.09162902832 3476.15454101562 0.05
404 150.112930297852 3834.1953125 0.05
405 150.127395629883 4024.62670898438 0.06
406 155.097625732422 22783.2734375 0.32
407
408 RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:2 | adduct:NA
409 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588
410 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
411 XCMS groupid (grpid): 68
412 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
413 PK$NUM_PEAK: 18
414 PK$PEAK: m/z int. rel.int.
415 102.055393218994 2337654.50390625 28.72
416 103.997314453125 2148.16162109375 0.03
417 104.053230285645 8140050.40625 100
418 105.000915527344 196574.15625 2.41
419 105.03719329834 273244.0625 3.36
420 106.336433410645 2694.6591796875 0.03
421 115.794555664062 2042.23522949219 0.03
422 117.98902130127 2109.99584960938 0.03
423 122.007164001465 12221.623046875 0.15
424 124.446136474609 1894.35131835938 0.02
425 133.031875610352 5445343.41015625 66.9
426 137.41633605957 30549.828125 0.38
427 150.027542114258 16453.501953125 0.2
428 150.038208007812 13264.7509765625 0.16
429 150.058059692383 994071.249511719 12.21
430 150.090744018555 4340.6669921875 0.05
431 150.112060546875 5071.3125 0.06
432 150.128646850586 2830.20849609375 0.03
433
434 RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:1 | adduct:NA
435 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011
436 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
437 XCMS groupid (grpid): 72
438 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
439 PK$NUM_PEAK: 31
440 PK$PEAK: m/z int. rel.int.
441 100.120269775391 2219.037109375 0.05
442 107.085754394531 12394.3017578125 0.28
443 108.01936340332 17292.517578125 0.39
444 108.443885803223 2329.408203125 0.05
445 109.10099029541 3362.6435546875 0.08
446 110.035255432129 1259099.125 28.25
447 111.044418334961 11947.40625 0.27
448 111.080368041992 2874.97290039062 0.06
449 113.00806427002 19917.9453125 0.45
450 114.882606506348 2383.2900390625 0.05
451 115.012451171875 20400.2109375 0.46
452 116.986083984375 5402.39453125 0.12
453 121.812217712402 11519.919921875 0.26
454 125.071716308594 3712.6376953125 0.08
455 128.045692443848 235775.19140625 5.29
456 134.996383666992 5005.0556640625 0.11
457 135.030319213867 41715.8624267578 0.94
458 135.080642700195 3373.82641601562 0.08
459 135.117233276367 3593.927734375 0.08
460 135.805206298828 11823.5634765625 0.27
461 136.014190673828 2004125.546875 44.96
462 137.058334350586 2331.7724609375 0.05
463 140.413299560547 2165.29467773438 0.05
464 146.555084228516 2194.45166015625 0.05
465 148.740234375 2312.7158203125 0.05
466 153.040710449219 4457245.875 100
467 153.090744018555 15144.04296875 0.34
468 153.127243041992 12641.9697265625 0.28
469 154.024688720703 1908936.8125 42.83
470 158.011642456055 3504.88745117188 0.08
471 168.04069519043 26535.353515625 0.6
472
473 RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:2 | adduct:NA
474 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011
475 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
476 XCMS groupid (grpid): 72
477 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
478 PK$NUM_PEAK: 12
479 PK$PEAK: m/z int. rel.int.
480 107.08570098877 6882.98583984375 0.3
481 108.01944732666 4910.62548828125 0.22
482 110.035224914551 821798 36.3
483 116.986141204834 8859.70532226562 0.39
484 125.060371398926 3947.40478515625 0.17
485 128.04557800293 186179.359375 8.22
486 134.996376037598 11100.2182617188 0.49
487 135.030151367188 10761.2744140625 0.48
488 136.01416015625 548141.125 24.21
489 153.04069519043 2264089.75 100
490 153.127418518066 11725.7854003906 0.52
491 154.024642944336 1115687.625 49.28
492
493 RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:1 | adduct:NA
494 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314
495 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
496 XCMS groupid (grpid): 75
497 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
498 PK$NUM_PEAK: 7
499 PK$PEAK: m/z int. rel.int.
500 110.071613311768 231401.40625 50.67
501 111.068412780762 74264.7734375 16.26
502 111.074989318848 456690.28125 100
503 130.062957763672 212641.395141602 46.56
504 139.111877441406 3248.52099609375 0.71
505 157.080718994141 81711.703125 17.89
506 157.097686767578 8786.46240234375 1.92
507
508 RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:2 | adduct:NA
509 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314
510 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
511 XCMS groupid (grpid): 75
512 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
513 PK$NUM_PEAK: 6
514 PK$PEAK: m/z int. rel.int.
515 110.071636199951 235131.21875 47.69
516 111.068435668945 76372.7890625 15.49
517 111.075004577637 493008.875 100
518 121.10139465332 2579.52172851562 0.52
519 139.086585998535 11337.1794433594 2.3
520 157.080718994141 79274.4609375 16.08
521
522 RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:1 | adduct:NA
523 MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484
524 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
525 XCMS groupid (grpid): 77
526 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
527 PK$NUM_PEAK: 11
528 PK$PEAK: m/z int. rel.int.
529 102.091850280762 34783.19921875 10.7
530 107.244758605957 2121.91967773438 0.65
531 110.07160949707 3791.80151367188 1.17
532 112.087249755859 158544.46875 48.75
533 113.071388244629 4898.7001953125 1.51
534 115.08674621582 2881.50634765625 0.89
535 116.07105255127 45644.90234375 14.04
536 141.065841674805 12014.9599609375 3.69
537 158.092422485352 325199.53125 100
538 158.153823852539 69871.78125 21.49
539 159.077056884766 3031.5615234375 0.93
540
541 RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:2 | adduct:NA
542 MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484
543 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
544 XCMS groupid (grpid): 77
545 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
546 PK$NUM_PEAK: 13
547 PK$PEAK: m/z int. rel.int.
548 102.091728210449 38012.30078125 14
549 110.071365356445 5420.17724609375 2
550 112.079177856445 4014.5673828125 1.48
551 112.087257385254 113204.078125 41.71
552 116.070816040039 34744.171875 12.8
553 131.929992675781 2230.50756835938 0.82
554 141.065704345703 4895.40673828125 1.8
555 154.506774902344 2119.57861328125 0.78
556 158.092391967773 271429.09375 100
557 158.154037475586 81701.859375 30.1
558 158.583435058594 2426.4375 0.89
559 159.076904296875 3193.85131835938 1.18
560 159.090621948242 2369.67138671875 0.87
561
562 RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:1 | adduct:NA
563 MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987
564 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702
565 XCMS groupid (grpid): 88
566 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
567 PK$NUM_PEAK: 3
568 PK$PEAK: m/z int. rel.int.
569 113.554153442383 2184.888671875 0.2
570 164.930191040039 1087757.25 100
571 165.09033203125 2780.28442382812 0.26
572
573 RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:2 | adduct:NA
574 MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987
575 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702
576 XCMS groupid (grpid): 88
577 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
578 PK$NUM_PEAK: 2
579 PK$PEAK: m/z int. rel.int.
580 140.266235351562 2726.23486328125 0.26
581 164.930282592773 1068471.625 100
582
583 RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:1 | adduct:NA
584 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227
585 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
586 XCMS groupid (grpid): 89
587 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
588 PK$NUM_PEAK: 21
589 PK$PEAK: m/z int. rel.int.
590 103.047622680664 7486.65576171875 0.25
591 103.054714202881 125062.22265625 4.19
592 105.044769287109 26794.7265625 0.9
593 107.049537658691 6146.01904296875 0.21
594 109.065135955811 90303.703125 3.02
595 110.195671081543 2245.8408203125 0.08
596 112.572219848633 2393.64599609375 0.08
597 119.049381256104 1338917.828125 44.84
598 119.961051940918 2566.78955078125 0.09
599 120.056350708008 3493.94995117188 0.12
600 120.808494567871 3175.38256835938 0.11
601 121.065071105957 72480.0131835938 2.43
602 123.044235229492 2986295.25 100
603 135.623550415039 2902.09716796875 0.1
604 137.049652099609 5130.408203125 0.17
605 137.059593200684 62643.9838867188 2.1
606 137.0966796875 2327.9169921875 0.08
607 147.043991088867 568027.22265625 19.02
608 164.070602416992 15849.2646484375 0.53
609 165.054588317871 150700.666015625 5.05
610 165.091033935547 3725.4970703125 0.12
611
612 RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:2 | adduct:NA
613 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227
614 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
615 XCMS groupid (grpid): 89
616 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
617 PK$NUM_PEAK: 16
618 PK$PEAK: m/z int. rel.int.
619 100.539291381836 3935.75927734375 0.04
620 103.054618835449 417247.46875 4.08
621 105.044906616211 40683.4765625 0.4
622 107.049537658691 10046.58203125 0.1
623 109.065093994141 317792.625 3.11
624 118.064872741699 5888.3603515625 0.06
625 119.049331665039 4706528.5 46.06
626 120.057350158691 6141.52197265625 0.06
627 121.064956665039 244430.125 2.39
628 123.044151306152 10217871 100
629 137.0595703125 230678.90625 2.26
630 137.070190429688 8523.322265625 0.08
631 147.043930053711 1982656.25 19.4
632 160.074890136719 7089.93896484375 0.07
633 164.070022583008 30664.130859375 0.3
634 165.054534912109 567130.625 5.55
635
636 RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:1 | adduct:NA
637 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268
638 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
639 XCMS groupid (grpid): 97
640 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
641 PK$NUM_PEAK: 8
642 PK$PEAK: m/z int. rel.int.
643 107.060668945312 13947.8642578125 0.27
644 109.076377868652 875055.4375 16.84
645 124.087074279785 5196432 100
646 125.07105255127 98465.453125 1.89
647 126.102600097656 31464.376953125 0.61
648 153.064628601074 7258.8037109375 0.14
649 153.075119018555 9385.91162109375 0.18
650 170.092407226562 1208969.5 23.27
651
652 RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:2 | adduct:NA
653 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268
654 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
655 XCMS groupid (grpid): 97
656 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
657 PK$NUM_PEAK: 8
658 PK$PEAK: m/z int. rel.int.
659 107.060707092285 15373.5869140625 0.26
660 109.07633972168 978256.6875 16.52
661 124.087051391602 5920406.5 100
662 125.071044921875 102709.859375 1.73
663 126.1025390625 21559.130859375 0.36
664 152.082084655762 6166.54272460938 0.1
665 153.065475463867 16002.173828125 0.27
666 170.092330932617 1292886.25 21.84
667
668 RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:1 | adduct:NA
669 MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919
670 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
671 XCMS groupid (grpid): 106
672 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
673 PK$NUM_PEAK: 8
674 PK$PEAK: m/z int. rel.int.
675 105.042701721191 18699.494140625 1.23
676 132.053298950195 6451.77587890625 0.42
677 133.037292480469 317993.375 20.91
678 134.069046020508 18599.423828125 1.22
679 139.946014404297 3551.38818359375 0.23
680 160.047637939453 14908.2802734375 0.98
681 161.032012939453 5340.20654296875 0.35
682 178.058624267578 1521016.25 100
683
684 RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:2 | adduct:NA
685 MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919
686 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
687 XCMS groupid (grpid): 106
688 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
689 PK$NUM_PEAK: 8
690 PK$PEAK: m/z int. rel.int.
691 105.042724609375 14917.9775390625 0.99
692 119.994201660156 3506.71118164062 0.23
693 133.037322998047 331483.9375 22.1
694 134.069076538086 17777.802734375 1.19
695 160.048583984375 23262.9453125 1.55
696 161.032791137695 5786.8955078125 0.39
697 178.058654785156 1500183.125 100
698 182.990447998047 3695.43188476562 0.25
699
700 RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:1 | adduct:NA
701 MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609
702 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
703 XCMS groupid (grpid): 114
704 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
705 PK$NUM_PEAK: 12
706 PK$PEAK: m/z int. rel.int.
707 103.054737091064 89136.0625 1.38
708 107.049491882324 74543.10546875 1.15
709 109.065074920654 71908.650390625 1.11
710 118.065311431885 85867.380859375 1.33
711 119.049350738525 2806263.375 43.36
712 121.064926147461 103105.48046875 1.59
713 123.044208526611 3910435.375 60.42
714 136.075576782227 6472187.5 100
715 137.059684753418 38162.0966796875 0.59
716 147.043930053711 1345759.5625 20.79
717 165.054565429688 2610728.125 40.34
718 182.081016540527 250897.15625 3.88
719
720 RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:2 | adduct:NA
721 MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609
722 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
723 XCMS groupid (grpid): 114
724 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
725 PK$NUM_PEAK: 12
726 PK$PEAK: m/z int. rel.int.
727 103.054626464844 137720.703125 2.02
728 107.049423217773 96081.14453125 1.41
729 109.065078735352 102238.60546875 1.5
730 118.065242767334 114341.31640625 1.68
731 119.049385070801 2422319.75 35.56
732 121.064929962158 137223.59765625 2.01
733 123.044235229492 5523662.125 81.08
734 136.075714111328 6812675 100
735 137.059692382812 70678.93359375 1.04
736 147.043983459473 1979512.625 29.06
737 165.054588317871 3915205.25 57.47
738 182.081062316895 362055.0546875 5.31
739
740 RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:1 | adduct:NA
741 MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215
742 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
743 XCMS groupid (grpid): 127
744 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
745 PK$NUM_PEAK: 11
746 PK$PEAK: m/z int. rel.int.
747 115.086784362793 8240.8359375 2.82
748 116.070785522461 66374.9765625 22.72
749 118.086532592773 292157.0625 100
750 130.086364746094 7183.04931640625 2.46
751 143.118041992188 74548.171875 25.52
752 144.112991333008 34779.625 11.9
753 158.09309387207 4647.126953125 1.59
754 172.108306884766 6683.4912109375 2.29
755 183.845306396484 3709.67822265625 1.27
756 189.123382568359 82376.6484375 28.2
757 189.135848999023 52375.484375 17.93
758
759 RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:2 | adduct:NA
760 MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215
761 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
762 XCMS groupid (grpid): 127
763 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
764 PK$NUM_PEAK: 14
765 PK$PEAK: m/z int. rel.int.
766 115.08699798584 16498.677734375 14.45
767 116.070922851562 114139.1640625 100
768 118.086608886719 16398.6328125 14.37
769 129.102462768555 14589.509765625 12.78
770 130.086517333984 25180.728515625 22.06
771 133.097732543945 11934.60546875 10.46
772 143.117904663086 10899.03515625 9.55
773 144.113189697266 43067.1015625 37.73
774 158.092788696289 16470.595703125 14.43
775 172.108413696289 12440.703125 10.9
776 189.122100830078 29789.7734375 26.1
777 189.136917114258 98533.8515625 86.33
778 189.159866333008 3757.07299804688 3.29
779 207.453216552734 2729.31713867188 2.39
780
781 RECORD_TITLE: MZ:191.0419 | RT:41.7 | grpid:131 | file:1 | adduct:NA
782 MS$FOCUSED_ION: PRECURSOR_M/Z 191.041908724489
783 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
784 XCMS groupid (grpid): 131
785 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
786 PK$NUM_PEAK: 11
787 PK$PEAK: m/z int. rel.int.
788 102.055397033691 6061.30029296875 0.19
789 111.853385925293 4386.8701171875 0.14
790 115.874839782715 4441.072265625 0.14
791 116.986557006836 4422.6650390625 0.14
792 120.003273010254 7490.83056640625 0.23
793 120.065788269043 36437.609375 1.13
794 130.024032592773 6415.89990234375 0.2
795 133.80451965332 5088.212890625 0.16
796 173.029708862305 610622 18.98
797 191.040267944336 3217774.75 100
798 191.076446533203 999525 31.06
799
800 RECORD_TITLE: MZ:192.07 | RT:121.8 | grpid:134 | file:2 | adduct:NA
801 MS$FOCUSED_ION: PRECURSOR_M/Z 192.070004316993
802 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
803 XCMS groupid (grpid): 134
804 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
805 PK$NUM_PEAK: 9
806 PK$PEAK: m/z int. rel.int.
807 102.055397033691 3442.68041992188 4.92
808 104.053359985352 70038.1953125 100
809 133.031921386719 29066.0625 41.5
810 144.065444946289 54286.5 77.51
811 146.063888549805 4671.99365234375 6.67
812 150.05842590332 24492.08984375 34.97
813 171.473907470703 2700.43920898438 3.86
814 181.562118530273 2402.322265625 3.43
815 193.007995605469 2239.99389648438 3.2
816
817 RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:1 | adduct:NA
818 MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316
819 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
820 XCMS groupid (grpid): 136
821 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
822 PK$NUM_PEAK: 3
823 PK$PEAK: m/z int. rel.int.
824 103.315864562988 2078.95581054688 54.54
825 158.081451416016 3618.328125 94.92
826 194.032531738281 3812.11279296875 100
827
828 RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:2 | adduct:NA
829 MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316
830 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
831 XCMS groupid (grpid): 136
832 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
833 PK$NUM_PEAK: 5
834 PK$PEAK: m/z int. rel.int.
835 125.504974365234 2372.77172851562 68.39
836 141.887588500977 2384.751953125 68.73
837 146.027267456055 2972.51196289062 85.68
838 158.080490112305 2836.72119140625 81.76
839 194.032562255859 3469.51000976562 100
840
841 RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:1 | adduct:NA
842 MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676
843 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
844 XCMS groupid (grpid): 143
845 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
846 PK$NUM_PEAK: 13
847 PK$PEAK: m/z int. rel.int.
848 117.042617797852 6342.0810546875 0.31
849 117.987678527832 68211.828125 3.37
850 127.032531738281 20582.015625 1.02
851 132.053359985352 35976.1640625 1.77
852 140.995040893555 30093.7421875 1.48
853 142.598937988281 2839.74487304688 0.14
854 146.361755371094 2998.41796875 0.15
855 154.035003662109 13444.572265625 0.66
856 155.018844604492 3944.63305664062 0.19
857 182.029312133789 6210.8779296875 0.31
858 183.013916015625 4510.1396484375 0.22
859 200.040573120117 2027070.25 100
860 207.421112060547 3210.24487304688 0.16
861
862 RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:2 | adduct:NA
863 MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676
864 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
865 XCMS groupid (grpid): 143
866 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
867 PK$NUM_PEAK: 12
868 PK$PEAK: m/z int. rel.int.
869 112.010238647461 2995.43188476562 0.14
870 117.042633056641 5056.5439453125 0.24
871 117.987663269043 71179.4375 3.38
872 123.095741271973 2928.32397460938 0.14
873 127.032501220703 4841.11767578125 0.23
874 132.053314208984 40222.88671875 1.91
875 140.045013427734 2847.90087890625 0.14
876 140.994918823242 43853.734375 2.08
877 154.035140991211 12319.0732421875 0.58
878 182.029663085938 4039.810546875 0.19
879 183.013336181641 3542.32104492188 0.17
880 200.040573120117 2105842.25 100
881
882 RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:1 | adduct:NA
883 MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186
884 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432
885 XCMS groupid (grpid): 150
886 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
887 PK$NUM_PEAK: 18
888 PK$PEAK: m/z int. rel.int.
889 116.071155548096 20653.5434570312 5.02
890 119.019195556641 2770.42236328125 0.67
891 125.07137298584 5385.11376953125 1.31
892 130.085556030273 6449.21875 1.57
893 132.101974487305 411630.5 100
894 138.387115478516 2774.31958007812 0.67
895 140.106964111328 22111.2734375 5.37
896 157.133964538574 51208.9997558594 12.44
897 158.128875732422 15111.2236328125 3.67
898 161.096771240234 6781.66259765625 1.65
899 170.445693969727 5899.7978515625 1.43
900 185.7109375 6658.5439453125 1.62
901 203.111068725586 10820.138671875 2.63
902 203.120208740234 7331.47412109375 1.78
903 203.138000488281 101691.2578125 24.7
904 203.139312744141 47779.91796875 11.61
905 203.152862548828 19752.5390625 4.8
906 204.817932128906 6029.38134765625 1.46
907
908 RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:2 | adduct:NA
909 MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186
910 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432
911 XCMS groupid (grpid): 150
912 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
913 PK$NUM_PEAK: 5
914 PK$PEAK: m/z int. rel.int.
915 116.07096862793 14099.0009765625 6.95
916 132.102005004883 202760.515625 100
917 157.133499145508 13804.431640625 6.81
918 161.095993041992 10988.53515625 5.42
919 203.152351379395 9337.64099121094 4.61
920
921 RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:1 | adduct:NA
922 MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641
923 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382
924 XCMS groupid (grpid): 152
925 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
926 PK$NUM_PEAK: 10
927 PK$PEAK: m/z int. rel.int.
928 103.039367675781 4378.82373046875 0.71
929 116.070835113525 52000.734375 8.43
930 117.074249267578 73425.046875 11.9
931 126.054992675781 54120.14453125 8.77
932 138.054794311523 57503.59765625 9.32
933 144.065551757812 16610.201171875 2.69
934 144.101837158203 81904.890625 13.28
935 145.049530029297 242301.34375 39.28
936 162.07600402832 4448.66784667969 0.72
937 204.122970581055 616905.6875 100
938
939 RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:2 | adduct:NA
940 MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641
941 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382
942 XCMS groupid (grpid): 152
943 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
944 PK$NUM_PEAK: 24
945 PK$PEAK: m/z int. rel.int.
946 101.024070739746 2549.65844726562 0.05
947 103.039604187012 44728.91015625 0.93
948 103.384941101074 28550.306640625 0.6
949 109.028610229492 9569.9111328125 0.2
950 110.023971557617 2709.85107421875 0.06
951 113.250282287598 26210.8046875 0.55
952 117.074279785156 42779.11328125 0.89
953 124.08716583252 16795.25390625 0.35
954 125.880447387695 2691.83837890625 0.06
955 126.055160522461 86498.7734375 1.8
956 127.039108276367 3200.34375 0.07
957 129.07829284668 98631.4765625 2.06
958 138.054977416992 177051.46875 3.69
959 144.065414428711 56831.3046875 1.19
960 144.090408325195 25124.802734375 0.52
961 144.101791381836 690809.51953125 14.41
962 145.037979125977 4413.583984375 0.09
963 145.04948425293 2107272.54296875 43.97
964 145.060363769531 5262.61083984375 0.11
965 168.065170288086 16167.7177734375 0.34
966 173.963897705078 26845.693359375 0.56
967 186.075775146484 5275.0185546875 0.11
968 186.56770324707 2513.05346679688 0.05
969 204.122985839844 4792410.6953125 100
970
971 RECORD_TITLE: MZ:207.016 | RT:41.8 | grpid:158 | file:2 | adduct:NA
972 MS$FOCUSED_ION: PRECURSOR_M/Z 207.015970241864
973 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645
974 XCMS groupid (grpid): 158
975 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
976 PK$NUM_PEAK: 19
977 PK$PEAK: m/z int. rel.int.
978 102.055213928223 14664.9248046875 10.68
979 104.992233276367 2625.12451171875 1.91
980 120.00316619873 3167.53002929688 2.31
981 120.065727233887 39810.953125 28.98
982 125.714157104492 2278.95581054688 1.66
983 125.770439147949 2413.32568359375 1.76
984 130.049896240234 9405.2138671875 6.85
985 145.133407592773 2169.822265625 1.58
986 146.981994628906 18833.076171875 13.71
987 147.985076904297 12737.52734375 9.27
988 149.018768310547 3681.16088867188 2.68
989 169.94026184082 2372.8515625 1.73
990 177.024551391602 9060.5927734375 6.6
991 189.087188720703 11364.271484375 8.27
992 207.014282226562 137352.125 100
993 207.034118652344 5699.5263671875 4.15
994 207.052230834961 15843.6455078125 11.54
995 207.098617553711 2919.48852539062 2.13
996 207.174377441406 3961.92211914062 2.88
997
998 RECORD_TITLE: MZ:214.0624 | RT:55.4 | grpid:172 | file:2 | adduct:NA
999 MS$FOCUSED_ION: PRECURSOR_M/Z 214.06240374159
1000 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188
1001 XCMS groupid (grpid): 172
1002 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1003 PK$NUM_PEAK: 14
1004 PK$PEAK: m/z int. rel.int.
1005 100.022003173828 18210.814453125 0.48
1006 112.021865844727 105520.359375 2.8
1007 112.029098510742 4534.3564453125 0.12
1008 127.032608032227 3771385.25 100
1009 129.048873901367 9994.1298828125 0.26
1010 137.094848632812 40517.13671875 1.07
1011 139.032440185547 14027.0390625 0.37
1012 141.000549316406 32761.166015625 0.87
1013 141.048263549805 10484.16796875 0.28
1014 158.02702331543 16497.7265625 0.44
1015 170.074661254883 55442.0390625 1.47
1016 197.064270019531 5371.8564453125 0.14
1017 197.093124389648 3679.029296875 0.1
1018 214.064468383789 307880.84375 8.16
1019
1020 RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:1 | adduct:NA
1021 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909
1022 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
1023 XCMS groupid (grpid): 180
1024 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1025 PK$NUM_PEAK: 2
1026 PK$PEAK: m/z int. rel.int.
1027 159.066215515137 3238.22875976562 37.5
1028 218.138641357422 8636.0166015625 100
1029
1030 RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:2 | adduct:NA
1031 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909
1032 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
1033 XCMS groupid (grpid): 180
1034 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1035 PK$NUM_PEAK: 2
1036 PK$PEAK: m/z int. rel.int.
1037 129.054916381836 3304.31335449219 22.97
1038 218.138702392578 14387.341796875 100
1039
1040 RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:1 | adduct:NA
1041 MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256
1042 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
1043 XCMS groupid (grpid): 182
1044 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1045 PK$NUM_PEAK: 17
1046 PK$PEAK: m/z int. rel.int.
1047 117.065925598145 4331.37890625 0.21
1048 119.085418701172 4587.7412109375 0.23
1049 121.101333618164 5698.80517578125 0.28
1050 126.091384887695 16064.4111328125 0.79
1051 128.107162475586 102154.1328125 5.05
1052 132.101928710938 2022611.75 100
1053 133.101196289062 5687.90185546875 0.28
1054 155.117919921875 24920.931640625 1.23
1055 161.132385253906 6279.27978515625 0.31
1056 172.096343994141 31113.580078125 1.54
1057 173.128372192383 895054.375 44.25
1058 180.904510498047 3674.49365234375 0.18
1059 201.123245239258 130626.78125 6.46
1060 202.754135131836 3789.76586914062 0.19
1061 203.142944335938 95550.71875 4.72
1062 219.133941650391 199327.734375 9.85
1063 219.174087524414 297299.6875 14.7
1064
1065 RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:2 | adduct:NA
1066 MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256
1067 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
1068 XCMS groupid (grpid): 182
1069 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1070 PK$NUM_PEAK: 17
1071 PK$PEAK: m/z int. rel.int.
1072 105.063270568848 4203.001953125 0.18
1073 110.096893310547 4522.54443359375 0.19
1074 112.11270904541 5338.60205078125 0.23
1075 116.986259460449 5649.759765625 0.24
1076 117.06591796875 4515.78662109375 0.19
1077 126.091438293457 20249.6015625 0.86
1078 128.107208251953 120659.59375 5.12
1079 132.101974487305 2357033.25 100
1080 133.10124206543 5141.18505859375 0.22
1081 155.117614746094 24253.45703125 1.03
1082 172.097229003906 28655.04296875 1.22
1083 173.128463745117 1074516.375 45.59
1084 201.123107910156 142628.015625 6.05
1085 203.142913818359 105523.640625 4.48
1086 219.134048461914 212437.609375 9.01
1087 219.174209594727 327119.375 13.88
1088 222.249847412109 3721.74389648438 0.16
1089
1090 RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:1 | adduct:NA
1091 MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597
1092 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273
1093 XCMS groupid (grpid): 199
1094 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1095 PK$NUM_PEAK: 37
1096 PK$PEAK: m/z int. rel.int.
1097 109.063865661621 3976.69848632812 0.09
1098 110.071586608887 4306134.625 100
1099 111.055419921875 13536.3588867188 0.31
1100 112.087211608887 31349.716796875 0.73
1101 114.961769104004 4038.513671875 0.09
1102 116.070880889893 101813.242431641 2.36
1103 120.884796142578 3409.80908203125 0.08
1104 122.071449279785 621572.703125 14.43
1105 124.086822509766 5438.34350585938 0.13
1106 128.031753540039 50135.078125 1.16
1107 134.071258544922 4929.89697265625 0.11
1108 136.087051391602 30083.8427734375 0.7
1109 138.06615447998 42256.64453125 0.98
1110 146.071067810059 72860.27734375 1.69
1111 148.086685180664 7030.39697265625 0.16
1112 150.785430908203 5283.994140625 0.12
1113 152.081825256348 210087.75 4.88
1114 156.076751708984 1795464.875 41.7
1115 159.049118041992 4586.6982421875 0.11
1116 163.965179443359 4605.9501953125 0.11
1117 164.081802368164 558786.484375 12.98
1118 166.097290039062 5532.03466796875 0.13
1119 180.076728820801 166122.7578125 3.86
1120 181.1083984375 386895.203125 8.98
1121 182.090789794922 6439.70166015625 0.15
1122 185.092193603516 23619.828125 0.55
1123 185.227569580078 5673.0751953125 0.13
1124 192.076904296875 94410.91015625 2.19
1125 198.087135314941 52485.2265625 1.22
1126 198.869476318359 3270.02294921875 0.08
1127 209.103057861328 75399.5703125 1.75
1128 209.10546875 52783.671875 1.23
1129 210.087188720703 759868.3125 17.65
1130 224.923370361328 3780.64306640625 0.09
1131 227.097503662109 23334.078125 0.54
1132 227.113647460938 218042 5.06
1133 227.117202758789 104483.0078125 2.43
1134
1135 RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:2 | adduct:NA
1136 MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597
1137 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273
1138 XCMS groupid (grpid): 199
1139 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1140 PK$NUM_PEAK: 39
1141 PK$PEAK: m/z int. rel.int.
1142 109.063323974609 4221.65771484375 0.09
1143 110.071586608887 4907007.625 100
1144 111.055290222168 20111.91796875 0.41
1145 112.08727645874 31863.1630859375 0.65
1146 116.062522888184 5434.8310546875 0.11
1147 116.070919036865 115828.205078125 2.36
1148 122.071472167969 714507.40625 14.56
1149 124.086753845215 4588.31640625 0.09
1150 128.032089233398 74231.078125 1.51
1151 136.086883544922 42053.5888671875 0.86
1152 138.06615447998 44104.2685546875 0.9
1153 139.050079345703 7219.65087890625 0.15
1154 139.05094909668 6357.27099609375 0.13
1155 145.14469909668 3823.6279296875 0.08
1156 146.07103729248 82355.41015625 1.68
1157 147.054962158203 5208.69189453125 0.11
1158 148.087280273438 6229.13134765625 0.13
1159 152.081748962402 239232.28125 4.88
1160 153.128067016602 3270.22680664062 0.07
1161 154.060882568359 5990.9248046875 0.12
1162 156.076759338379 2007945.6875 40.92
1163 164.081802368164 633322.046875 12.91
1164 164.141479492188 5804.94580078125 0.12
1165 166.061492919922 7163.70751953125 0.15
1166 166.096435546875 3583.4150390625 0.07
1167 166.097686767578 10044.3232421875 0.2
1168 178.063537597656 5560.33203125 0.11
1169 180.076629638672 176944.71875 3.61
1170 181.108428955078 455760.46875 9.29
1171 182.092300415039 18926.6875 0.39
1172 185.092254638672 33003.75390625 0.67
1173 192.076805114746 116264.359375 2.37
1174 198.086982727051 67567.3984375 1.38
1175 198.102767944336 5951.31640625 0.12
1176 209.103179931641 67038.6328125 1.37
1177 209.104507446289 41406.42578125 0.84
1178 210.087196350098 814492.96875 16.6
1179 227.113571166992 237832.515625 4.85
1180 227.117202758789 149649.421875 3.05
1181
1182 RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:1 | adduct:NA
1183 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191
1184 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
1185 XCMS groupid (grpid): 205
1186 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1187 PK$NUM_PEAK: 11
1188 PK$PEAK: m/z int. rel.int.
1189 114.055233001709 73183.349609375 6.61
1190 114.091724395752 26766.3896484375 2.42
1191 116.070861816406 18596.2734375 1.68
1192 118.086528778076 91277.423828125 8.24
1193 124.07585144043 69204.625 6.25
1194 126.091472625732 14020.0766601562 1.27
1195 138.091316223145 16997.80859375 1.54
1196 142.086227416992 600968.9375 54.28
1197 170.081062316895 40555.919921875 3.66
1198 183.112739562988 113964.578125 10.29
1199 229.15461730957 1107156.0546875 100
1200
1201 RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:2 | adduct:NA
1202 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191
1203 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
1204 XCMS groupid (grpid): 205
1205 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1206 PK$NUM_PEAK: 12
1207 PK$PEAK: m/z int. rel.int.
1208 114.055229187012 60647.390625 5.08
1209 114.091598510742 41155.61328125 3.45
1210 116.07075881958 25772.126953125 2.16
1211 118.08646774292 110920.234375 9.28
1212 124.075756072998 114449.3984375 9.58
1213 126.09156036377 17345.4731445312 1.45
1214 138.091049194336 16867.7497558594 1.41
1215 142.08625793457 654026.6875 54.75
1216 155.118011474609 11454.3654785156 0.96
1217 170.080909729004 44685.794921875 3.74
1218 183.11270904541 141906.015625 11.88
1219 229.154541015625 1194618.0703125 100
1220
1221 RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:1 | adduct:NA
1222 MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093
1223 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434
1224 XCMS groupid (grpid): 206
1225 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1226 PK$NUM_PEAK: 17
1227 PK$PEAK: m/z int. rel.int.
1228 100.23999786377 2375.47680664062 3.67
1229 134.948608398438 2629.12426757812 4.06
1230 144.102401733398 5664.46728515625 8.75
1231 155.723358154297 2731.0634765625 4.22
1232 157.907409667969 2933.0439453125 4.53
1233 166.047592163086 15541.818359375 24.02
1234 170.705688476562 2597.7197265625 4.01
1235 171.065200805664 47139.09375 72.85
1236 175.505096435547 2865.88891601562 4.43
1237 175.522003173828 2354.20971679688 3.64
1238 184.334548950195 2978.513671875 4.6
1239 224.660781860352 2611.29052734375 4.04
1240 230.048034667969 3023.58984375 4.67
1241 230.074829101562 3314.45288085938 5.12
1242 230.138198852539 64708.8984375 100
1243 230.157638549805 8235.0732421875 12.73
1244 252.623626708984 2589.5390625 4
1245
1246 RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:2 | adduct:NA
1247 MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093
1248 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434
1249 XCMS groupid (grpid): 206
1250 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1251 PK$NUM_PEAK: 16
1252 PK$PEAK: m/z int. rel.int.
1253 103.442092895508 2566.20703125 3.91
1254 118.637107849121 2638.11669921875 4.02
1255 133.330627441406 2652.22534179688 4.05
1256 139.023971557617 2837.33520507812 4.33
1257 144.102294921875 13455.767578125 20.53
1258 154.53678894043 2769.9482421875 4.23
1259 166.047912597656 9638.998046875 14.7
1260 167.984619140625 2446.177734375 3.73
1261 170.596984863281 2782.6201171875 4.24
1262 171.064888000488 53719.361328125 81.95
1263 198.879165649414 3006.13061523438 4.59
1264 199.904586791992 2728.13745117188 4.16
1265 204.917419433594 2715.51708984375 4.14
1266 230.046417236328 4664.95068359375 7.12
1267 230.138244628906 65551.83984375 100
1268 230.155090332031 8631.9453125 13.17
1269
1270 RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:1 | adduct:NA
1271 MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829
1272 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
1273 XCMS groupid (grpid): 209
1274 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1275 PK$NUM_PEAK: 7
1276 PK$PEAK: m/z int. rel.int.
1277 111.466903686523 3197.19702148438 13.95
1278 116.07112121582 3271.9736328125 14.27
1279 118.086364746094 22924.626953125 100
1280 132.357925415039 2541.77392578125 11.09
1281 179.655456542969 2593.84716796875 11.31
1282 185.16487121582 4451.75 19.42
1283 231.170959472656 13349.1865234375 58.23
1284
1285 RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:2 | adduct:NA
1286 MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829
1287 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
1288 XCMS groupid (grpid): 209
1289 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1290 PK$NUM_PEAK: 6
1291 PK$PEAK: m/z int. rel.int.
1292 116.427024841309 2544.30590820312 8.85
1293 118.086326599121 28757.314453125 100
1294 134.190277099609 2779.22607421875 9.66
1295 185.16487121582 11899.6162109375 41.38
1296 231.170867919922 12690.720703125 44.13
1297 242.216293334961 3109.39599609375 10.81
1298
1299 RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:1 | adduct:NA
1300 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464
1301 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
1302 XCMS groupid (grpid): 214
1303 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1304 PK$NUM_PEAK: 10
1305 PK$PEAK: m/z int. rel.int.
1306 101.071445465088 51549.6220703125 22.16
1307 102.055347442627 66484.62109375 28.58
1308 120.065692901611 232610.4609375 100
1309 130.049911499023 48948.583984375 21.04
1310 132.102035522461 32436.919921875 13.94
1311 142.122718811035 30997.4084472656 13.33
1312 152.106994628906 4649.77038574219 2
1313 187.144264221191 187231.80078125 80.49
1314 215.139007568359 48739.20703125 20.95
1315 233.149719238281 36277.1650390625 15.6
1316
1317 RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:2 | adduct:NA
1318 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464
1319 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
1320 XCMS groupid (grpid): 214
1321 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1322 PK$NUM_PEAK: 8
1323 PK$PEAK: m/z int. rel.int.
1324 102.055397033691 51696.87890625 22.8
1325 120.065738677979 226702.9609375 100
1326 130.049781799316 45556.30859375 20.1
1327 132.101943969727 27032.3515625 11.92
1328 142.122772216797 8058.5205078125 3.55
1329 187.14395904541 12489.4829101562 5.51
1330 215.139099121094 40721.81640625 17.96
1331 233.149711608887 37191.212890625 16.41
1332
1333 RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:1 | adduct:NA
1334 MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716
1335 AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952
1336 XCMS groupid (grpid): 234
1337 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1338 PK$NUM_PEAK: 10
1339 PK$PEAK: m/z int. rel.int.
1340 104.992713928223 340494.65625 100
1341 134.018981933594 6148.11669921875 1.81
1342 162.950485229492 3323.24096679688 0.98
1343 164.879348754883 2862.37036132812 0.84
1344 171.35090637207 2969.00439453125 0.87
1345 186.895538330078 3287.81958007812 0.97
1346 186.911956787109 77847.96875 22.86
1347 186.995681762695 4629.24658203125 1.36
1348 204.922775268555 61411.63671875 18.04
1349 216.667694091797 2451.92456054688 0.72
1350
1351 RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:2 | adduct:NA
1352 MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716
1353 AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952
1354 XCMS groupid (grpid): 234
1355 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1356 PK$NUM_PEAK: 9
1357 PK$PEAK: m/z int. rel.int.
1358 104.992698669434 416298.96875 100
1359 104.999923706055 7185.41552734375 1.73
1360 134.019241333008 22449.341796875 5.39
1361 146.019165039062 4753.09130859375 1.14
1362 162.95100402832 3315.03491210938 0.8
1363 183.394256591797 2706.86157226562 0.65
1364 186.912048339844 68123.859375 16.36
1365 186.99592590332 4615.99462890625 1.11
1366 204.922622680664 49536.19921875 11.9
1367
1368 RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:1 | adduct:NA
1369 MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262
1370 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
1371 XCMS groupid (grpid): 235
1372 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1373 PK$NUM_PEAK: 8
1374 PK$PEAK: m/z int. rel.int.
1375 102.847290039062 7233.47998046875 0.33
1376 103.039291381836 12718.3603515625 0.58
1377 113.034873962402 2177657.75 100
1378 115.039009094238 51866.30859375 2.38
1379 127.821929931641 6439.4697265625 0.3
1380 133.049758911133 79959.2890625 3.67
1381 183.691345214844 6732.88623046875 0.31
1382 245.160766601562 16266.2109375 0.75
1383
1384 RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:2 | adduct:NA
1385 MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262
1386 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
1387 XCMS groupid (grpid): 235
1388 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1389 PK$NUM_PEAK: 9
1390 PK$PEAK: m/z int. rel.int.
1391 103.039436340332 8101.8408203125 0.42
1392 113.034912109375 1941275.5 100
1393 115.039443969727 48567.2734375 2.5
1394 133.049758911133 52039.21875 2.68
1395 137.333404541016 5343.7626953125 0.28
1396 149.172576904297 5415.865234375 0.28
1397 158.082015991211 5685.69775390625 0.29
1398 245.160354614258 20578.3828125 1.06
1399 269.657653808594 5373.13623046875 0.28
1400
1401 RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:1 | adduct:NA
1402 MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526
1403 AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412
1404 XCMS groupid (grpid): 238
1405 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1406 PK$NUM_PEAK: 39
1407 PK$PEAK: m/z int. rel.int.
1408 100.075866699219 14307.3046875 1.48
1409 101.071304321289 77612.53125 8.03
1410 101.107765197754 13628.1044921875 1.41
1411 102.055305480957 13994.3603515625 1.45
1412 111.054954528809 3121.79370117188 0.32
1413 112.087295532227 36104.33984375 3.74
1414 116.070602416992 5924.2724609375 0.61
1415 117.102523803711 32440.0546875 3.36
1416 118.086433410645 58407.17578125 6.04
1417 129.102493286133 109578.2734375 11.34
1418 129.113220214844 14699.2412109375 1.52
1419 130.049942016602 930876.8125 96.3
1420 130.086334228516 158307.53125 16.38
1421 137.720031738281 2940.19921875 0.3
1422 138.091659545898 2857.93823242188 0.3
1423 138.102661132812 12444.765625 1.29
1424 147.076354980469 966629.375 100
1425 147.112716674805 187215.6875 19.37
1426 158.09211730957 3689.1044921875 0.38
1427 162.474563598633 2948.10424804688 0.3
1428 171.075454711914 5850.251953125 0.61
1429 172.887664794922 3349.94604492188 0.35
1430 173.957077026367 3202.59350585938 0.33
1431 175.118850708008 4633.72509765625 0.48
1432 175.700073242188 2696.47802734375 0.28
1433 182.128219604492 12645.0830078125 1.31
1434 183.112380981445 35901.765625 3.71
1435 184.344192504883 2776.12524414062 0.29
1436 194.080612182617 4284.95703125 0.44
1437 196.987716674805 2927.38989257812 0.3
1438 200.047790527344 22924.576171875 2.37
1439 211.107360839844 5091.181640625 0.53
1440 228.134506225586 30204.845703125 3.12
1441 228.170013427734 5492.08544921875 0.57
1442 229.117797851562 21251.548828125 2.2
1443 229.153762817383 7065.13134765625 0.73
1444 246.055068969727 24465.38671875 2.53
1445 246.142868041992 33020.84375 3.42
1446 246.180923461914 44765.84375 4.63
1447
1448 RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:2 | adduct:NA
1449 MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526
1450 AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412
1451 XCMS groupid (grpid): 238
1452 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1453 PK$NUM_PEAK: 40
1454 PK$PEAK: m/z int. rel.int.
1455 100.076126098633 13507.232421875 1.34
1456 101.071449279785 79448.5546875 7.91
1457 101.10791015625 12414.9365234375 1.24
1458 102.055488586426 7000.93603515625 0.7
1459 105.111312866211 3550.4013671875 0.35
1460 111.055686950684 4715.681640625 0.47
1461 112.087326049805 31429.337890625 3.13
1462 116.071029663086 5825.57421875 0.58
1463 117.074378967285 4742.4384765625 0.47
1464 117.10237121582 36997.4921875 3.68
1465 118.086387634277 61979.0078125 6.17
1466 127.533218383789 3126.70092773438 0.31
1467 129.102493286133 119557.765625 11.9
1468 129.113388061523 17992.248046875 1.79
1469 130.049987792969 894460.25 89
1470 130.086349487305 163269.09375 16.25
1471 130.096298217773 5541.70068359375 0.55
1472 138.091659545898 4977.36181640625 0.5
1473 138.102569580078 10837.1796875 1.08
1474 144.558670043945 3019.34936523438 0.3
1475 147.076416015625 1005005 100
1476 147.112762451172 190010.625 18.91
1477 156.300552368164 3563.12890625 0.35
1478 158.09245300293 3216.63720703125 0.32
1479 171.076248168945 3413.69702148438 0.34
1480 177.550689697266 3003.36254882812 0.3
1481 183.11262512207 28672.052734375 2.85
1482 190.794464111328 3111.716796875 0.31
1483 194.081283569336 3054.80810546875 0.3
1484 200.048919677734 17289.095703125 1.72
1485 211.143585205078 4624.5439453125 0.46
1486 214.018432617188 2903.59130859375 0.29
1487 228.133575439453 33692.7421875 3.35
1488 229.118698120117 35895.65234375 3.57
1489 229.154357910156 6166.2578125 0.61
1490 246.05500793457 10908.7216796875 1.09
1491 246.14274597168 40747.77734375 4.05
1492 246.180313110352 44600.65625 4.44
1493 246.202621459961 5074.580078125 0.5
1494 262.875 3137.12841796875 0.31
1495
1496 RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:1 | adduct:NA
1497 MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772
1498 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
1499 XCMS groupid (grpid): 241
1500 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1501 PK$NUM_PEAK: 4
1502 PK$PEAK: m/z int. rel.int.
1503 138.091659545898 13378.8500976562 21.8
1504 183.112693786621 61367.470703125 100
1505 229.118995666504 14858.046875 24.21
1506 247.129051208496 17786.4794921875 28.98
1507
1508 RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:2 | adduct:NA
1509 MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772
1510 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
1511 XCMS groupid (grpid): 241
1512 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1513 PK$NUM_PEAK: 4
1514 PK$PEAK: m/z int. rel.int.
1515 155.117858886719 15192.2561035156 20.49
1516 183.112770080566 74141.34765625 100
1517 229.11840057373 15723.8720703125 21.21
1518 247.128791809082 21589.623046875 29.12
1519
1520 RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:1 | adduct:NA
1521 MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248
1522 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
1523 XCMS groupid (grpid): 246
1524 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1525 PK$NUM_PEAK: 27
1526 PK$PEAK: m/z int. rel.int.
1527 100.417434692383 3012.53979492188 0.25
1528 110.071434020996 52747.71484375 4.38
1529 112.03719329834 1204596.875 100
1530 112.310897827148 3575.49780273438 0.3
1531 120.003074645996 4209.83837890625 0.35
1532 120.065299987793 4691.2216796875 0.39
1533 125.015129089355 3768.94604492188 0.31
1534 130.047882080078 4939.74560546875 0.41
1535 132.053253173828 159884.984375 13.27
1536 133.03694152832 28776.453125 2.39
1537 147.712509155273 3520.52807617188 0.29
1538 153.063125610352 8966.9013671875 0.74
1539 155.546905517578 4072.21923828125 0.34
1540 157.506332397461 3476.060546875 0.29
1541 160.048065185547 216563.09375 17.98
1542 173.02961730957 17807.7265625 1.48
1543 178.05859375 386586.875 32.09
1544 187.09553527832 13148.18359375 1.09
1545 191.040130615234 161698.859375 13.42
1546 191.058059692383 6976.28173828125 0.58
1547 191.076446533203 57719.375 4.79
1548 193.122222900391 8479.275390625 0.7
1549 201.073806762695 8188.94873046875 0.68
1550 203.09098815918 35861.9765625 2.98
1551 232.06901550293 202170.046875 16.78
1552 249.095581054688 864044.125 71.73
1553 256.981597900391 3960.87768554688 0.33
1554
1555 RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:2 | adduct:NA
1556 MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248
1557 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
1558 XCMS groupid (grpid): 246
1559 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1560 PK$NUM_PEAK: 24
1561 PK$PEAK: m/z int. rel.int.
1562 102.05534362793 5758.3828125 0.61
1563 110.071769714355 39500.23828125 4.2
1564 112.037246704102 940339.1875 100
1565 120.003524780273 6103.93701171875 0.65
1566 120.065902709961 10654.81640625 1.13
1567 130.049179077148 4996.4912109375 0.53
1568 132.053283691406 119280.65625 12.68
1569 133.037567138672 29320.185546875 3.12
1570 134.018768310547 11701.443359375 1.24
1571 153.063461303711 15509.638671875 1.65
1572 160.048049926758 171535.25 18.24
1573 173.029846191406 18237.09375 1.94
1574 177.075286865234 3303.73095703125 0.35
1575 178.058670043945 303257.25 32.25
1576 180.905288696289 3644.25463867188 0.39
1577 187.095825195312 6590.21435546875 0.7
1578 191.040252685547 270489.15625 28.77
1579 191.07649230957 83460.109375 8.88
1580 193.122436523438 4344.080078125 0.46
1581 196.547912597656 3137.29174804688 0.33
1582 201.074554443359 5955.5576171875 0.63
1583 203.089859008789 23535.162109375 2.5
1584 232.069076538086 151738.125 16.14
1585 249.095672607422 689680.875 73.34
1586
1587 RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:1 | adduct:NA
1588 MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701
1589 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
1590 XCMS groupid (grpid): 254
1591 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1592 PK$NUM_PEAK: 10
1593 PK$PEAK: m/z int. rel.int.
1594 107.091743469238 2954.37670898438 3.89
1595 110.071716308594 33523.06640625 44.11
1596 120.081520080566 3132.15551757812 4.12
1597 140.067886352539 33707.0078125 44.36
1598 141.054458618164 2880.50244140625 3.79
1599 154.083801269531 21151.53515625 27.83
1600 156.076873779297 3850.58935546875 5.07
1601 200.121810913086 2855.59790039062 3.76
1602 235.118896484375 4956.2041015625 6.52
1603 253.152420043945 75993.6953125 100
1604
1605 RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:2 | adduct:NA
1606 MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701
1607 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
1608 XCMS groupid (grpid): 254
1609 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1610 PK$NUM_PEAK: 13
1611 PK$PEAK: m/z int. rel.int.
1612 107.339874267578 2320.88403320312 2.8
1613 110.071655273438 38185.00390625 46.14
1614 115.528038024902 2485.31811523438 3
1615 124.155448913574 2436.33129882812 2.94
1616 140.068161010742 36911.69921875 44.6
1617 153.270446777344 2888.85546875 3.49
1618 154.083755493164 21753.724609375 26.29
1619 157.152938842773 2905.64404296875 3.51
1620 169.125030517578 2750.21606445312 3.32
1621 193.291427612305 2772.30908203125 3.35
1622 212.793746948242 3007.59448242188 3.63
1623 235.118835449219 4806.6279296875 5.81
1624 253.152038574219 82753.3125 100
1625
1626 RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:1 | adduct:NA
1627 MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855
1628 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
1629 XCMS groupid (grpid): 268
1630 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1631 PK$NUM_PEAK: 21
1632 PK$PEAK: m/z int. rel.int.
1633 101.07137298584 159622.4765625 36.51
1634 101.107887268066 10705.1762695312 2.45
1635 102.055473327637 29658.279296875 6.78
1636 129.065994262695 75669.8544921875 17.31
1637 129.102317810059 46640.791015625 10.67
1638 130.049942016602 202347.990234375 46.28
1639 130.086471557617 29637.9765625 6.78
1640 131.118072509766 74113.953125 16.95
1641 132.101943969727 211108.490234375 48.28
1642 143.117904663086 89486.7578125 20.47
1643 147.07633972168 226557.228515625 51.82
1644 147.112670898438 37100.044921875 8.49
1645 157.133430480957 55184.203125 12.62
1646 185.128707885742 17955.962890625 4.11
1647 196.144348144531 224106.953125 51.26
1648 197.128387451172 91723.1875 20.98
1649 225.123069763184 17221.3359375 3.94
1650 242.149703979492 437216.94140625 100
1651 243.133697509766 61300.603515625 14.02
1652 260.160217285156 128216.2578125 29.33
1653 260.196762084961 14821.4155273438 3.39
1654
1655 RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:2 | adduct:NA
1656 MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855
1657 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
1658 XCMS groupid (grpid): 268
1659 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1660 PK$NUM_PEAK: 19
1661 PK$PEAK: m/z int. rel.int.
1662 101.071388244629 70008.265625 9.52
1663 101.107944488525 11458.4409179688 1.56
1664 102.05549621582 22510.1015625 3.06
1665 129.102348327637 47012.296875 6.39
1666 130.049980163574 673987.203125 91.64
1667 130.086318969727 44739.2958984375 6.08
1668 131.118072509766 51316.1083984375 6.98
1669 132.102005004883 53785.2109375 7.31
1670 143.117904663086 106854.31640625 14.53
1671 147.076400756836 735483.28125 100
1672 147.112670898438 53170.6953125 7.23
1673 157.133514404297 60700.27734375 8.25
1674 171.076461791992 5268.70166015625 0.72
1675 171.112846374512 20033.158203125 2.72
1676 185.128845214844 21512.177734375 2.92
1677 197.128410339355 65488.1416015625 8.9
1678 243.133796691895 57645.177734375 7.84
1679 260.160171508789 46796.5615234375 6.36
1680 260.196014404297 27617.501953125 3.76
1681
1682 RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:1 | adduct:NA
1683 MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713
1684 AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424
1685 XCMS groupid (grpid): 278
1686 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1687 PK$NUM_PEAK: 14
1688 PK$PEAK: m/z int. rel.int.
1689 104.229377746582 2670.97973632812 20.32
1690 125.071014404297 2436.50610351562 18.53
1691 126.956985473633 2508.49682617188 19.08
1692 132.101974487305 4779.98095703125 36.36
1693 142.271881103516 2367.89501953125 18.01
1694 143.180847167969 2537.232421875 19.3
1695 143.889801025391 2502.43676757812 19.03
1696 144.065383911133 4720.419921875 35.91
1697 147.819519042969 3093.35034179688 23.53
1698 157.270568847656 2616.5419921875 19.9
1699 162.076217651367 4974.1162109375 37.84
1700 181.096832275391 4266.16552734375 32.45
1701 199.108200073242 13146.6943359375 100
1702 215.066757202148 2878.05126953125 21.89
1703
1704 RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:2 | adduct:NA
1705 MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713
1706 AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424
1707 XCMS groupid (grpid): 278
1708 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1709 PK$NUM_PEAK: 12
1710 PK$PEAK: m/z int. rel.int.
1711 102.054862976074 2515.89672851562 15.73
1712 107.425888061523 3018.11962890625 18.88
1713 115.45637512207 3103.68212890625 19.41
1714 125.070823669434 12441.646484375 77.81
1715 132.102188110352 11508.607421875 71.97
1716 144.065383911133 3684.8544921875 23.05
1717 153.460296630859 2812.95043945312 17.59
1718 162.076293945312 5988.267578125 37.45
1719 171.07600402832 5756.02001953125 36
1720 181.097198486328 4367.5654296875 27.31
1721 199.107574462891 15989.814453125 100
1722 263.089477539062 2743.9130859375 17.16
1723
1724 RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:1 | adduct:NA
1725 MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613
1726 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
1727 XCMS groupid (grpid): 282
1728 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1729 PK$NUM_PEAK: 23
1730 PK$PEAK: m/z int. rel.int.
1731 100.917625427246 6046.6025390625 8.42
1732 114.893188476562 23901.982421875 33.29
1733 120.00350189209 50695.48046875 70.6
1734 120.011451721191 4107.23486328125 5.72
1735 120.842704772949 2651.08349609375 3.69
1736 128.031997680664 10692.1181640625 14.89
1737 132.053787231445 2915.28295898438 4.06
1738 132.306900024414 2790.7412109375 3.89
1739 150.013809204102 3940.181640625 5.49
1740 159.014419555664 13139.130859375 18.3
1741 164.029174804688 12922.8828125 18
1742 168.126541137695 2528.20141601562 3.52
1743 177.024536132812 51960.16796875 72.36
1744 178.974594116211 3382.53393554688 4.71
1745 191.040161132812 40791.80078125 56.81
1746 191.076614379883 12475.3291015625 17.37
1747 203.040481567383 12859.3427734375 17.91
1748 207.014724731445 71808.90625 100
1749 207.033813476562 5442.322265625 7.58
1750 207.051803588867 15503.8115234375 21.59
1751 218.967727661133 12146.615234375 16.92
1752 221.051132202148 15837.3603515625 22.05
1753 265.072113037109 5118.56787109375 7.13
1754
1755 RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:2 | adduct:NA
1756 MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613
1757 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
1758 XCMS groupid (grpid): 282
1759 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1760 PK$NUM_PEAK: 20
1761 PK$PEAK: m/z int. rel.int.
1762 100.917533874512 5757.15771484375 7.77
1763 114.893119812012 28334.666015625 38.23
1764 116.069046020508 2184.07983398438 2.95
1765 120.003402709961 52203.078125 70.44
1766 128.031951904297 2988.5576171875 4.03
1767 143.819931030273 2752.82299804688 3.71
1768 159.01416015625 9665.548828125 13.04
1769 164.029495239258 17030.798828125 22.98
1770 177.024795532227 50298.484375 67.87
1771 178.974868774414 5489.63671875 7.41
1772 191.040267944336 45181.4609375 60.96
1773 191.076950073242 13012.71484375 17.56
1774 203.040756225586 11923.9248046875 16.09
1775 205.05598449707 3205.2880859375 4.32
1776 207.014450073242 74113.671875 100
1777 207.034149169922 6027.6435546875 8.13
1778 207.051879882812 13559.623046875 18.3
1779 218.968139648438 6251.12109375 8.43
1780 221.050872802734 15376.314453125 20.75
1781 265.073425292969 5123.87353515625 6.91
1782
1783 RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:1 | adduct:NA
1784 MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593
1785 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
1786 XCMS groupid (grpid): 298
1787 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1788 PK$NUM_PEAK: 16
1789 PK$PEAK: m/z int. rel.int.
1790 104.992698669434 3048620 100
1791 112.89591217041 40926.08984375 1.34
1792 123.003486633301 4431.7578125 0.15
1793 130.049285888672 3339.44555664062 0.11
1794 135.772277832031 3055.81420898438 0.1
1795 146.018997192383 27313.734375 0.9
1796 170.042434692383 11567.099609375 0.38
1797 176.162475585938 3204.0498046875 0.11
1798 176.406677246094 3311.90942382812 0.11
1799 176.992874145508 4265.4697265625 0.14
1800 186.912292480469 32750.466796875 1.07
1801 186.995330810547 97608.78125 3.2
1802 192.990859985352 3744.81689453125 0.12
1803 204.922805786133 30499.603515625 1
1804 269.039306640625 5043.013671875 0.17
1805 269.111785888672 15881.720703125 0.52
1806
1807 RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:2 | adduct:NA
1808 MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593
1809 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
1810 XCMS groupid (grpid): 298
1811 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1812 PK$NUM_PEAK: 19
1813 PK$PEAK: m/z int. rel.int.
1814 104.992706298828 1722148.25 100
1815 112.896064758301 66524.015625 3.86
1816 113.738670349121 3244.43115234375 0.19
1817 115.773323059082 2838.77758789062 0.16
1818 123.003311157227 3811.267578125 0.22
1819 146.019180297852 14343.2041015625 0.83
1820 148.2451171875 3183.01879882812 0.18
1821 154.949859619141 3207.18774414062 0.19
1822 170.042373657227 14541.6875 0.84
1823 176.992538452148 6518.30615234375 0.38
1824 186.91178894043 35832.26953125 2.08
1825 186.995223999023 44461.41796875 2.58
1826 192.99055480957 13631.8642578125 0.79
1827 204.922607421875 16718.0625 0.97
1828 252.058502197266 5009.93701171875 0.29
1829 269.085510253906 8565.349609375 0.5
1830 269.111450195312 15712.990234375 0.91
1831 273.454193115234 2715.39135742188 0.16
1832 276.519256591797 3091.81103515625 0.18
1833
1834 RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:1 | adduct:NA
1835 MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479
1836 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
1837 XCMS groupid (grpid): 303
1838 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1839 PK$NUM_PEAK: 44
1840 PK$PEAK: m/z int. rel.int.
1841 100.076187133789 11787.0771484375 1.58
1842 110.071624755859 6275.3115234375 0.84
1843 112.087253570557 252621.90625 33.96
1844 113.071655273438 4598.30322265625 0.62
1845 114.05598449707 3411.90991210938 0.46
1846 114.103385925293 3633.01293945312 0.49
1847 115.086818695068 27057.41015625 3.64
1848 116.070896148682 405705.796875 54.54
1849 125.071640014648 3976.06372070312 0.53
1850 127.050193786621 6445.1923828125 0.87
1851 128.070823669434 6600.75708007812 0.89
1852 130.097663879395 17304.2758789062 2.33
1853 138.055297851562 6954.76220703125 0.94
1854 140.081802368164 42599.962890625 5.73
1855 141.258346557617 3243.73388671875 0.44
1856 144.065307617188 4190.72900390625 0.56
1857 151.12313079834 14858.5131835938 2
1858 154.034561157227 3980.0673828125 0.54
1859 157.108322143555 91920.54296875 12.36
1860 158.092430114746 96465.91796875 12.97
1861 167.118408203125 5790.71630859375 0.78
1862 168.990570068359 5556.48046875 0.75
1863 172.952041625977 5756.025390625 0.77
1864 172.985656738281 6526.55126953125 0.88
1865 173.092254638672 4668.1748046875 0.63
1866 175.118911743164 419561.875 56.41
1867 181.98592376709 16487.8764648438 2.22
1868 192.11311340332 15918.8686523438 2.14
1869 194.129119873047 16881.3732910156 2.27
1870 195.113021850586 88153.34765625 11.85
1871 196.081298828125 3017.048828125 0.41
1872 196.096382141113 34165.685546875 4.59
1873 199.995834350586 3417.10375976562 0.46
1874 209.139068603516 5848.64697265625 0.79
1875 212.139427185059 3825.76684570312 0.51
1876 213.123260498047 236411.0078125 31.78
1877 213.143768310547 5725.1005859375 0.77
1878 226.11799621582 8838.80078125 1.19
1879 237.134162902832 4934.0205078125 0.66
1880 238.117752075195 52792.4453125 7.1
1881 238.11897277832 25840.982421875 3.47
1882 254.161102294922 77688.982421875 10.44
1883 255.14493560791 202720.796875 27.25
1884 272.171401977539 743813.09375 100
1885
1886 RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:2 | adduct:NA
1887 MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479
1888 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
1889 XCMS groupid (grpid): 303
1890 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1891 PK$NUM_PEAK: 48
1892 PK$PEAK: m/z int. rel.int.
1893 100.076290130615 15373.1440429688 2.3
1894 110.023941040039 4066.50732421875 0.61
1895 110.071594238281 5312.72412109375 0.8
1896 112.087249755859 238432.75 35.73
1897 115.086750030518 32197.478515625 4.83
1898 116.070880889893 355083.203125 53.21
1899 123.485488891602 3156.89135742188 0.47
1900 125.071365356445 8344.171875 1.25
1901 127.05054473877 6366.69580078125 0.95
1902 128.070617675781 5714.35791015625 0.86
1903 129.674026489258 3974.34008789062 0.6
1904 130.050064086914 8027.97314453125 1.2
1905 130.097694396973 14736.3837890625 2.21
1906 130.525375366211 2623.5224609375 0.39
1907 134.102203369141 2664.96557617188 0.4
1908 138.054794311523 6436.328125 0.96
1909 140.081733703613 35041.626953125 5.25
1910 151.123085021973 15857.6005859375 2.38
1911 157.1083984375 86879.818359375 13.02
1912 158.092399597168 93229.7265625 13.97
1913 167.118255615234 6129.56298828125 0.92
1914 168.10139465332 3220.1953125 0.48
1915 168.990631103516 13845.9501953125 2.07
1916 172.985427856445 7066.3515625 1.06
1917 175.118942260742 381651.3125 57.19
1918 176.587432861328 2728.27294921875 0.41
1919 181.986305236816 13435.4860839844 2.01
1920 182.080230712891 3442.48120117188 0.52
1921 185.103530883789 4269.2392578125 0.64
1922 192.112907409668 7351.9912109375 1.1
1923 194.128868103027 12971.6772460938 1.94
1924 195.11287689209 78120.83984375 11.71
1925 196.096473693848 27304.5727539062 4.09
1926 199.996536254883 4580.322265625 0.69
1927 209.092132568359 3605.17626953125 0.54
1928 209.139144897461 4868.466796875 0.73
1929 212.139236450195 6368.39599609375 0.95
1930 213.123268127441 211089.609375 31.63
1931 213.143600463867 4656.78369140625 0.7
1932 223.013259887695 3245.58422851562 0.49
1933 226.118873596191 7191.25927734375 1.08
1934 232.815322875977 2904.64306640625 0.44
1935 238.118087768555 36539.4365234375 5.48
1936 254.160888671875 74828.216796875 11.21
1937 255.11735534668 6694.04296875 1
1938 255.122634887695 4730.10205078125 0.71
1939 255.14493560791 192567.875 28.86
1940 272.171432495117 667302.1875 100
1941
1942 RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:1 | adduct:NA
1943 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697
1944 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
1945 XCMS groupid (grpid): 306
1946 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1947 PK$NUM_PEAK: 16
1948 PK$PEAK: m/z int. rel.int.
1949 101.068878173828 3083.6005859375 2.14
1950 111.12141418457 2919.10546875 2.03
1951 115.086715698242 3843.61743164062 2.67
1952 118.139419555664 2762.68212890625 1.92
1953 152.241439819336 2889.55200195312 2.01
1954 157.133491516113 144051.40234375 100
1955 161.092239379883 103209.658203125 71.65
1956 161.105804443359 4702.1435546875 3.26
1957 171.149154663086 83996.7734375 58.31
1958 171.16291809082 5722.12744140625 3.97
1959 175.107849121094 28270.609375 19.63
1960 185.128555297852 53323.5327148438 37.02
1961 199.144088745117 10817.66796875 7.51
1962 203.91975402832 2890.12939453125 2.01
1963 213.804061889648 2904.75952148438 2.02
1964 293.943817138672 3003.84594726562 2.09
1965
1966 RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:2 | adduct:NA
1967 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697
1968 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
1969 XCMS groupid (grpid): 306
1970 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1971 PK$NUM_PEAK: 13
1972 PK$PEAK: m/z int. rel.int.
1973 107.794586181641 2516.4248046875 1.77
1974 115.086883544922 4926.205078125 3.47
1975 134.339370727539 3014.974609375 2.12
1976 157.133766174316 142052.423828125 100
1977 161.092323303223 101951.368164062 71.77
1978 171.149253845215 43933.560546875 30.93
1979 171.217880249023 2739.57739257812 1.93
1980 175.107727050781 28410.375 20
1981 185.128898620605 57538.3051757812 40.5
1982 185.144317626953 3739.43701171875 2.63
1983 199.144180297852 6829.45703125 4.81
1984 240.998413085938 3096.86401367188 2.18
1985 244.528472900391 3161.3740234375 2.23
1986
1987 RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:1 | adduct:NA
1988 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325
1989 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
1990 XCMS groupid (grpid): 311
1991 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
1992 PK$NUM_PEAK: 11
1993 PK$PEAK: m/z int. rel.int.
1994 102.055252075195 19285.34375 57.12
1995 103.058700561523 11779.50390625 34.89
1996 121.485000610352 2537.43798828125 7.52
1997 130.049957275391 33762.67578125 100
1998 131.053573608398 31767.23828125 94.09
1999 135.140594482422 2774.06518554688 8.22
2000 142.942428588867 2860.3330078125 8.47
2001 148.060012817383 26213.484375 77.64
2002 149.06379699707 17484.365234375 51.79
2003 242.084671020508 14739.18359375 43.66
2004 260.095520019531 9966.8857421875 29.52
2005
2006 RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:2 | adduct:NA
2007 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325
2008 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
2009 XCMS groupid (grpid): 311
2010 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
2011 PK$NUM_PEAK: 33
2012 PK$PEAK: m/z int. rel.int.
2013 101.117088317871 2863.08325195312 2.86
2014 102.055404663086 61140.71484375 61.11
2015 103.05867767334 48864.07421875 48.84
2016 111.366973876953 2833.31323242188 2.83
2017 130.049995422363 95717.5625 95.66
2018 131.05354309082 100056.453125 100
2019 137.712448120117 2819.294921875 2.82
2020 145.24836730957 2623.4052734375 2.62
2021 148.060363769531 73409.34765625 73.37
2022 149.064056396484 78624.0078125 78.58
2023 168.065742492676 7964.74584960938 7.96
2024 168.085021972656 3935.74194335938 3.93
2025 169.069152832031 19103.474609375 19.09
2026 171.077941894531 3176.71948242188 3.17
2027 187.943496704102 2877.6943359375 2.88
2028 195.076248168945 5258.607421875 5.26
2029 196.0625 2881.5732421875 2.88
2030 196.079696655273 10778.5263671875 10.77
2031 197.063247680664 10964.5751953125 10.96
2032 200.51123046875 2897.78002929688 2.9
2033 214.070541381836 3659.35961914062 3.66
2034 214.089920043945 3769.673828125 3.77
2035 215.074676513672 16016.048828125 16.01
2036 216.662963867188 3348.08642578125 3.35
2037 241.082122802734 18428.041015625 18.42
2038 242.08576965332 19153.349609375 19.14
2039 243.068954467773 3263.1953125 3.26
2040 259.091766357422 11490.0615234375 11.48
2041 260.077758789062 3573.9892578125 3.57
2042 260.096435546875 13470.7333984375 13.46
2043 261.079376220703 10932.662109375 10.93
2044 278.105987548828 5054.4541015625 5.05
2045 296.483093261719 2672.47143554688 2.67
2046
2047 RECORD_TITLE: MZ:279.1033 | RT:63.7 | grpid:313 | file:1 | adduct:NA
2048 MS$FOCUSED_ION: PRECURSOR_M/Z 279.103270568746
2049 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916
2050 XCMS groupid (grpid): 313
2051 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
2052 PK$NUM_PEAK: 27
2053 PK$PEAK: m/z int. rel.int.
2054 102.055374145508 99060.15625 12.22
2055 104.053268432617 810346.25 100
2056 105.037216186523 4860.92724609375 0.6
2057 105.119819641113 3536.46728515625 0.44
2058 121.028755187988 4230.94873046875 0.52
2059 122.060264587402 48331.40625 5.96
2060 130.049957275391 166260.296875 20.52
2061 130.059768676758 5725.16845703125 0.71
2062 131.016021728516 21972.888671875 2.71
2063 133.031845092773 643111.375 79.36
2064 136.075653076172 6655.1328125 0.82
2065 138.59294128418 3106.81518554688 0.38
2066 140.033798217773 4807.77783203125 0.59
2067 140.070190429688 5408.396484375 0.67
2068 142.049545288086 3321.40600585938 0.41
2069 147.306976318359 3170.48095703125 0.39
2070 149.023406982422 131090.984375 16.18
2071 150.058334350586 539588 66.59
2072 153.8173828125 2858.638671875 0.35
2073 167.081314086914 15029.8408203125 1.85
2074 168.065551757812 121723.78125 15.02
2075 170.062957763672 31012.787109375 3.83
2076 185.091812133789 4823.31982421875 0.6
2077 186.126800537109 3235.509765625 0.4
2078 216.06852722168 75573.1875 9.33
2079 262.074645996094 45437.76171875 5.61
2080 279.099304199219 7316.77685546875 0.9
2081
2082 RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:1 | adduct:NA
2083 MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343
2084 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
2085 XCMS groupid (grpid): 315
2086 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
2087 PK$NUM_PEAK: 39
2088 PK$PEAK: m/z int. rel.int.
2089 116.985786437988 33421.9296875 31
2090 120.081001281738 11129.6591796875 10.32
2091 123.669364929199 2818.08227539062 2.61
2092 124.297996520996 2718.25439453125 2.52
2093 134.996856689453 30773.3515625 28.54
2094 135.777297973633 2776.31372070312 2.58
2095 140.002090454102 4177.95703125 3.88
2096 149.023239135742 11645.5498046875 10.8
2097 150.026840209961 13410.5322265625 12.44
2098 153.0068359375 5393.45361328125 5
2099 158.012222290039 11300.4365234375 10.48
2100 165.993804931641 5124.900390625 4.75
2101 169.017227172852 4493.04736328125 4.17
2102 183.03303527832 6156.767578125 5.71
2103 183.074356079102 4537.5751953125 4.21
2104 184.004486083984 34825.13671875 32.3
2105 187.02799987793 13832.9482421875 12.83
2106 192.031799316406 21062.65234375 19.54
2107 194.048919677734 15237.623046875 14.13
2108 199.027694702148 2852.01000976562 2.65
2109 201.043640136719 6691.6064453125 6.21
2110 202.015228271484 6205.7841796875 5.76
2111 206.01252746582 5024.869140625 4.66
2112 207.019683837891 5718.814453125 5.3
2113 210.043426513672 21038.609375 19.51
2114 212.058792114258 23444.162109375 21.74
2115 216.12255859375 3983.77563476562 3.7
2116 224.022918701172 27374.416015625 25.39
2117 226.31071472168 2903.41137695312 2.69
2118 232.589385986328 3353.01708984375 3.11
2119 235.027587890625 11870.7802734375 11.01
2120 235.075180053711 4295.79638671875 3.98
2121 238.038330078125 64149.9453125 59.5
2122 242.033279418945 13365.6953125 12.4
2123 256.048919677734 107814.1484375 100
2124 257.906707763672 2842.23803710938 2.64
2125 261.055084228516 24014.6796875 22.27
2126 279.065277099609 18450.875 17.11
2127 280.126678466797 4697.37060546875 4.36
2128
2129 RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:2 | adduct:NA
2130 MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343
2131 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
2132 XCMS groupid (grpid): 315
2133 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
2134 PK$NUM_PEAK: 55
2135 PK$PEAK: m/z int. rel.int.
2136 116.986145019531 90175.0546875 39.39
2137 122.500762939453 2979.67431640625 1.3
2138 126.041282653809 2491.48876953125 1.09
2139 134.996520996094 69683.921875 30.44
2140 135.49528503418 2877.74267578125 1.26
2141 136.076446533203 2825.89599609375 1.23
2142 140.002105712891 17324.423828125 7.57
2143 149.023315429688 6188.7568359375 2.7
2144 150.026840209961 14024.232421875 6.13
2145 153.00715637207 5269.6083984375 2.3
2146 158.012557983398 26838.8359375 11.72
2147 165.993453979492 21357.70703125 9.33
2148 169.017684936523 22446.642578125 9.8
2149 176.023086547852 3675.767578125 1.61
2150 181.017181396484 10685.3251953125 4.67
2151 183.033020019531 17021.66015625 7.43
2152 183.073638916016 4145.4111328125 1.81
2153 184.004364013672 93690.78125 40.92
2154 187.028121948242 27162.12109375 11.86
2155 189.010116577148 3022.36352539062 1.32
2156 192.032958984375 60132.24609375 26.26
2157 194.048858642578 45500.17578125 19.87
2158 196.004333496094 4326.826171875 1.89
2159 197.012634277344 5415.9453125 2.37
2160 199.027328491211 3211.62231445312 1.4
2161 201.04377746582 27710.078125 12.1
2162 202.015289306641 23209.02734375 10.14
2163 206.01237487793 16058.1005859375 7.01
2164 207.020263671875 28911.111328125 12.63
2165 208.028656005859 6188.95556640625 2.7
2166 209.879653930664 2802.0390625 1.22
2167 210.043792724609 56488.05859375 24.67
2168 212.058700561523 40054.265625 17.49
2169 214.049499511719 3524.46118164062 1.54
2170 220.028350830078 27485.8828125 12.01
2171 224.023071289062 51054.2734375 22.3
2172 225.031646728516 4745.40576171875 2.07
2173 233.060745239258 14478.4443359375 6.32
2174 235.028106689453 23754.62109375 10.38
2175 235.074905395508 17054.966796875 7.45
2176 238.038360595703 160082.4375 69.92
2177 242.033233642578 39547.27734375 17.27
2178 247.039764404297 10463.0517578125 4.57
2179 252.053573608398 3761.64624023438 1.64
2180 253.038848876953 11243.70703125 4.91
2181 256.048950195312 228947.234375 100
2182 258.058746337891 2875.9072265625 1.26
2183 260.416839599609 3550.6279296875 1.55
2184 261.054290771484 76607.53125 33.46
2185 274.060211181641 10396.4326171875 4.54
2186 279.064910888672 59201.4765625 25.86
2187 279.905609130859 3107.13793945312 1.36
2188 280.049163818359 13564.6298828125 5.92
2189 280.126281738281 3274.9765625 1.43
2190 302.081359863281 12904.4560546875 5.64
2191
2192 RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:1 | adduct:NA
2193 MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442
2194 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038
2195 XCMS groupid (grpid): 320
2196 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
2197 PK$NUM_PEAK: 8
2198 PK$PEAK: m/z int. rel.int.
2199 101.264610290527 2750.7802734375 0.33
2200 103.05460357666 25212.22265625 3.05
2201 120.081024169922 825684.1875 100
2202 134.044647216797 5622.82958984375 0.68
2203 143.130569458008 2861.20629882812 0.35
2204 157.364059448242 2556.23803710938 0.31
2205 196.631576538086 2650.54321289062 0.32
2206 239.329803466797 2676.6943359375 0.32
2207
2208 RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:2 | adduct:NA
2209 MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442
2210 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038
2211 XCMS groupid (grpid): 320
2212 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
2213 PK$NUM_PEAK: 10
2214 PK$PEAK: m/z int. rel.int.
2215 103.054763793945 34028.828125 3.95
2216 119.951507568359 2629.16333007812 0.31
2217 120.081024169922 861520.9375 100
2218 134.045181274414 4133.95068359375 0.48
2219 150.797470092773 2805.65991210938 0.33
2220 153.656585693359 2774.79541015625 0.32
2221 153.720336914062 3543.21435546875 0.41
2222 189.584426879883 3025.72802734375 0.35
2223 221.813919067383 2534.84301757812 0.29
2224 267.996520996094 2868.07666015625 0.33
2225
2226 RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:1 | adduct:NA
2227 MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311
2228 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
2229 XCMS groupid (grpid): 329
2230 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
2231 PK$NUM_PEAK: 14
2232 PK$PEAK: m/z int. rel.int.
2233 103.039367675781 34832.5 1.31
2234 110.035171508789 114180.3125 4.3
2235 110.071548461914 6402.4853515625 0.24
2236 115.039337158203 143172.0625 5.39
2237 115.047416687012 6747.39404296875 0.25
2238 116.07063293457 4897.9365234375 0.18
2239 128.045608520508 31904.515625 1.2
2240 133.0107421875 3597.33544921875 0.14
2241 133.049575805664 164647.703125 6.2
2242 136.014129638672 190198.140625 7.16
2243 142.105499267578 4813.17431640625 0.18
2244 153.040679931641 2656807.5 100
2245 154.024673461914 285199.78125 10.73
2246 154.037857055664 4174.63427734375 0.16
2247
2248 RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:2 | adduct:NA
2249 MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311
2250 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
2251 XCMS groupid (grpid): 329
2252 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
2253 PK$NUM_PEAK: 17
2254 PK$PEAK: m/z int. rel.int.
2255 102.877166748047 11391.2080078125 0.37
2256 103.039497375488 49776.1201171875 1.62
2257 108.379875183105 10036.453125 0.33
2258 110.035285949707 143627.953125 4.67
2259 110.071723937988 13147.5751953125 0.43
2260 115.039234161377 175429.3671875 5.7
2261 128.045913696289 20794.7055664062 0.68
2262 133.049644470215 212449.4140625 6.9
2263 136.014183044434 281728.5859375 9.15
2264 141.1025390625 4594.5947265625 0.15
2265 153.04069519043 3077888.125 100
2266 154.02466583252 313339.46875 10.18
2267 154.037643432617 3128.84204101562 0.1
2268 169.74462890625 11478.4873046875 0.37
2269 276.099914550781 12241.7314453125 0.4
2270 283.922821044922 10031.16015625 0.33
2271 301.9716796875 10684.52734375 0.35
2272
2273 RECORD_TITLE: MZ:287.052 | RT:43.2 | grpid:332 | file:1 | adduct:NA
2274 MS$FOCUSED_ION: PRECURSOR_M/Z 287.052049791825
2275 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
2276 XCMS groupid (grpid): 332
2277 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
2278 PK$NUM_PEAK: 12
2279 PK$PEAK: m/z int. rel.int.
2280 111.116577148438 2635.97485351562 3.74
2281 113.805793762207 2529.7333984375 3.59
2282 127.086990356445 3527.62426757812 5
2283 160.03483581543 3110.06176757812 4.41
2284 176.903930664062 2737.58935546875 3.88
2285 194.251007080078 2985.20288085938 4.23
2286 200.040542602539 2946.06127929688 4.18
2287 214.034713745117 5480.310546875 7.77
2288 230.111846923828 3778.5263671875 5.36
2289 269.040222167969 2981.3544921875 4.23
2290 287.050201416016 70541.3828125 100
2291 304.021636962891 2973.06982421875 4.21
2292
2293 RECORD_TITLE: MZ:292.1947 | RT:44.8 | grpid:346 | file:2 | adduct:NA
2294 MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624
2295 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376
2296 XCMS groupid (grpid): 346
2297 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
2298 PK$NUM_PEAK: 17
2299 PK$PEAK: m/z int. rel.int.
2300 112.08748626709 146886.8125 0.82
2301 112.094039916992 21488.705078125 0.12
2302 113.071746826172 19570.8203125 0.11
2303 114.102615356445 20782.029296875 0.12
2304 115.087265014648 22572.4765625 0.13
2305 116.070877075195 1167010.625 6.51
2306 118.086471557617 17936758 100
2307 130.088272094727 18935.30078125 0.11
2308 130.097534179688 535976.9375 2.99
2309 157.108123779297 159862.4375 0.89
2310 158.092407226562 499801.9375 2.79
2311 173.093551635742 16882.005859375 0.09
2312 175.118896484375 6728599.5 37.51
2313 248.061279296875 26782.0078125 0.15
2314 287.312866210938 15858.4033203125 0.09
2315 303.088562011719 14864.9921875 0.08
2316 309.474395751953 14699.423828125 0.08
2317
2318 RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:1 | adduct:NA
2319 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209
2320 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
2321 XCMS groupid (grpid): 350
2322 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
2323 PK$NUM_PEAK: 26
2324 PK$PEAK: m/z int. rel.int.
2325 100.039722442627 12031.2099609375 2.54
2326 100.112457275391 5225.68493652344 1.1
2327 112.039657592773 32027.3125 6.77
2328 127.03923034668 60730.89453125 12.83
2329 128.107070922852 40561.765625 8.57
2330 132.102081298828 59849.6616210938 12.65
2331 138.054832458496 10511.0197753906 2.22
2332 140.106895446777 12682.8193359375 2.68
2333 143.057556152344 38482.171875 8.13
2334 144.101852416992 66228.953125 14
2335 145.049644470215 13456.1767578125 2.84
2336 152.107192993164 4579.73913574219 0.97
2337 156.065551757812 4761.87841796875 1.01
2338 161.068344116211 44467.93359375 9.4
2339 164.107009887695 19570.392578125 4.14
2340 168.101737976074 17490.9350585938 3.7
2341 170.117485046387 17648.171875 3.73
2342 182.117607116699 6638.52709960938 1.4
2343 194.117454528809 11721.0415039062 2.48
2344 210.112579345703 24667.384765625 5.21
2345 212.128082275391 115336.734375 24.38
2346 230.138580322266 473169.375 100
2347 248.148956298828 50961.2109375 10.77
2348 258.133422851562 269774.625 57.01
2349 276.144012451172 289220.21875 61.12
2350 294.143478393555 9554.22521972656 2.02
2351
2352 RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:2 | adduct:NA
2353 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209
2354 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
2355 XCMS groupid (grpid): 350
2356 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
2357 PK$NUM_PEAK: 24
2358 PK$PEAK: m/z int. rel.int.
2359 100.039489746094 6522.14233398438 1.53
2360 100.112659454346 4946.25122070312 1.16
2361 112.039413452148 31784.515625 7.46
2362 116.10737991333 19017.9599609375 4.47
2363 127.039138793945 61893.71484375 14.53
2364 128.107276916504 55615.92578125 13.06
2365 132.102005004883 104086 24.44
2366 138.054862976074 11433.484375 2.68
2367 143.057670593262 52916.5908203125 12.42
2368 144.101867675781 65417.16796875 15.36
2369 145.049507141113 9926.17553710938 2.33
2370 156.065483093262 13165.115234375 3.09
2371 161.068115234375 47137.53125 11.07
2372 164.10718536377 25592.5 6.01
2373 168.102005004883 14214.79296875 3.34
2374 170.117279052734 15149.2175292969 3.56
2375 182.11784362793 10405.2673339844 2.44
2376 194.117576599121 10729.6823730469 2.52
2377 210.112777709961 37187.39453125 8.73
2378 212.128158569336 111181.453125 26.11
2379 230.138656616211 425898.21875 100
2380 248.149322509766 51917.765625 12.19
2381 258.133483886719 255259.734375 59.93
2382 276.143981933594 275148.625 64.6
2383
2384 RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:1 | adduct:NA
2385 MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131
2386 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
2387 XCMS groupid (grpid): 353
2388 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
2389 PK$NUM_PEAK: 14
2390 PK$PEAK: m/z int. rel.int.
2391 102.055305480957 141662.953125 1.78
2392 103.047660827637 9096.5048828125 0.11
2393 103.054672241211 264597.71875 3.33
2394 120.08097076416 7940314 100
2395 130.049926757812 186572.046875 2.35
2396 131.049392700195 38053.90234375 0.48
2397 138.368667602539 5218.921875 0.07
2398 148.060348510742 534400.8125 6.73
2399 186.091201782227 6964.56787109375 0.09
2400 249.122787475586 20288.796875 0.26
2401 260.092071533203 5487.70556640625 0.07
2402 277.120513916016 6250.375 0.08
2403 288.727630615234 5923.0712890625 0.07
2404 295.12841796875 60264.61328125 0.76
2405
2406 RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:2 | adduct:NA
2407 MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131
2408 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
2409 XCMS groupid (grpid): 353
2410 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
2411 PK$NUM_PEAK: 12
2412 PK$PEAK: m/z int. rel.int.
2413 102.055358886719 142350.5625 1.73
2414 103.047714233398 7654.904296875 0.09
2415 103.054664611816 271591.96875 3.3
2416 120.080993652344 8218329 100
2417 130.049957275391 210526.734375 2.56
2418 131.049209594727 34446.6640625 0.42
2419 148.060363769531 533971.5625 6.5
2420 148.891082763672 5547.021484375 0.07
2421 177.852951049805 5688.75244140625 0.07
2422 249.123413085938 14290.17578125 0.17
2423 256.870849609375 6559.6240234375 0.08
2424 295.129028320312 57312.61328125 0.7
2425
2426 RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:1 | adduct:NA
2427 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644
2428 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
2429 XCMS groupid (grpid): 354
2430 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
2431 PK$NUM_PEAK: 44
2432 PK$PEAK: m/z int. rel.int.
2433 104.107498168945 63030.7290039062 53.86
2434 110.071670532227 76296.015625 65.19
2435 115.257781982422 2642.28344726562 2.26
2436 118.906105041504 2871.60009765625 2.45
2437 120.003547668457 6084.94970703125 5.2
2438 123.053253173828 3333.92529296875 2.85
2439 124.03678894043 3061.91870117188 2.62
2440 128.03190612793 11512.23828125 9.84
2441 130.049224853516 2935.35913085938 2.51
2442 133.762710571289 3047.94458007812 2.6
2443 134.018844604492 117029.3671875 100
2444 136.075790405273 21574.76171875 18.44
2445 136.085235595703 3742.28735351562 3.2
2446 137.079330444336 24230.166015625 20.7
2447 151.047866821289 28315.765625 24.2
2448 151.084808349609 5592.81689453125 4.78
2449 152.031631469727 37479.58203125 32.03
2450 156.077331542969 11290.4443359375 9.65
2451 164.930252075195 31731.31640625 27.11
2452 169.058502197266 35980.2578125 30.74
2453 169.094802856445 6438.44775390625 5.5
2454 169.885345458984 2605.5 2.23
2455 170.042297363281 3210.34887695312 2.74
2456 170.32341003418 2779.20581054688 2.37
2457 177.031875610352 2798.62231445312 2.39
2458 178.946014404297 3806.83520507812 3.25
2459 180.001739501953 3170.61328125 2.71
2460 180.903701782227 14680.2548828125 12.54
2461 181.108383178711 12241.56640625 10.46
2462 191.078903198242 3137.82885742188 2.68
2463 196.959823608398 2773.84155273438 2.37
2464 209.103637695312 5807.6396484375 4.96
2465 211.106033325195 3517.22680664062 3.01
2466 229.981872558594 2980.67016601562 2.55
2467 238.989120483398 22953.4921875 19.61
2468 253.079711914062 4649.15576171875 3.97
2469 263.061492919922 3608.7255859375 3.08
2470 274.146240234375 3613.0380859375 3.09
2471 280.090270996094 10559.1611328125 9.02
2472 280.127960205078 4497.24267578125 3.84
2473 281.073272705078 3693.57568359375 3.16
2474 298.067657470703 6471.38916015625 5.53
2475 298.096527099609 23370.763671875 19.97
2476 298.135314941406 24276.166015625 20.74
2477
2478 RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:2 | adduct:NA
2479 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644
2480 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
2481 XCMS groupid (grpid): 354
2482 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
2483 PK$NUM_PEAK: 36
2484 PK$PEAK: m/z int. rel.int.
2485 102.501098632812 2634.53149414062 0.88
2486 103.752471923828 3372.3203125 1.13
2487 104.107360839844 41061.3452148438 13.78
2488 104.779418945312 2619.09838867188 0.88
2489 105.110206604004 4535.83447265625 1.52
2490 110.07152557373 26736.4453125 8.97
2491 116.04727935791 24896.80078125 8.35
2492 119.049240112305 42550.78515625 14.28
2493 120.003631591797 12038.4755859375 4.04
2494 121.065811157227 4205.6630859375 1.41
2495 123.053741455078 3649.71142578125 1.22
2496 124.959274291992 3187.64526367188 1.07
2497 134.018905639648 95404.9453125 32.01
2498 136.075759887695 298005.65625 100
2499 151.04768371582 45033.75 15.11
2500 151.083587646484 11767.1416015625 3.95
2501 152.031875610352 34158.91796875 11.46
2502 160.036758422852 33066.51953125 11.1
2503 164.930053710938 26157.40234375 8.78
2504 168.170883178711 2864.22802734375 0.96
2505 169.058334350586 41951.765625 14.08
2506 169.094284057617 5771.51220703125 1.94
2507 180.001739501953 3173.91796875 1.07
2508 180.904067993164 15171.927734375 5.09
2509 197.080413818359 3280.55688476562 1.1
2510 229.070083618164 5290.5830078125 1.78
2511 233.934051513672 3479.39086914062 1.17
2512 235.103302001953 3239.46142578125 1.09
2513 238.991271972656 14557.9658203125 4.89
2514 253.078491210938 6074.93798828125 2.04
2515 280.08935546875 5121.08447265625 1.72
2516 281.074127197266 13575.4345703125 4.56
2517 297.119445800781 5748.119140625 1.93
2518 298.067443847656 8395.75 2.82
2519 298.100677490234 33910.890625 11.38
2520 298.133453369141 5547.06982421875 1.86
2521
2522 RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:1 | adduct:NA
2523 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843
2524 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
2525 XCMS groupid (grpid): 369
2526 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
2527 PK$NUM_PEAK: 20
2528 PK$PEAK: m/z int. rel.int.
2529 111.092044830322 3689.33081054688 1.1
2530 114.091567993164 2964.439453125 0.88
2531 116.070892333984 336741.171875 100
2532 144.715606689453 2890.23486328125 0.86
2533 146.728607177734 3216.869140625 0.96
2534 157.096328735352 2906.3671875 0.86
2535 159.112663269043 52682.78515625 15.64
2536 161.510787963867 2920.07788085938 0.87
2537 167.081085205078 4721.88037109375 1.4
2538 167.082427978516 3902.92211914062 1.16
2539 171.076644897461 5985.89404296875 1.78
2540 185.092575073242 9461.61889648438 2.81
2541 185.409088134766 2896.890625 0.86
2542 187.107749938965 19301.447265625 5.73
2543 188.189697265625 3081.72094726562 0.92
2544 189.086227416992 25625.54296875 7.61
2545 203.102439880371 95567.90234375 28.38
2546 213.087356567383 9628.05590820312 2.86
2547 269.900512695312 3120.37036132812 0.93
2548 284.158935546875 3037.86303710938 0.9
2549
2550 RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:2 | adduct:NA
2551 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843
2552 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
2553 XCMS groupid (grpid): 369
2554 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
2555 PK$NUM_PEAK: 20
2556 PK$PEAK: m/z int. rel.int.
2557 106.602005004883 2616.6298828125 0.82
2558 107.888076782227 2649.7861328125 0.83
2559 111.537490844727 2589.2255859375 0.81
2560 116.070934295654 320821.4296875 100
2561 120.955596923828 2879.787109375 0.9
2562 123.994163513184 2919.2646484375 0.91
2563 128.070510864258 3172.29931640625 0.99
2564 144.969955444336 3509.31982421875 1.09
2565 159.112831115723 48750.03515625 15.2
2566 163.092956542969 2640.06762695312 0.82
2567 167.081634521484 3563.13989257812 1.11
2568 171.076034545898 2725.41967773438 0.85
2569 185.092407226562 8112.4453125 2.53
2570 187.108116149902 21725.3291015625 6.77
2571 189.086410522461 20154.86328125 6.28
2572 203.102752685547 83764.61328125 26.11
2573 207.951904296875 2900.83618164062 0.9
2574 213.085845947266 4722.02392578125 1.47
2575 213.087280273438 3746.56909179688 1.17
2576 218.32536315918 3366.72143554688 1.05
2577
2578 RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:1 | adduct:NA
2579 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144
2580 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
2581 XCMS groupid (grpid): 373
2582 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
2583 PK$NUM_PEAK: 22
2584 PK$PEAK: m/z int. rel.int.
2585 101.071479797363 17822.0859375 15.54
2586 110.024024963379 15201.4501953125 13.26
2587 124.03946685791 13353.3503417969 11.64
2588 127.050182342529 8833.57104492188 7.7
2589 129.102653503418 12090.6684570312 10.54
2590 138.091461181641 14730.0942382812 12.84
2591 141.065780639648 19658.943359375 17.14
2592 141.10228729248 35091.9375 30.6
2593 143.118049621582 114683.799316406 100
2594 155.045127868652 7941.7431640625 6.92
2595 155.117874145508 7368.30798339844 6.42
2596 158.092620849609 18440.1302490234 16.08
2597 169.060989379883 6376.5634765625 5.56
2598 171.112854003906 12748.3640136719 11.12
2599 172.072105407715 10276.8901367188 8.96
2600 182.129089355469 41506.6447753906 36.19
2601 183.113006591797 77941.12890625 67.96
2602 186.087425231934 9323.60034179688 8.13
2603 199.107467651367 10361.0107421875 9.03
2604 200.139541625977 11040.3430175781 9.63
2605 211.108421325684 14805.8862304688 12.91
2606 223.107292175293 15609.9038085938 13.61
2607
2608 RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:2 | adduct:NA
2609 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144
2610 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
2611 XCMS groupid (grpid): 373
2612 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
2613 PK$NUM_PEAK: 41
2614 PK$PEAK: m/z int. rel.int.
2615 101.071395874023 18300.72265625 14.83
2616 110.023971557617 88799.8046875 71.98
2617 110.071678161621 4078.85327148438 3.31
2618 113.108039855957 4713.57666015625 3.82
2619 124.075775146484 4389.90283203125 3.56
2620 127.050109863281 4293.4560546875 3.48
2621 129.065963745117 4180.9111328125 3.39
2622 129.102508544922 11941.1533203125 9.68
2623 130.049957275391 123366.5 100
2624 131.045059204102 29113.298828125 23.6
2625 131.118392944336 12747.1845703125 10.33
2626 138.091598510742 18277.814453125 14.82
2627 141.065948486328 7267.92138671875 5.89
2628 141.102569580078 16653.923828125 13.5
2629 147.076400756836 62051.40625 50.3
2630 152.033843994141 5171.01904296875 4.19
2631 152.070327758789 4126.0048828125 3.34
2632 155.045593261719 5225.84326171875 4.24
2633 155.118270874023 7250.77001953125 5.88
2634 156.029037475586 113651.671875 92.13
2635 157.097305297852 11774.015625 9.54
2636 169.060745239258 11740.919921875 9.52
2637 169.234603881836 2946.80346679688 2.39
2638 170.044723510742 57504.55078125 46.61
2639 172.071853637695 12358.83984375 10.02
2640 173.055679321289 109214.0390625 88.53
2641 182.128372192383 23088.28125 18.72
2642 183.112823486328 70923.25 57.49
2643 186.08821105957 6221.98974609375 5.04
2644 187.071319580078 66795.359375 54.14
2645 190.082260131836 98184.53125 79.59
2646 199.106979370117 6042.24609375 4.9
2647 200.140121459961 12713.0029296875 10.31
2648 204.097839355469 68957.71875 55.9
2649 211.107452392578 22775.44140625 18.46
2650 224.080169677734 4738.3037109375 3.84
2651 226.79020690918 3202.00537109375 2.6
2652 228.13493347168 14781.4248046875 11.98
2653 258.145233154297 13773.197265625 11.16
2654 261.076416015625 4368.72607421875 3.54
2655 285.155242919922 5692.4150390625 4.61
2656
2657 RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:1 | adduct:NA
2658 MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271
2659 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
2660 XCMS groupid (grpid): 379
2661 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
2662 PK$NUM_PEAK: 27
2663 PK$PEAK: m/z int. rel.int.
2664 102.055488586426 3576.6201171875 2.29
2665 106.050354003906 46062.7578125 29.46
2666 114.09162902832 24265.951171875 15.52
2667 116.034889221191 3464.34204101562 2.22
2668 116.070938110352 47780.54296875 30.56
2669 118.086624145508 18764.42578125 12
2670 120.065841674805 5843.3857421875 3.74
2671 125.10701751709 6236.45361328125 3.99
2672 143.081573486328 16498.578125 10.55
2673 145.061111450195 4047.91162109375 2.59
2674 155.11897277832 3734.548828125 2.39
2675 157.060852050781 18543.07421875 11.86
2676 159.112808227539 156353.765625 100
2677 161.092071533203 46908.3671875 30
2678 173.128387451172 70398.625 45.03
2679 175.071090698242 33748.87890625 21.58
2680 183.11262512207 4677.25048828125 2.99
2681 187.107650756836 12120.2392578125 7.75
2682 189.086807250977 20967.38671875 13.41
2683 193.081909179688 63796.453125 40.8
2684 201.123672485352 34563.19140625 22.11
2685 205.117584228516 26845.326171875 17.17
2686 208.270767211914 3350.55541992188 2.14
2687 255.378860473633 3034.83129882812 1.94
2688 276.966583251953 3468.1474609375 2.22
2689 304.058044433594 3342.54663085938 2.14
2690 304.39501953125 3399.11840820312 2.17
2691
2692 RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:2 | adduct:NA
2693 MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271
2694 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
2695 XCMS groupid (grpid): 379
2696 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
2697 PK$NUM_PEAK: 25
2698 PK$PEAK: m/z int. rel.int.
2699 106.050323486328 74894.4453125 61.29
2700 112.64949798584 2889.20166015625 2.36
2701 116.070846557617 37102.015625 30.36
2702 118.086418151855 6624.6845703125 5.42
2703 125.107727050781 4460.64892578125 3.65
2704 143.081680297852 16651.744140625 13.63
2705 155.118011474609 5382.689453125 4.41
2706 157.061019897461 29957.42578125 24.52
2707 159.113739013672 3697.47241210938 3.03
2708 161.092239379883 22938.021484375 18.77
2709 166.177749633789 2888.244140625 2.36
2710 171.077407836914 4816.36328125 3.94
2711 173.128509521484 108080.40625 88.45
2712 175.071166992188 53143.015625 43.49
2713 183.112609863281 5233.77685546875 4.28
2714 189.08740234375 17957.861328125 14.7
2715 193.082046508789 122190.5546875 100
2716 198.921890258789 3008.00170898438 2.46
2717 201.122833251953 43605.234375 35.69
2718 202.244415283203 3381.41357421875 2.77
2719 205.118576049805 14258.4404296875 11.67
2720 207.097396850586 3845.00024414062 3.15
2721 219.135238647461 3163.32836914062 2.59
2722 270.143188476562 3606.33642578125 2.95
2723 309.902038574219 3108.3212890625 2.54
2724
2725 RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:1 | adduct:NA
2726 MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812
2727 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
2728 XCMS groupid (grpid): 381
2729 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
2730 PK$NUM_PEAK: 9
2731 PK$PEAK: m/z int. rel.int.
2732 133.049545288086 5159.76806640625 0.38
2733 155.031463623047 6253.12939453125 0.46
2734 156.391296386719 3223.2578125 0.24
2735 174.132141113281 6437.02978515625 0.47
2736 175.02262878418 1363466.75 100
2737 193.032424926758 3446.2578125 0.25
2738 193.298492431641 2871.95751953125 0.21
2739 216.04899597168 22096.67578125 1.62
2740 307.064575195312 124718.9375 9.15
2741
2742 RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:2 | adduct:NA
2743 MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812
2744 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
2745 XCMS groupid (grpid): 381
2746 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
2747 PK$NUM_PEAK: 10
2748 PK$PEAK: m/z int. rel.int.
2749 118.766929626465 2792.95947265625 0.22
2750 133.049179077148 4814.24609375 0.39
2751 155.032363891602 3902.88134765625 0.31
2752 173.128509521484 4659.6298828125 0.37
2753 174.131713867188 16377.5361328125 1.32
2754 175.022659301758 1243427.75 100
2755 194.809097290039 2825.58129882812 0.23
2756 216.04899597168 16765.642578125 1.35
2757 294.689575195312 3187.49096679688 0.26
2758 307.065185546875 100591.7265625 8.09
2759
2760 RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:1 | adduct:NA
2761 MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354
2762 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
2763 XCMS groupid (grpid): 390
2764 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
2765 PK$NUM_PEAK: 39
2766 PK$PEAK: m/z int. rel.int.
2767 101.071449279785 48478.1953125 7.27
2768 102.055252075195 7670.65087890625 1.15
2769 107.049453735352 45553.19921875 6.83
2770 110.155097961426 2676.5810546875 0.4
2771 112.037208557129 93422.6875 14.01
2772 118.064765930176 5521.37060546875 0.83
2773 119.049392700195 170980.6875 25.64
2774 128.505966186523 2817.84057617188 0.42
2775 129.102386474609 19331.947265625 2.9
2776 130.049987792969 634170.25 95.11
2777 130.086410522461 27528.513671875 4.13
2778 136.075637817383 666770.345214844 100
2779 140.068084716797 6223.75146484375 0.93
2780 142.047698974609 4177.8212890625 0.63
2781 147.044296264648 79662.3125 11.95
2782 147.076385498047 580076.5625 87
2783 147.112426757812 29871.99609375 4.48
2784 150.052597045898 58786.20703125 8.82
2785 164.070419311523 6033.85009765625 0.9
2786 165.054351806641 4315.41455078125 0.65
2787 171.076309204102 4954.19189453125 0.74
2788 181.097259521484 39991.01171875 6
2789 182.080657958984 3655.09594726562 0.55
2790 195.074569702148 17532.904296875 2.63
2791 202.086074829102 6956.16845703125 1.04
2792 208.992401123047 3394.27856445312 0.51
2793 211.104736328125 10040.5458984375 1.51
2794 213.083847045898 15632.0244140625 2.34
2795 221.125839233398 5832.0478515625 0.87
2796 239.136581420898 117392.2734375 17.61
2797 248.093536376953 5122.92138671875 0.77
2798 258.075561523438 4643.25 0.7
2799 266.110534667969 46120.03125 6.92
2800 274.932250976562 3154.478515625 0.47
2801 276.086181640625 35498.7421875 5.32
2802 293.112335205078 16164.1708984375 2.42
2803 304.273651123047 2863.95190429688 0.43
2804 310.14013671875 39121.29296875 5.87
2805 310.173431396484 160963.647949219 24.14
2806
2807 RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:2 | adduct:NA
2808 MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354
2809 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
2810 XCMS groupid (grpid): 390
2811 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
2812 PK$NUM_PEAK: 20
2813 PK$PEAK: m/z int. rel.int.
2814 112.037353515625 76872.484375 23.39
2815 122.226097106934 2590.57788085938 0.79
2816 136.075698852539 2975.9716796875 0.91
2817 140.068496704102 13813.8818359375 4.2
2818 150.052734375 64153.66796875 19.52
2819 150.443908691406 2979.03173828125 0.91
2820 152.053649902344 6134.9091796875 1.87
2821 161.502365112305 2828.345703125 0.86
2822 211.104782104492 17736.466796875 5.4
2823 221.125762939453 5041.767578125 1.53
2824 231.580581665039 2973.04028320312 0.9
2825 234.454711914062 2736.16625976562 0.83
2826 239.136474609375 120187.484375 36.57
2827 241.37614440918 3378.51806640625 1.03
2828 245.100341796875 3069.955078125 0.93
2829 250.42936706543 2767.24926757812 0.84
2830 283.275482177734 3348.0849609375 1.02
2831 292.165405273438 3616.77392578125 1.1
2832 310.173583984375 328608.09375 100
2833 332.187194824219 2774.29077148438 0.84
2834
2835 RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:1 | adduct:NA
2836 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208
2837 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
2838 XCMS groupid (grpid): 391
2839 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
2840 PK$NUM_PEAK: 44
2841 PK$PEAK: m/z int. rel.int.
2842 102.055362701416 51459.5166015625 4.37
2843 103.05436706543 7600.23388671875 0.65
2844 107.049392700195 12013.4572753906 1.02
2845 109.065208435059 5418.91796875 0.46
2846 119.049427032471 215712.8203125 18.32
2847 120.052780151367 7634.90185546875 0.65
2848 121.065139770508 9486.77734375 0.81
2849 123.044288635254 363588.353515625 30.87
2850 125.070899963379 4262.61376953125 0.36
2851 130.0498046875 145157.779296875 12.33
2852 131.053817749023 35711.140625 3.03
2853 136.075729370117 1177616.46875 100
2854 137.061065673828 4383.38623046875 0.37
2855 137.079177856445 113667.5234375 9.65
2856 147.043998718262 180806.435546875 15.35
2857 147.076293945312 62146.0859375 5.28
2858 148.047470092773 6516.5263671875 0.55
2859 148.060165405273 5060.16064453125 0.43
2860 148.080047607422 35857.18359375 3.04
2861 148.084915161133 2965.43701171875 0.25
2862 151.880661010742 4251.25390625 0.36
2863 153.065856933594 15198.3740234375 1.29
2864 159.057067871094 2885.26391601562 0.25
2865 165.054618835449 766630.6171875 65.1
2866 166.294631958008 4826.2314453125 0.41
2867 182.081176757812 412447.921875 35.02
2868 192.803115844727 2815.35791015625 0.24
2869 202.086036682129 148282.361328125 12.59
2870 202.100662231445 5722.71240234375 0.49
2871 208.105499267578 5755.10595703125 0.49
2872 212.064331054688 61784.80859375 5.25
2873 247.107452392578 215120.8125 18.27
2874 248.091522216797 136433.484375 11.59
2875 248.334350585938 4942.72265625 0.42
2876 250.001190185547 4457.26806640625 0.38
2877 261.415008544922 3475.93676757812 0.3
2878 275.164428710938 4258.0537109375 0.36
2879 290.621398925781 4374.6171875 0.37
2880 293.112396240234 32461.78125 2.76
2881 294.096374511719 93190.0859375 7.91
2882 294.107330322266 3196.60620117188 0.27
2883 297.643768310547 3068.45141601562 0.26
2884 311.131652832031 58676.25390625 4.98
2885 311.13720703125 3376.45483398438 0.29
2886
2887 RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:2 | adduct:NA
2888 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208
2889 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
2890 XCMS groupid (grpid): 391
2891 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
2892 PK$NUM_PEAK: 44
2893 PK$PEAK: m/z int. rel.int.
2894 102.048942565918 4303.8115234375 0.57
2895 102.055355072021 46740.2626953125 6.19
2896 107.049228668213 11606.0541992188 1.54
2897 114.61727142334 2876.46118164062 0.38
2898 119.049373626709 143069.1875 18.95
2899 119.307312011719 3252.21557617188 0.43
2900 120.052795410156 13018.21875 1.72
2901 121.065002441406 12987.8896484375 1.72
2902 123.044254302979 208349.65625 27.6
2903 125.071250915527 6366.970703125 0.84
2904 130.050018310547 172159.390625 22.81
2905 131.053527832031 22450.779296875 2.97
2906 134.996307373047 3666.89208984375 0.49
2907 136.075721740723 754809.5625 100
2908 137.060455322266 3380.46362304688 0.45
2909 137.079238891602 73919.7890625 9.79
2910 147.043998718262 116102.9453125 15.38
2911 147.076248168945 30451.986328125 4.03
2912 148.079696655273 18641.900390625 2.47
2913 153.065795898438 16919.931640625 2.24
2914 155.041900634766 2950.26489257812 0.39
2915 165.040451049805 6191.5 0.82
2916 165.054618835449 464759.328125 61.57
2917 173.486709594727 3112.88696289062 0.41
2918 176.294235229492 3482.40258789062 0.46
2919 182.081199645996 293733.625 38.91
2920 202.086235046387 92862.9609375 12.3
2921 208.10578918457 6299.55322265625 0.83
2922 212.064117431641 20118.21875 2.67
2923 212.546920776367 3294.35961914062 0.44
2924 215.030548095703 2844.96044921875 0.38
2925 219.112503051758 3053.4462890625 0.4
2926 220.097061157227 4142.263671875 0.55
2927 225.296691894531 3369.232421875 0.45
2928 246.04460144043 4092.14892578125 0.54
2929 247.107719421387 105158.956542969 13.93
2930 248.091094970703 87041.5234375 11.53
2931 266.758697509766 3608.98876953125 0.48
2932 293.114105224609 29779.12890625 3.95
2933 294.096649169922 58689.56640625 7.78
2934 311.13134765625 28442.384765625 3.77
2935 311.138702392578 3576.6796875 0.47
2936 313.788848876953 3409.77734375 0.45
2937 320.026641845703 3267.57104492188 0.43
2938
2939 RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:1 | adduct:NA
2940 MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203
2941 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
2942 XCMS groupid (grpid): 397
2943 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
2944 PK$NUM_PEAK: 12
2945 PK$PEAK: m/z int. rel.int.
2946 101.695213317871 3385.59912109375 42.51
2947 123.04426574707 3538.955078125 44.44
2948 126.253456115723 3662.13037109375 45.98
2949 136.07536315918 5355.38623046875 67.25
2950 145.595932006836 3384.28491210938 42.5
2951 165.05485534668 7963.8818359375 100
2952 182.080932617188 4217.93798828125 52.96
2953 183.308929443359 3979.28833007812 49.97
2954 190.214126586914 3634.75854492188 45.64
2955 275.897308349609 4505.84912109375 56.58
2956 313.157958984375 4618.80029296875 58
2957 324.759063720703 3623.89794921875 45.5
2958
2959 RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:2 | adduct:NA
2960 MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203
2961 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
2962 XCMS groupid (grpid): 397
2963 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
2964 PK$NUM_PEAK: 11
2965 PK$PEAK: m/z int. rel.int.
2966 101.525428771973 4244.95068359375 26.63
2967 119.048828125 4152.005859375 26.04
2968 123.043998718262 4032.08984375 25.29
2969 124.907073974609 4038.091796875 25.33
2970 130.359146118164 3944.45581054688 24.74
2971 136.075454711914 9064.216796875 56.86
2972 150.716735839844 4027.36254882812 25.26
2973 165.054809570312 15942.01171875 100
2974 285.324310302734 4988.541015625 31.29
2975 313.157501220703 6084.83349609375 38.17
2976 329.386474609375 3902.72241210938 24.48
2977
2978 RECORD_TITLE: MZ:317.1788 | RT:69.2 | grpid:407 | file:2 | adduct:NA
2979 MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594
2980 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026
2981 XCMS groupid (grpid): 407
2982 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
2983 PK$NUM_PEAK: 59
2984 PK$PEAK: m/z int. rel.int.
2985 100.000617980957 2764.93823242188 1.39
2986 101.071342468262 52776.33203125 26.46
2987 110.060340881348 24591.759765625 12.33
2988 111.924682617188 2987.87060546875 1.5
2989 113.071136474609 3521.54345703125 1.77
2990 113.107749938965 4745.8115234375 2.38
2991 116.03458404541 7157.07080078125 3.59
2992 118.086532592773 152523.0625 76.46
2993 124.039489746094 95420.796875 47.83
2994 124.0751953125 5830.203125 2.92
2995 125.355590820312 2952.05908203125 1.48
2996 127.08674621582 14919.6650390625 7.48
2997 129.065933227539 16939.873046875 8.49
2998 129.102073669434 5174.90893554688 2.59
2999 129.56950378418 3229.58862304688 1.62
3000 131.118225097656 17803.7077636719 8.92
3001 133.050811767578 7192.8984375 3.61
3002 133.060806274414 179811.671875 90.14
3003 138.091178894043 11768.0251464844 5.9
3004 141.065505981445 5540.62353515625 2.78
3005 141.102127075195 18097.263671875 9.07
3006 141.112274169922 3000.49243164062 1.5
3007 143.117965698242 4690.75146484375 2.35
3008 145.060546875 39804.20703125 19.95
3009 154.09748840332 199481.4375 100
3010 154.110397338867 6653.892578125 3.34
3011 155.015762329102 4930.830078125 2.47
3012 155.081466674805 134560.96875 67.46
3013 155.117683410645 9135.45166015625 4.58
3014 155.152099609375 3026.45239257812 1.52
3015 157.133438110352 94024.890625 47.13
3016 158.092193603516 6244.7109375 3.13
3017 169.060424804688 5067.861328125 2.54
3018 170.044631958008 96956.9140625 48.6
3019 172.10791015625 36266.9609375 18.18
3020 178.415512084961 2798.56494140625 1.4
3021 182.092483520508 98820.796875 49.54
3022 182.128387451172 56813.08203125 28.48
3023 183.076568603516 32172.50390625 16.13
3024 183.112602233887 49895.705078125 25.01
3025 185.128265380859 24880.546875 12.47
3026 186.08716583252 24211.0078125 12.14
3027 187.071311950684 88360.20703125 44.29
3028 189.123641967773 17734.556640625 8.89
3029 196.948913574219 2996.55834960938 1.5
3030 200.103057861328 19847.759765625 9.95
3031 200.139114379883 16344.5825195312 8.19
3032 201.124221801758 4613.8994140625 2.31
3033 204.097801208496 76574.49609375 38.39
3034 208.096878051758 5119.6318359375 2.57
3035 210.124572753906 14695.6591796875 7.37
3036 211.107757568359 18789.5859375 9.42
3037 225.123199462891 4797.7587890625 2.41
3038 228.134841918945 26519.537109375 13.29
3039 245.35807800293 3679.95971679688 1.84
3040 255.133773803711 6747.7666015625 3.38
3041 272.159423828125 10641.6845703125 5.33
3042 299.171508789062 68947.8515625 34.56
3043 317.116455078125 4209.64306640625 2.11
3044
3045 RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:1 | adduct:NA
3046 MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627
3047 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
3048 XCMS groupid (grpid): 415
3049 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
3050 PK$NUM_PEAK: 57
3051 PK$PEAK: m/z int. rel.int.
3052 101.07137298584 142424.026367188 20.63
3053 101.206703186035 3570.3681640625 0.52
3054 102.055252075195 27374.044921875 3.96
3055 108.080657958984 4892.19140625 0.71
3056 110.071418762207 3555.12036132812 0.51
3057 110.096794128418 54158.46875 7.84
3058 110.366577148438 3414.05200195312 0.49
3059 112.07600402832 36202.1142578125 5.24
3060 112.1123046875 27374.921875 3.96
3061 113.071319580078 5805.10498046875 0.84
3062 118.08650970459 23935.267578125 3.47
3063 120.065795898438 58136.41796875 8.42
3064 122.827262878418 3484.9326171875 0.5
3065 128.107086181641 210197.671875 30.44
3066 129.102355957031 82072.0234375 11.89
3067 130.049896240234 16937.451171875 2.45
3068 130.086380004883 199416.578125 28.88
3069 138.091171264648 7357.27392578125 1.07
3070 140.070541381836 5268.96630859375 0.76
3071 141.065765380859 4294.599609375 0.62
3072 142.122650146484 7350.7763671875 1.06
3073 144.101974487305 3663.02099609375 0.53
3074 145.727447509766 2849.14697265625 0.41
3075 155.117385864258 29359.177734375 4.25
3076 155.1181640625 6593.67626953125 0.95
3077 155.306137084961 2754.38598632812 0.4
3078 156.077651977539 3957.36669921875 0.57
3079 157.097229003906 26848.1309814453 3.89
3080 159.076278686523 6903.923828125 1
3081 165.269470214844 2941.64770507812 0.43
3082 173.128372192383 690476.158203125 100
3083 175.107727050781 91529.421875 13.26
3084 183.112777709961 4876.37744140625 0.71
3085 185.092567443848 10005.0098876953 1.45
3086 187.14387512207 13825.490234375 2
3087 189.085006713867 4207.75341796875 0.61
3088 196.677001953125 3836.27905273438 0.56
3089 201.123428344727 73593.9106445312 10.66
3090 201.141998291016 4870.205078125 0.71
3091 203.102630615234 43762.265625 6.34
3092 206.069625854492 3313.53002929688 0.48
3093 207.098205566406 13862.3974609375 2.01
3094 212.083724975586 2866.78637695312 0.42
3095 219.133544921875 27715.28515625 4.01
3096 221.113983154297 5093.689453125 0.74
3097 224.081085205078 4853.96435546875 0.7
3098 229.116897583008 2883.51318359375 0.42
3099 237.601058959961 2892.41748046875 0.42
3100 241.118682861328 6213.60546875 0.9
3101 258.146148681641 25527.23828125 3.7
3102 259.129089355469 6648.86767578125 0.96
3103 263.309234619141 3296.20361328125 0.48
3104 302.170257568359 15380.2099609375 2.23
3105 304.179077148438 2929.642578125 0.42
3106 307.448608398438 2918.53735351562 0.42
3107 320.157135009766 5962.02001953125 0.86
3108 343.174377441406 4363.37353515625 0.63
3109
3110 RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:2 | adduct:NA
3111 MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627
3112 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
3113 XCMS groupid (grpid): 415
3114 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
3115 PK$NUM_PEAK: 54
3116 PK$PEAK: m/z int. rel.int.
3117 100.63224029541 2963.869140625 0.38
3118 101.071418762207 155925.477294922 19.93
3119 102.055290222168 22224.041015625 2.84
3120 108.081634521484 10953.9453125 1.4
3121 110.07160949707 5812.294921875 0.74
3122 110.096832275391 50952.4140625 6.51
3123 112.075973510742 33902.9326171875 4.33
3124 112.112701416016 25964.544921875 3.32
3125 112.67554473877 3376.37451171875 0.43
3126 113.071075439453 3899.54760742188 0.5
3127 118.086494445801 18225.576171875 2.33
3128 120.065811157227 55594.7109375 7.11
3129 128.10710144043 230023.0625 29.4
3130 128.354934692383 3170.56494140625 0.41
3131 129.102340698242 105016.234375 13.42
3132 130.050064086914 9219.92553710938 1.18
3133 130.086288452148 215253.265625 27.51
3134 131.081161499023 3706.05786132812 0.47
3135 136.075912475586 3415.15625 0.44
3136 138.090942382812 13147.5576171875 1.68
3137 141.066040039062 5142.6689453125 0.66
3138 142.122909545898 6801.337890625 0.87
3139 144.102233886719 3282.51245117188 0.42
3140 146.079727172852 3270.75537109375 0.42
3141 155.116928100586 3101.03540039062 0.4
3142 155.118057250977 32112.998046875 4.1
3143 156.076416015625 4794.39697265625 0.61
3144 156.100448608398 3721.38208007812 0.48
3145 157.097007751465 24775.6148681641 3.17
3146 159.07682800293 12444.0556640625 1.59
3147 169.59992980957 2906.36572265625 0.37
3148 171.077926635742 3279.56762695312 0.42
3149 173.128379821777 782328.752929688 100
3150 175.107559204102 105894.828125 13.54
3151 183.112289428711 5501.28271484375 0.7
3152 185.092109680176 7670.46264648438 0.98
3153 185.542449951172 2855.73461914062 0.37
3154 185.871612548828 3396.39013671875 0.43
3155 187.072006225586 5646.04931640625 0.72
3156 187.14453125 13237.7275390625 1.69
3157 201.123558044434 90016.916015625 11.51
3158 203.103271484375 37406.94921875 4.78
3159 206.911346435547 3781.48364257812 0.48
3160 207.097763061523 12926.41796875 1.65
3161 219.134170532227 27957.478515625 3.57
3162 224.080871582031 4288.7607421875 0.55
3163 258.145782470703 27850.513671875 3.56
3164 259.127563476562 6199.59521484375 0.79
3165 265.652374267578 3211.76806640625 0.41
3166 276.698638916016 3204.525390625 0.41
3167 279.226867675781 3227.61767578125 0.41
3168 291.824340820312 2872.27758789062 0.37
3169 302.171600341797 14686.783203125 1.88
3170 342.055236816406 3642.53344726562 0.47
3171
3172 RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:1 | adduct:NA
3173 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119
3174 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
3175 XCMS groupid (grpid): 423
3176 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
3177 PK$NUM_PEAK: 4
3178 PK$PEAK: m/z int. rel.int.
3179 129.365707397461 3141.83325195312 52.63
3180 155.72932434082 2785.9228515625 46.67
3181 190.997634887695 3309.103515625 55.44
3182 323.039398193359 5969.2158203125 100
3183
3184 RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:2 | adduct:NA
3185 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119
3186 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
3187 XCMS groupid (grpid): 423
3188 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
3189 PK$NUM_PEAK: 16
3190 PK$PEAK: m/z int. rel.int.
3191 106.13370513916 3051.279296875 23.05
3192 128.50553894043 3386.35693359375 25.58
3193 137.635299682617 2781.98217773438 21.02
3194 144.017776489258 2624.34545898438 19.83
3195 153.065856933594 2935.0458984375 22.17
3196 174.750671386719 2664.54467773438 20.13
3197 179.621505737305 2628.43286132812 19.86
3198 190.996322631836 6637.37841796875 50.14
3199 211.282440185547 2709.78198242188 20.47
3200 212.091339111328 2775.75756835938 20.97
3201 222.567947387695 2769.4775390625 20.92
3202 256.982543945312 3841.45336914062 29.02
3203 305.012542724609 5284.28857421875 39.92
3204 323.039276123047 13236.58203125 100
3205 344.520050048828 3327.75537109375 25.14
3206 348.558624267578 3066.99365234375 23.17
3207
3208 RECORD_TITLE: MZ:326.1474 | RT:97.7 | grpid:429 | file:2 | adduct:NA
3209 MS$FOCUSED_ION: PRECURSOR_M/Z 326.147406045903
3210 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058
3211 XCMS groupid (grpid): 429
3212 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
3213 PK$NUM_PEAK: 8
3214 PK$PEAK: m/z int. rel.int.
3215 110.071594238281 18136.025390625 100
3216 111.771446228027 2785.8037109375 15.36
3217 117.990272521973 2784.25244140625 15.35
3218 156.076690673828 14272.5439453125 78.7
3219 165.825180053711 2898.11499023438 15.98
3220 202.852157592773 3820.03295898438 21.06
3221 255.132080078125 4374.06005859375 24.12
3222 309.125244140625 6484.82861328125 35.76
3223
3224 RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:1 | adduct:NA
3225 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007
3226 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
3227 XCMS groupid (grpid): 443
3228 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
3229 PK$NUM_PEAK: 6
3230 PK$PEAK: m/z int. rel.int.
3231 102.05542755127 26123.17578125 43.2
3232 109.076393127441 4476.58837890625 7.4
3233 157.133689880371 51649.9677734375 85.42
3234 201.086990356445 60467.7214355469 100
3235 219.097457885742 39047.7158203125 64.58
3236 233.113204956055 43104.4912109375 71.29
3237
3238 RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:2 | adduct:NA
3239 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007
3240 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
3241 XCMS groupid (grpid): 443
3242 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
3243 PK$NUM_PEAK: 4
3244 PK$PEAK: m/z int. rel.int.
3245 102.055435180664 27922.4780273438 36.54
3246 130.049758911133 24178.3735351562 31.64
3247 157.133659362793 76408.0869140625 100
3248 233.113571166992 44630.1259765625 58.41
3249
3250 RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:1 | adduct:NA
3251 MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283
3252 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
3253 XCMS groupid (grpid): 450
3254 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
3255 PK$NUM_PEAK: 40
3256 PK$PEAK: m/z int. rel.int.
3257 102.055374145508 34924.125 11.94
3258 105.638916015625 2670.29809570312 0.91
3259 115.054656982422 6235.50390625 2.13
3260 117.057525634766 7535.74072265625 2.58
3261 117.070014953613 3981.421875 1.36
3262 118.06526184082 3313.49340820312 1.13
3263 130.050109863281 5298.71533203125 1.81
3264 130.065170288086 154406.5 52.78
3265 130.162689208984 3056.7685546875 1.04
3266 132.071838378906 3012.13842773438 1.03
3267 132.081115722656 124344.254394531 42.51
3268 132.654556274414 3404.462890625 1.16
3269 142.065338134766 21583.1640625 7.38
3270 144.081016540527 114671.080444336 39.2
3271 146.03205871582 3363.439453125 1.15
3272 148.061050415039 5300.45068359375 1.81
3273 159.091682434082 292531.884277344 100
3274 160.075546264648 34526.1875 11.8
3275 160.095016479492 10559.4853515625 3.61
3276 161.097595214844 4805.8994140625 1.64
3277 170.059982299805 211147.203125 72.18
3278 170.158843994141 3004.7626953125 1.03
3279 172.07551574707 4901.2236328125 1.68
3280 182.887130737305 3075.35620117188 1.05
3281 185.055389404297 3717.88793945312 1.27
3282 187.143936157227 3376.67846679688 1.15
3283 188.070907592773 6617.0166015625 2.26
3284 194.829803466797 3063.95654296875 1.05
3285 200.221343994141 3180.76538085938 1.09
3286 237.655975341797 2828.33325195312 0.97
3287 271.107147216797 3924.17333984375 1.34
3288 278.594848632812 3003.77319335938 1.03
3289 290.107299804688 6318.23876953125 2.16
3290 292.225799560547 2910.02954101562 0.99
3291 299.102294921875 15727.2548828125 5.38
3292 317.113159179688 89027.9609375 30.43
3293 319.119873046875 3982.1943359375 1.36
3294 326.211242675781 3113.96240234375 1.06
3295 341.972106933594 3192.58032226562 1.09
3296 347.064605712891 3606.46557617188 1.23
3297
3298 RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:2 | adduct:NA
3299 MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283
3300 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
3301 XCMS groupid (grpid): 450
3302 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
3303 PK$NUM_PEAK: 30
3304 PK$PEAK: m/z int. rel.int.
3305 102.039459228516 3126.5771484375 1.66
3306 102.05541229248 22925.572265625 12.18
3307 115.054595947266 4878.6552734375 2.59
3308 117.05744934082 4621.91650390625 2.46
3309 130.050003051758 4437.884765625 2.36
3310 130.065055847168 50121.8770751953 26.63
3311 132.080993652344 80571.0190429688 42.81
3312 134.146469116211 3342.78857421875 1.78
3313 142.065338134766 25176.822265625 13.38
3314 142.121871948242 2997.10668945312 1.59
3315 144.080917358398 76872.9123535156 40.85
3316 156.029846191406 3091.78295898438 1.64
3317 159.091720581055 188204.9296875 100
3318 160.075439453125 19693.373046875 10.46
3319 160.094833374023 12418.2783203125 6.6
3320 170.059867858887 65065.7559814453 34.57
3321 171.062759399414 3257.57153320312 1.73
3322 175.081741333008 3287.94970703125 1.75
3323 185.056060791016 4413.828125 2.35
3324 187.143753051758 3404.30590820312 1.81
3325 188.07096862793 4698.71533203125 2.5
3326 211.62971496582 2979.23071289062 1.58
3327 237.822662353516 3933.26025390625 2.09
3328 243.971221923828 3058.2705078125 1.62
3329 267.561004638672 3180.29345703125 1.69
3330 275.105682373047 4434.3291015625 2.36
3331 290.108581542969 7415.12744140625 3.94
3332 299.102355957031 15771.7763671875 8.38
3333 317.112731933594 53765.765625 28.57
3334 331.68310546875 3073.66259765625 1.63
3335
3336 RECORD_TITLE: MZ:335.0717 | RT:37.1 | grpid:451 | file:1 | adduct:NA
3337 MS$FOCUSED_ION: PRECURSOR_M/Z 335.071702758472
3338 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878
3339 XCMS groupid (grpid): 451
3340 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
3341 PK$NUM_PEAK: 23
3342 PK$PEAK: m/z int. rel.int.
3343 109.028854370117 77211.3671875 100
3344 112.417579650879 2861.51879882812 3.71
3345 116.994819641113 14928.2919921875 19.33
3346 120.833572387695 2670.53662109375 3.46
3347 124.93717956543 4491.90380859375 5.82
3348 127.038955688477 18605.169921875 24.1
3349 140.010711669922 17025.10546875 22.05
3350 142.948211669922 6705.46044921875 8.68
3351 145.049789428711 6557.4921875 8.49
3352 162.45671081543 3080.2978515625 3.99
3353 163.060287475586 22311.455078125 28.9
3354 164.930374145508 42782.25390625 55.41
3355 173.020812988281 63736.734375 82.55
3356 178.944793701172 22036.150390625 28.54
3357 215.009567260742 14709.431640625 19.05
3358 218.967132568359 51529.28515625 66.74
3359 236.957992553711 29484.544921875 38.19
3360 244.980163574219 4468.62158203125 5.79
3361 261.036590576172 47865.4765625 61.99
3362 273.154998779297 3246.16064453125 4.2
3363 276.924835205078 5296.65771484375 6.86
3364 316.950531005859 7445.36279296875 9.64
3365 335.071899414062 3603.01391601562 4.67
3366
3367 RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:1 | adduct:NA
3368 MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949
3369 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
3370 XCMS groupid (grpid): 479
3371 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
3372 PK$NUM_PEAK: 36
3373 PK$PEAK: m/z int. rel.int.
3374 101.071441650391 38855.85546875 15.57
3375 102.055362701416 15487.4990234375 6.2
3376 106.050285339355 66337.3125 26.57
3377 120.065902709961 29009.529296875 11.62
3378 129.066116333008 60496.7890625 24.23
3379 129.102470397949 10048.8530273438 4.03
3380 130.050033569336 20780.3076171875 8.32
3381 131.117866516113 46905.7756347656 18.79
3382 133.060775756836 12427.3515625 4.98
3383 136.061645507812 90744.3984375 36.35
3384 138.091415405273 14158.41796875 5.67
3385 147.076156616211 5174.88916015625 2.07
3386 154.049865722656 16886.4985351562 6.76
3387 157.061103820801 11410.8273925781 4.57
3388 169.133522033691 34432.833984375 13.79
3389 171.075454711914 14816.5717773438 5.94
3390 173.128326416016 10818.0096435547 4.33
3391 183.113021850586 27507.544921875 11.02
3392 187.144248962402 44250.6684570312 17.73
3393 196.144470214844 249633.48046875 100
3394 197.128448486328 104142.390625 41.72
3395 199.071197509766 12615.224609375 5.05
3396 200.05534362793 19542.0102539062 7.83
3397 200.139198303223 16877.7907714844 6.76
3398 211.107528686523 22957.8161621094 9.2
3399 214.154998779297 81418.5380859375 32.62
3400 216.097595214844 94867.9609375 38
3401 217.081878662109 45287.48046875 18.14
3402 224.139167785645 42035.3784179688 16.84
3403 225.123306274414 20626.63671875 8.26
3404 228.134223937988 7684.0546875 3.08
3405 230.113746643066 16533.8125 6.62
3406 234.108215332031 17959.0493164062 7.19
3407 242.15062713623 17147.7495117188 6.87
3408 329.181610107422 16518.06640625 6.62
3409 347.136184692383 4085.76953125 1.64
3410
3411 RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:2 | adduct:NA
3412 MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949
3413 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
3414 XCMS groupid (grpid): 479
3415 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
3416 PK$NUM_PEAK: 34
3417 PK$PEAK: m/z int. rel.int.
3418 101.071472167969 45171.87890625 15.13
3419 102.055507659912 11715.1706542969 3.92
3420 106.050277709961 94428.2109375 31.63
3421 119.081886291504 20982.5908203125 7.03
3422 120.065902709961 44412.1796875 14.88
3423 129.065979003906 17099.861328125 5.73
3424 129.10262298584 6296.30126953125 2.11
3425 130.049995422363 43451.9609375 14.55
3426 131.117980957031 70131.5363769531 23.49
3427 133.060958862305 7111.97705078125 2.38
3428 136.061737060547 77739.6875 26.04
3429 138.091125488281 20410.3193359375 6.84
3430 142.123107910156 4127.76293945312 1.38
3431 147.076416015625 37106.916015625 12.43
3432 155.117904663086 11958.1408691406 4.01
3433 169.133430480957 38866.642578125 13.02
3434 171.076217651367 17129.9819335938 5.74
3435 173.128471374512 27745.3078613281 9.29
3436 183.112846374512 22428.4895019531 7.51
3437 187.144104003906 26486.3369140625 8.87
3438 195.076560974121 4683.19836425781 1.57
3439 196.144493103027 298536.97265625 100
3440 197.127998352051 244996.711914062 82.07
3441 199.071243286133 31779.052734375 10.64
3442 200.139312744141 21929.404296875 7.35
3443 211.108215332031 27270.3000488281 9.13
3444 214.154899597168 117050.339355469 39.21
3445 216.097808837891 64064.9287109375 21.46
3446 217.081855773926 51523.7978515625 17.26
3447 225.123397827148 34381.244140625 11.52
3448 228.13459777832 7211.38134765625 2.42
3449 234.108520507812 27310.677734375 9.15
3450 242.149490356445 26381.802734375 8.84
3451 329.181365966797 6031.48583984375 2.02
3452
3453 RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:1 | adduct:NA
3454 MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513
3455 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
3456 XCMS groupid (grpid): 488
3457 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
3458 PK$NUM_PEAK: 19
3459 PK$PEAK: m/z int. rel.int.
3460 105.000904083252 16339.5595703125 2.95
3461 105.978302001953 16388.6499023438 2.96
3462 117.996154785156 6805.88110351562 1.23
3463 120.081001281738 12795.6015625 2.31
3464 122.027229309082 553689.875 100
3465 130.049987792969 83805.9453125 15.14
3466 131.993957519531 7682.41979980469 1.39
3467 153.065650939941 19282.65625 3.48
3468 155.081192016602 14691.1552734375 2.65
3469 177.999130249023 88241.15625 15.94
3470 181.060745239258 13317.8837890625 2.41
3471 185.037841796875 56057.61328125 10.12
3472 195.025650024414 155284.953125 28.05
3473 199.071708679199 22317.4033203125 4.03
3474 205.994300842285 15936.7641601562 2.88
3475 223.020401000977 77419.640625 13.98
3476 231.043319702148 218621.484375 39.48
3477 289.030120849609 19431.6870117188 3.51
3478 335.035934448242 6131.04125976562 1.11
3479
3480 RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:2 | adduct:NA
3481 MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513
3482 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
3483 XCMS groupid (grpid): 488
3484 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
3485 PK$NUM_PEAK: 21
3486 PK$PEAK: m/z int. rel.int.
3487 102.055809020996 3488.69775390625 0.63
3488 105.00089263916 16334.1181640625 2.96
3489 105.978260040283 15315.5444335938 2.77
3490 114.001266479492 4553.93688964844 0.82
3491 117.995872497559 6745.97436523438 1.22
3492 120.081207275391 13251.1450195312 2.4
3493 122.027244567871 552551.75 100
3494 130.050048828125 89298.3984375 16.16
3495 153.065902709961 21011.271484375 3.8
3496 155.081451416016 13185.5791015625 2.39
3497 159.021842956543 3775.62109375 0.68
3498 177.998962402344 79399.4765625 14.37
3499 181.061080932617 6710.4765625 1.21
3500 185.03791809082 60947.17578125 11.03
3501 195.025588989258 165717.125 29.99
3502 199.071365356445 30928.1953125 5.6
3503 205.993774414062 10139.4860839844 1.84
3504 223.020645141602 73948.546875 13.38
3505 231.04328918457 206556.171875 37.38
3506 289.031402587891 22851.3984375 4.14
3507 335.03662109375 9595.59008789062 1.74
3508
3509 RECORD_TITLE: MZ:361.1381 | RT:70.6 | grpid:513 | file:2 | adduct:NA
3510 MS$FOCUSED_ION: PRECURSOR_M/Z 361.138129803043
3511 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
3512 XCMS groupid (grpid): 513
3513 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
3514 PK$NUM_PEAK: 85
3515 PK$PEAK: m/z int. rel.int.
3516 100.039588928223 12111.5087890625 4.67
3517 107.049629211426 4299.3486328125 1.66
3518 110.023170471191 3329.40161132812 1.28
3519 113.107704162598 4920.34716796875 1.9
3520 116.034530639648 7970.45849609375 3.07
3521 116.070457458496 3458.05126953125 1.33
3522 116.985847473145 13577.693359375 5.23
3523 119.073257446289 52893.6640625 20.38
3524 130.049957275391 20132.3671875 7.76
3525 133.060897827148 144405.171875 55.65
3526 134.060043334961 17994.07421875 6.93
3527 134.981506347656 5619.01708984375 2.17
3528 135.068466186523 23966.64453125 9.24
3529 138.09162902832 13969.5419921875 5.38
3530 141.102188110352 37979.31640625 14.64
3531 143.118011474609 7567.67626953125 2.92
3532 147.076568603516 19166.4921875 7.39
3533 155.117233276367 6305.6201171875 2.43
3534 156.102005004883 36974.96875 14.25
3535 158.013305664062 4057.98681640625 1.56
3536 165.070190429688 5099.9306640625 1.97
3537 171.112991333008 4143.97216796875 1.6
3538 173.092239379883 15757.16796875 6.07
3539 179.085739135742 7024.31640625 2.71
3540 181.064788818359 5268.21240234375 2.03
3541 181.101837158203 5614.2802734375 2.16
3542 183.080139160156 12282.3447265625 4.73
3543 183.113555908203 29961.744140625 11.55
3544 184.096923828125 12666.150390625 4.88
3545 187.075881958008 4133.361328125 1.59
3546 187.142852783203 3805.51293945312 1.47
3547 188.072265625 11006.3916015625 4.24
3548 189.04345703125 4672.9296875 1.8
3549 191.085342407227 22742.767578125 8.76
3550 194.072357177734 13341.189453125 5.14
3551 195.080490112305 19792.763671875 7.63
3552 201.123229980469 259482.203125 100
3553 207.079467773438 39465.890625 15.21
3554 209.096343994141 56589.96875 21.81
3555 210.067993164062 4406.3505859375 1.7
3556 211.075164794922 20023.044921875 7.72
3557 213.090377807617 18122.58984375 6.98
3558 215.072402954102 3484.60229492188 1.34
3559 219.079452514648 26361.6953125 10.16
3560 221.060852050781 4412.328125 1.7
3561 222.067459106445 3540.63134765625 1.36
3562 223.074951171875 7758.408203125 2.99
3563 224.080169677734 7972.9208984375 3.07
3564 225.090362548828 25800.498046875 9.94
3565 229.083251953125 3768.3662109375 1.45
3566 229.118225097656 12735.6953125 4.91
3567 230.070190429688 5364.15283203125 2.07
3568 235.075057983398 126146.1484375 48.61
3569 237.090667724609 160906.78125 62.01
3570 239.069213867188 14495.7060546875 5.59
3571 240.101486206055 4774.25439453125 1.84
3572 241.085800170898 46825.71484375 18.05
3573 242.118072509766 7847.2568359375 3.02
3574 248.07975769043 6978.37646484375 2.69
3575 248.124008178711 5452.91552734375 2.1
3576 252.101409912109 75927.4921875 29.26
3577 253.086029052734 26955.53515625 10.39
3578 254.117233276367 172187.140625 66.36
3579 256.095886230469 16094.89453125 6.2
3580 256.129821777344 3579.3505859375 1.38
3581 257.084869384766 6229.66748046875 2.4
3582 263.070037841797 17579.080078125 6.77
3583 265.084991455078 22661.712890625 8.73
3584 269.128082275391 117529.4765625 45.29
3585 270.111968994141 75451.5546875 29.08
3586 271.095458984375 6631.2734375 2.56
3587 280.097412109375 8217.4287109375 3.17
3588 281.081176757812 37312.8984375 14.38
3589 281.109832763672 5784.72265625 2.23
3590 283.096374511719 65701.3984375 25.32
3591 298.107055664062 90345.890625 34.82
3592 299.091491699219 8044.08203125 3.1
3593 300.122497558594 13494.9658203125 5.2
3594 315.133636474609 233480.109375 89.98
3595 316.117401123047 35712.87890625 13.76
3596 319.153411865234 5623.4189453125 2.17
3597 327.087799072266 5716.10888671875 2.2
3598 343.513671875 4175.29833984375 1.61
3599 344.113220214844 18831.517578125 7.26
3600 361.139190673828 34313.515625 13.22
3601
3602 RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:1 | adduct:NA
3603 MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631
3604 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
3605 XCMS groupid (grpid): 515
3606 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
3607 PK$NUM_PEAK: 22
3608 PK$PEAK: m/z int. rel.int.
3609 101.071388244629 21639.20703125 9.06
3610 102.055397033691 133039.03125 55.68
3611 116.071235656738 6828.22705078125 2.86
3612 120.065765380859 130987.234375 54.82
3613 130.049713134766 31560.658203125 13.21
3614 140.070526123047 15615.0712890625 6.53
3615 142.122497558594 13916.052734375 5.82
3616 143.118209838867 4314.509765625 1.81
3617 148.060516357422 5441.0029296875 2.28
3618 152.107116699219 3751.466796875 1.57
3619 170.118240356445 7807.0615234375 3.27
3620 185.091690063477 8135.95751953125 3.4
3621 187.144073486328 89444.8828125 37.43
3622 197.12907409668 16842.912109375 7.05
3623 213.086547851562 81395.3359375 34.06
3624 215.138931274414 238945.421875 100
3625 231.097518920898 133114.140625 55.71
3626 231.119110107422 6252.3779296875 2.62
3627 231.143371582031 3239.9208984375 1.36
3628 242.328903198242 3181.13891601562 1.33
3629 243.133941650391 51009.54296875 21.35
3630 249.107604980469 10863.931640625 4.55
3631
3632 RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:2 | adduct:NA
3633 MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631
3634 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
3635 XCMS groupid (grpid): 515
3636 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
3637 PK$NUM_PEAK: 23
3638 PK$PEAK: m/z int. rel.int.
3639 101.071533203125 23256.37109375 10.65
3640 102.055381774902 115666.3125 52.95
3641 102.202476501465 3083.99609375 1.41
3642 112.222114562988 3042.80590820312 1.39
3643 120.065734863281 114522.625 52.43
3644 130.049789428711 26518.72265625 12.14
3645 140.070571899414 7451.79248046875 3.41
3646 142.122940063477 7232.68798828125 3.31
3647 143.118148803711 3675.23364257812 1.68
3648 148.061187744141 3808.60888671875 1.74
3649 154.849838256836 3004.14819335938 1.38
3650 169.06022644043 4621.54443359375 2.12
3651 170.11799621582 7611.681640625 3.48
3652 185.09260559082 14651.4423828125 6.71
3653 187.144119262695 120661.4453125 55.24
3654 197.129119873047 4198.2587890625 1.92
3655 202.127166748047 4503.88134765625 2.06
3656 213.087188720703 76450.1328125 35
3657 215.139007568359 218449.890625 100
3658 231.097671508789 138937.828125 63.6
3659 238.79475402832 3672.62524414062 1.68
3660 243.133636474609 43720.54296875 20.01
3661 249.107650756836 5705.5341796875 2.61
3662
3663 RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:1 | adduct:NA
3664 MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281
3665 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
3666 XCMS groupid (grpid): 518
3667 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
3668 PK$NUM_PEAK: 16
3669 PK$PEAK: m/z int. rel.int.
3670 100.313407897949 6955.587890625 2.46
3671 103.620452880859 5906.43359375 2.09
3672 119.049507141113 64195.64453125 22.75
3673 120.495223999023 7355.00341796875 2.61
3674 123.044242858887 108771.984375 38.55
3675 124.589881896973 6751.685546875 2.39
3676 136.07568359375 282181.375 100
3677 147.044326782227 42011.515625 14.89
3678 152.85009765625 7171.017578125 2.54
3679 165.054473876953 226403.40625 80.23
3680 182.081146240234 131745.671875 46.69
3681 215.139312744141 8024.45361328125 2.84
3682 216.112915039062 12873.7197265625 4.56
3683 216.143112182617 8893.7724609375 3.15
3684 351.907806396484 7833.08203125 2.78
3685 362.615264892578 7317.9599609375 2.59
3686
3687 RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:2 | adduct:NA
3688 MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281
3689 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
3690 XCMS groupid (grpid): 518
3691 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
3692 PK$NUM_PEAK: 11
3693 PK$PEAK: m/z int. rel.int.
3694 119.049301147461 70843.5703125 21.06
3695 123.044204711914 107581.75 31.98
3696 136.075729370117 336374.71875 100
3697 147.043792724609 58860.91015625 17.5
3698 160.325393676758 6112.95458984375 1.82
3699 165.054580688477 253447.875 75.35
3700 182.081176757812 139566.4375 41.49
3701 216.112899780273 12982.91015625 3.86
3702 246.316207885742 5869.61962890625 1.74
3703 253.381652832031 6271.06396484375 1.86
3704 353.493469238281 6891.98046875 2.05
3705
3706 RECORD_TITLE: MZ:369.1509 | RT:118.6 | grpid:537 | file:2 | adduct:NA
3707 MS$FOCUSED_ION: PRECURSOR_M/Z 369.150928816373
3708 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076
3709 XCMS groupid (grpid): 537
3710 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
3711 PK$NUM_PEAK: 5
3712 PK$PEAK: m/z int. rel.int.
3713 113.532424926758 3462.68896484375 100
3714 117.139762878418 3111.56518554688 89.86
3715 141.411041259766 2775.10424804688 80.14
3716 159.579620361328 2853.40112304688 82.4
3717 165.934677124023 2729.99926757812 78.84
3718
3719 RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:1 | adduct:NA
3720 MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947
3721 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
3722 XCMS groupid (grpid): 551
3723 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
3724 PK$NUM_PEAK: 21
3725 PK$PEAK: m/z int. rel.int.
3726 101.071388244629 10320.2995605469 12.87
3727 102.055366516113 13112.5480957031 16.36
3728 116.034637451172 3510.90710449219 4.38
3729 129.066009521484 15192.037109375 18.95
3730 129.102279663086 13733.3583984375 17.13
3731 130.049987792969 80171.9140625 100
3732 130.086296081543 5697.1201171875 7.11
3733 133.060890197754 13363.5390625 16.67
3734 134.044990539551 19081.3818359375 23.8
3735 138.091339111328 3703.9326171875 4.62
3736 141.102409362793 13339.2260742188 16.64
3737 147.076431274414 57417.9453125 71.62
3738 148.060569763184 4422.49047851562 5.52
3739 183.113189697266 5971.2109375 7.45
3740 187.107246398926 36474.6630859375 45.5
3741 196.144485473633 13343.3974609375 16.64
3742 197.128677368164 16694.6728515625 20.82
3743 200.139434814453 7096.67138671875 8.85
3744 201.123291015625 49165.94921875 61.33
3745 215.139579772949 31059.5698242188 38.74
3746 229.11856842041 7129.09887695312 8.89
3747
3748 RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:2 | adduct:NA
3749 MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947
3750 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
3751 XCMS groupid (grpid): 551
3752 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
3753 PK$NUM_PEAK: 21
3754 PK$PEAK: m/z int. rel.int.
3755 101.071418762207 15644.1923828125 37.42
3756 102.055549621582 26777.037109375 64.04
3757 129.066070556641 6207.2783203125 14.85
3758 129.10237121582 12822.3798828125 30.67
3759 130.049926757812 37559.9716796875 89.83
3760 133.060806274414 14907.283203125 35.65
3761 134.044662475586 5043.2861328125 12.06
3762 138.091209411621 4456.18994140625 10.66
3763 141.102203369141 10635.4230957031 25.44
3764 147.076293945312 41811.7578125 100
3765 148.060348510742 4282.16796875 10.24
3766 155.117980957031 10163.3474121094 24.31
3767 183.113204956055 16438.5219726562 39.32
3768 187.107887268066 23889.115234375 57.13
3769 196.144416809082 17163.5512695312 41.05
3770 197.128570556641 21672.10546875 51.83
3771 200.139213562012 24325.0087890625 58.18
3772 201.123519897461 21752.84765625 52.03
3773 215.13939666748 15364.1811523438 36.75
3774 229.117965698242 6342.74047851562 15.17
3775 244.092918395996 9322.70654296875 22.3
3776
3777 RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:1 | adduct:NA
3778 MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203
3779 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
3780 XCMS groupid (grpid): 596
3781 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
3782 PK$NUM_PEAK: 17
3783 PK$PEAK: m/z int. rel.int.
3784 102.766708374023 3929.609375 7.41
3785 117.806762695312 3366.19604492188 6.35
3786 118.686012268066 3622.3388671875 6.83
3787 123.743171691895 3217.89379882812 6.07
3788 125.071006774902 5570.35595703125 10.5
3789 128.317962646484 2899.56469726562 5.47
3790 136.075881958008 20010.845703125 37.73
3791 155.045272827148 3647.17114257812 6.88
3792 165.054244995117 5754.60986328125 10.85
3793 167.081008911133 6179.26220703125 11.65
3794 175.066543579102 3524.22631835938 6.64
3795 185.092147827148 53042.44140625 100
3796 196.061447143555 4606.38916015625 8.68
3797 213.08674621582 5382.7021484375 10.15
3798 279.134704589844 22566.8359375 42.54
3799 317.111999511719 7535.61669921875 14.21
3800 359.123138427734 5193.3125 9.79
3801
3802 RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:2 | adduct:NA
3803 MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203
3804 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
3805 XCMS groupid (grpid): 596
3806 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
3807 PK$NUM_PEAK: 17
3808 PK$PEAK: m/z int. rel.int.
3809 125.071266174316 18474.486328125 35.71
3810 136.07585144043 26903.927734375 52
3811 142.836349487305 3245.5166015625 6.27
3812 147.454162597656 3399.47290039062 6.57
3813 151.377349853516 3015.4287109375 5.83
3814 167.082138061523 5944.7177734375 11.49
3815 182.081329345703 4438.41357421875 8.58
3816 185.091857910156 51733.65234375 100
3817 196.059860229492 4624.06640625 8.94
3818 211.785034179688 3312.98022460938 6.4
3819 213.087020874023 7644.798828125 14.78
3820 243.112808227539 6943.72216796875 13.42
3821 243.903228759766 3231.54345703125 6.25
3822 279.133819580078 18169.6484375 35.12
3823 317.114227294922 13560.7890625 26.21
3824 359.126098632812 3799.70556640625 7.34
3825 394.346771240234 3509.42309570312 6.78
3826
3827 RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:1 | adduct:NA
3828 MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436
3829 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
3830 XCMS groupid (grpid): 612
3831 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
3832 PK$NUM_PEAK: 33
3833 PK$PEAK: m/z int. rel.int.
3834 100.988975524902 47076.8515625 1.12
3835 108.061096191406 3763.66381835938 0.09
3836 109.599235534668 2997.06420898438 0.07
3837 116.995063781738 70216.3365478516 1.67
3838 124.999984741211 42946.36328125 1.02
3839 136.999877929688 238328.71875 5.67
3840 140.010681152344 93211.8828125 2.22
3841 140.528503417969 8499.00390625 0.2
3842 155.01033782959 4202327.1796875 100
3843 156.014068603516 18942.033203125 0.45
3844 157.014785766602 85852.5703125 2.04
3845 159.085784912109 3452.07983398438 0.08
3846 169.349212646484 3243.4013671875 0.08
3847 173.02074432373 342223.037841797 8.14
3848 173.036026000977 18195.396484375 0.43
3849 173.584411621094 3040.2529296875 0.07
3850 175.025650024414 7430.17431640625 0.18
3851 178.950942993164 31425.779296875 0.75
3852 193.485229492188 3269.10034179688 0.08
3853 196.037170410156 44366.0078125 1.06
3854 201.402801513672 7493.45556640625 0.18
3855 211.036468505859 265549.441650391 6.32
3856 213.640502929688 9425.62890625 0.22
3857 216.965560913086 144223.203125 3.43
3858 229.04704284668 521291.78125 12.4
3859 231.051712036133 6051.41162109375 0.14
3860 234.976585388184 311908.163330078 7.42
3861 236.98127746582 5809.45556640625 0.14
3862 247.057693481445 135150.9375 3.22
3863 291.002990722656 192032.71875 4.57
3864 309.012908935547 35465.66796875 0.84
3865 311.400085449219 10430.2568359375 0.25
3866 376.881713867188 8704.376953125 0.21
3867
3868 RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:2 | adduct:NA
3869 MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436
3870 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
3871 XCMS groupid (grpid): 612
3872 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
3873 PK$NUM_PEAK: 34
3874 PK$PEAK: m/z int. rel.int.
3875 100.988807678223 40817.30859375 0.95
3876 101.309761047363 3056.51245117188 0.07
3877 116.995010375977 152569.53125 3.57
3878 123.777450561523 8107.2958984375 0.19
3879 124.999740600586 60736.56640625 1.42
3880 136.999847412109 264684 6.19
3881 140.010818481445 98667.4140625 2.31
3882 140.450241088867 8842.6044921875 0.21
3883 141.789901733398 3405.86743164062 0.08
3884 155.010330200195 4279122.8828125 100
3885 156.01383972168 16251.8291015625 0.38
3886 157.014694213867 89120.7421875 2.08
3887 173.020904541016 363787.670166016 8.5
3888 175.025650024414 12913.28515625 0.3
3889 178.950073242188 34890.97265625 0.82
3890 195.501876831055 7862.93017578125 0.18
3891 196.036972045898 55461.46484375 1.3
3892 211.036682128906 265916.063476562 6.21
3893 213.039443969727 4484.9384765625 0.1
3894 216.965789794922 140906.8125 3.29
3895 222.872299194336 7800.2646484375 0.18
3896 229.047004699707 251942.129150391 5.89
3897 229.070068359375 19001.33984375 0.44
3898 231.051651000977 4658.02783203125 0.11
3899 234.976547241211 646214.5 15.1
3900 236.980819702148 4265.56103515625 0.1
3901 247.057281494141 127103.421875 2.97
3902 254.277374267578 4000.4482421875 0.09
3903 257.992340087891 16358.1513671875 0.38
3904 291.002960205078 215600.65625 5.04
3905 309.01318359375 13654.2666015625 0.32
3906 364.542114257812 7702.04541015625 0.18
3907 373.381866455078 3680.00122070312 0.09
3908 404.745391845703 7731.3017578125 0.18
3909
3910 RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:1 | adduct:NA
3911 MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703
3912 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204
3913 XCMS groupid (grpid): 618
3914 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
3915 PK$NUM_PEAK: 8
3916 PK$PEAK: m/z int. rel.int.
3917 136.051010131836 4214.84375 1.66
3918 136.061798095703 154229.46875 60.57
3919 137.045776367188 254645.9375 100
3920 152.028915405273 3706.61962890625 1.46
3921 176.857574462891 3244.943359375 1.27
3922 191.558868408203 3635.75805664062 1.43
3923 215.409362792969 3903.9443359375 1.53
3924 254.295944213867 4236.8359375 1.66
3925
3926 RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:2 | adduct:NA
3927 MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703
3928 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204
3929 XCMS groupid (grpid): 618
3930 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
3931 PK$NUM_PEAK: 6
3932 PK$PEAK: m/z int. rel.int.
3933 136.061737060547 186923.140625 67.72
3934 137.045791625977 276035.78125 100
3935 149.350723266602 2960.25122070312 1.07
3936 155.559341430664 3138.55590820312 1.14
3937 207.745498657227 2866.4462890625 1.04
3938 305.455352783203 3670.34033203125 1.33
3939
3940 RECORD_TITLE: MZ:407.2046 | RT:72.2 | grpid:625 | file:2 | adduct:NA
3941 MS$FOCUSED_ION: PRECURSOR_M/Z 407.204554471595
3942 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
3943 XCMS groupid (grpid): 625
3944 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
3945 PK$NUM_PEAK: 31
3946 PK$PEAK: m/z int. rel.int.
3947 102.055419921875 29241.109375 5.9
3948 104.053215026855 36839.7578125 7.44
3949 109.02864074707 18452.52734375 3.72
3950 111.270988464355 3561.50805664062 0.72
3951 116.052536010742 3233.939453125 0.65
3952 116.070777893066 13699.947265625 2.77
3953 126.055152893066 96099.703125 19.4
3954 127.451728820801 3604.42553710938 0.73
3955 130.050262451172 4331.92431640625 0.87
3956 132.102096557617 40127.29296875 8.1
3957 138.054977416992 495429.3125 100
3958 143.08235168457 5169.75390625 1.04
3959 144.0654296875 110722.25 22.35
3960 144.076126098633 5807.7001953125 1.17
3961 159.075912475586 12614.484375 2.55
3962 161.074722290039 4780.4208984375 0.96
3963 163.027908325195 3617.16259765625 0.73
3964 168.065414428711 104829.1171875 21.16
3965 171.076583862305 7918.15283203125 1.6
3966 173.12809753418 6250.19384765625 1.26
3967 179.168167114258 3541.37573242188 0.71
3968 186.075805664062 92374.96875 18.65
3969 187.071105957031 19836.36328125 4
3970 189.06901550293 20552.5390625 4.15
3971 189.086181640625 6041.65234375 1.22
3972 201.086990356445 23055.71875 4.65
3973 270.140502929688 3485.42749023438 0.7
3974 276.108459472656 36373.86328125 7.34
3975 293.534423828125 3759.82836914062 0.76
3976 302.942840576172 3783.8955078125 0.76
3977 344.885498046875 3337.09936523438 0.67
3978
3979 RECORD_TITLE: MZ:414.2346 | RT:113.6 | grpid:641 | file:1 | adduct:NA
3980 MS$FOCUSED_ION: PRECURSOR_M/Z 414.234577223874
3981 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
3982 XCMS groupid (grpid): 641
3983 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
3984 PK$NUM_PEAK: 11
3985 PK$PEAK: m/z int. rel.int.
3986 101.072120666504 3460.662109375 2.89
3987 130.050003051758 23700.412109375 19.76
3988 143.118316650391 6467.0634765625 5.39
3989 147.076400756836 57435.73046875 47.89
3990 171.114654541016 3607.89379882812 3.01
3991 187.107620239258 12488.6435546875 10.41
3992 212.347091674805 2953.01245117188 2.46
3993 227.102462768555 13762.5078125 11.47
3994 244.129257202148 119940.1875 100
3995 291.886047363281 3740.046875 3.12
3996 299.767974853516 4064.77465820312 3.39
3997
3998 RECORD_TITLE: MZ:417.2097 | RT:77.5 | grpid:651 | file:2 | adduct:NA
3999 MS$FOCUSED_ION: PRECURSOR_M/Z 417.20974572592
4000 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
4001 XCMS groupid (grpid): 651
4002 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
4003 PK$NUM_PEAK: 50
4004 PK$PEAK: m/z int. rel.int.
4005 101.071632385254 21183.01171875 8.79
4006 110.024345397949 4356.50732421875 1.81
4007 115.050491333008 95092.8828125 39.44
4008 115.058029174805 5113.0302734375 2.12
4009 125.035163879395 3798.44970703125 1.58
4010 128.03466796875 7057.6240234375 2.93
4011 129.066192626953 14344.888671875 5.95
4012 132.076797485352 241117.15625 100
4013 136.039596557617 19952.20703125 8.27
4014 138.091293334961 7483.42236328125 3.1
4015 139.050628662109 14222.2255859375 5.9
4016 139.131530761719 3395.9853515625 1.41
4017 153.06575012207 6803.0126953125 2.82
4018 156.076614379883 6305.38037109375 2.62
4019 164.034301757812 8484.1953125 3.52
4020 167.044952392578 8397.5390625 3.48
4021 170.983276367188 3608.68090820312 1.5
4022 181.060546875 27577.30859375 11.44
4023 182.129257202148 23290.46875 9.66
4024 183.112838745117 27057.6171875 11.22
4025 183.282043457031 3755.23095703125 1.56
4026 184.071365356445 23913.513671875 9.92
4027 185.092208862305 13970.9443359375 5.79
4028 198.087966918945 5590.96142578125 2.32
4029 201.086441040039 5095.77099609375 2.11
4030 209.055572509766 59876.9453125 24.83
4031 211.107772827148 12975.3623046875 5.38
4032 213.087799072266 5400.66064453125 2.24
4033 215.114074707031 5145.68017578125 2.13
4034 220.108795166016 14700.2373046875 6.1
4035 221.093078613281 4728.6259765625 1.96
4036 226.082061767578 96564.5859375 40.05
4037 226.604354858398 3716.79638671875 1.54
4038 237.134994506836 4390.27392578125 1.82
4039 238.118011474609 13940.3623046875 5.78
4040 243.108535766602 103141.328125 42.78
4041 263.102355957031 24783.052734375 10.28
4042 266.114227294922 19456.26953125 8.07
4043 279.144805908203 32799.67578125 13.6
4044 280.128326416016 29510.955078125 12.24
4045 283.140472412109 6341.9501953125 2.63
4046 285.156372070312 5746.60009765625 2.38
4047 303.174591064453 3790.90161132812 1.57
4048 304.180053710938 17383.96875 7.21
4049 308.125305175781 15675.556640625 6.5
4050 324.118499755859 8504.177734375 3.53
4051 325.152770996094 6104.4619140625 2.53
4052 342.175933837891 6313.189453125 2.62
4053 372.336669921875 3619.55493164062 1.5
4054 382.172210693359 4940.5458984375 2.05
4055
4056 RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:1 | adduct:NA
4057 MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018
4058 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
4059 XCMS groupid (grpid): 661
4060 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
4061 PK$NUM_PEAK: 11
4062 PK$PEAK: m/z int. rel.int.
4063 102.055618286133 3558.69995117188 20.47
4064 120.081420898438 3910.62768554688 22.49
4065 132.10188293457 4685.72998046875 26.95
4066 139.996002197266 3161.169921875 18.18
4067 164.107666015625 5133.0185546875 29.52
4068 169.504211425781 3314.57250976562 19.06
4069 230.140182495117 3358.00244140625 19.31
4070 241.255187988281 3994.02172851562 22.97
4071 243.135986328125 4222.09765625 24.28
4072 339.154357910156 17388.83984375 100
4073 387.176788330078 4423.681640625 25.44
4074
4075 RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:2 | adduct:NA
4076 MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018
4077 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
4078 XCMS groupid (grpid): 661
4079 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
4080 PK$NUM_PEAK: 12
4081 PK$PEAK: m/z int. rel.int.
4082 120.080558776855 4530.3798828125 17.86
4083 132.1025390625 3071.50122070312 12.11
4084 152.552886962891 3656.74609375 14.41
4085 164.107437133789 5435.71533203125 21.43
4086 174.759521484375 3360.31762695312 13.25
4087 243.135345458984 3760.61889648438 14.82
4088 244.20588684082 3930.2548828125 15.49
4089 267.45654296875 4267.03759765625 16.82
4090 339.155120849609 25369.70703125 100
4091 404.268035888672 3815.27880859375 15.04
4092 438.548736572266 3631.70874023438 14.32
4093 442.898986816406 3885.36962890625 15.31
4094
4095 RECORD_TITLE: MZ:423.1908 | RT:84.2 | grpid:664 | file:1 | adduct:NA
4096 MS$FOCUSED_ION: PRECURSOR_M/Z 423.190755443941
4097 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
4098 XCMS groupid (grpid): 664
4099 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
4100 PK$NUM_PEAK: 25
4101 PK$PEAK: m/z int. rel.int.
4102 101.071411132812 46732.83203125 5.16
4103 102.055374145508 88983.625 9.83
4104 103.054443359375 24983.80859375 2.76
4105 105.530052185059 3419.52978515625 0.38
4106 110.183616638184 3628.88647460938 0.4
4107 120.081016540527 905217.25 100
4108 129.066268920898 31941.962890625 3.53
4109 130.049987792969 396376.3125 43.79
4110 131.049407958984 5914.91162109375 0.65
4111 147.076416015625 280807.375 31.02
4112 172.265274047852 3955.26342773438 0.44
4113 186.091079711914 48435.109375 5.35
4114 195.076812744141 14915.5986328125 1.65
4115 204.101287841797 5574.19091796875 0.62
4116 206.006805419922 3512.30712890625 0.39
4117 213.086929321289 7143.0380859375 0.79
4118 223.071517944336 24099.07421875 2.66
4119 231.111724853516 4500.54296875 0.5
4120 240.097366333008 25176.005859375 2.78
4121 241.081497192383 67114.1484375 7.41
4122 249.123306274414 153377.234375 16.94
4123 258.108184814453 74684.1171875 8.25
4124 276.116180419922 4201.1201171875 0.46
4125 277.118377685547 22414.9140625 2.48
4126 410.809265136719 3803.65478515625 0.42
4127
4128 RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:1 | adduct:NA
4129 MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444
4130 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434
4131 XCMS groupid (grpid): 678
4132 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
4133 PK$NUM_PEAK: 43
4134 PK$PEAK: m/z int. rel.int.
4135 100.719017028809 3763.74951171875 0.57
4136 109.076595306396 20442.921875 3.11
4137 110.071876525879 18479.02734375 2.81
4138 112.021877288818 72387.22265625 11.01
4139 114.025039672852 16686.34765625 2.54
4140 114.037719726562 11003.4890136719 1.67
4141 122.071762084961 6811.41235351562 1.04
4142 126.549896240234 3256.05395507812 0.5
4143 127.032592773438 448684.75 68.27
4144 128.040390014648 657266.875 100
4145 129.048179626465 55547.58203125 8.45
4146 136.077117919922 5078.5029296875 0.77
4147 136.087356567383 18493.7109375 2.81
4148 137.094940185547 28210.2763671875 4.29
4149 138.102676391602 25823.4453125 3.93
4150 139.032333374023 74346.296875 11.31
4151 140.147064208984 3347.60473632812 0.51
4152 141.048072814941 133764.0234375 20.35
4153 145.079452514648 3976.85620117188 0.61
4154 155.081420898438 31612.9091796875 4.81
4155 156.059188842773 3926.3798828125 0.6
4156 160.03018951416 27253.384765625 4.15
4157 164.081840515137 6521.48608398438 0.99
4158 167.02758026123 7541.39672851562 1.15
4159 168.059814453125 8062.05712890625 1.23
4160 169.067504882812 5221.84265136719 0.79
4161 170.074600219727 141300.9453125 21.5
4162 182.092414855957 361618.75 55.02
4163 184.108306884766 20098.4853515625 3.06
4164 185.037666320801 78874.28125 12
4165 200.7451171875 3717.48681640625 0.57
4166 208.914321899414 3762.73291015625 0.57
4167 212.58805847168 3808.69091796875 0.58
4168 214.06436920166 39215.94140625 5.97
4169 215.071594238281 30723.140625 4.67
4170 215.073211669922 13744.177734375 2.09
4171 216.080017089844 236565.921875 35.99
4172 217.347595214844 4307.0146484375 0.66
4173 220.97737121582 4221.736328125 0.64
4174 328.149810791016 4235.30517578125 0.64
4175 429.13703918457 48336.736328125 7.35
4176 429.189208984375 7144.87353515625 1.09
4177 443.335296630859 3914.4736328125 0.6
4178
4179 RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:2 | adduct:NA
4180 MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444
4181 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434
4182 XCMS groupid (grpid): 678
4183 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
4184 PK$NUM_PEAK: 45
4185 PK$PEAK: m/z int. rel.int.
4186 100.022125244141 4625.44140625 0.61
4187 107.576271057129 4735.4990234375 0.62
4188 109.076454162598 20519.05859375 2.68
4189 110.071571350098 11008.3984375 1.44
4190 110.401245117188 3418.24340820312 0.45
4191 112.021862030029 87604.24609375 11.46
4192 113.366981506348 3165.77563476562 0.41
4193 114.024726867676 6157.892578125 0.81
4194 114.03742980957 12645.9365234375 1.65
4195 115.541198730469 3385.00244140625 0.44
4196 121.469749450684 3152.97924804688 0.41
4197 122.071521759033 6221.669921875 0.81
4198 126.233474731445 3327.49194335938 0.44
4199 127.032573699951 493592.96875 64.58
4200 128.040382385254 764253.75 100
4201 129.048187255859 59057.240234375 7.73
4202 129.066558837891 4622.013671875 0.6
4203 131.77490234375 3932.56909179688 0.51
4204 136.077026367188 5215.736328125 0.68
4205 136.086791992188 24540.8828125 3.21
4206 137.094818115234 36608.92578125 4.79
4207 138.102523803711 30790.3271484375 4.03
4208 139.032440185547 79956.83984375 10.46
4209 140.118263244629 5251.27661132812 0.69
4210 141.048011779785 153528.84375 20.09
4211 142.019592285156 3923.31298828125 0.51
4212 155.081085205078 37450.2578125 4.9
4213 155.081878662109 42803.56640625 5.6
4214 156.059112548828 3953.724609375 0.52
4215 158.311553955078 3326.94677734375 0.44
4216 160.02978515625 27990.0966796875 3.66
4217 160.364395141602 3934.6845703125 0.51
4218 164.081848144531 7248.45434570312 0.95
4219 167.027755737305 11118.9333496094 1.45
4220 168.05908203125 4920.30078125 0.64
4221 170.074562072754 167438.1875 21.91
4222 182.092376708984 389782 51
4223 184.107955932617 24972.748046875 3.27
4224 185.037872314453 87189.30859375 11.41
4225 192.237030029297 4258.80029296875 0.56
4226 214.063896179199 41023.2734375 5.37
4227 215.072593688965 25522.125 3.34
4228 216.080032348633 244054.8359375 31.93
4229 429.137741088867 48286.349609375 6.32
4230 429.190673828125 6378.42626953125 0.83
4231
4232 RECORD_TITLE: MZ:436.215 | RT:113.6 | grpid:699 | file:1 | adduct:NA
4233 MS$FOCUSED_ION: PRECURSOR_M/Z 436.215002909334
4234 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
4235 XCMS groupid (grpid): 699
4236 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
4237 PK$NUM_PEAK: 10
4238 PK$PEAK: m/z int. rel.int.
4239 114.550689697266 3498.04321289062 3.12
4240 126.055046081543 4136.9013671875 3.69
4241 198.05632019043 3261.10668945312 2.91
4242 211.105438232422 20831.2734375 18.6
4243 238.933578491211 3566.369140625 3.18
4244 308.157409667969 49625.7265625 44.32
4245 308.725555419922 3355.22119140625 3
4246 391.194641113281 36035.12109375 32.18
4247 419.187896728516 22114.62890625 19.75
4248 436.216918945312 111983.46875 100
4249
4250 RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:1 | adduct:NA
4251 MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482
4252 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066
4253 XCMS groupid (grpid): 705
4254 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
4255 PK$NUM_PEAK: 10
4256 PK$PEAK: m/z int. rel.int.
4257 132.101959228516 26250.365234375 82.02
4258 147.764419555664 3555.626953125 11.11
4259 173.128616333008 14910.4609375 46.59
4260 219.134216308594 19101.32421875 59.68
4261 237.121032714844 7274.22998046875 22.73
4262 241.079193115234 6411.599609375 20.03
4263 272.117065429688 3352.75439453125 10.48
4264 338.132080078125 19161.25 59.87
4265 434.605041503906 3691.54809570312 11.53
4266 437.200073242188 32005.328125 100
4267
4268 RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:2 | adduct:NA
4269 MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482
4270 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066
4271 XCMS groupid (grpid): 705
4272 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
4273 PK$NUM_PEAK: 17
4274 PK$PEAK: m/z int. rel.int.
4275 101.581962585449 3264.87109375 10.21
4276 116.071166992188 3482.65063476562 10.89
4277 132.102020263672 19473.271484375 60.91
4278 140.506622314453 3661.59790039062 11.45
4279 166.32194519043 3513.9169921875 10.99
4280 173.128753662109 15184.3408203125 47.5
4281 190.630355834961 3462.4130859375 10.83
4282 219.134170532227 18775.388671875 58.73
4283 223.021774291992 3237.18212890625 10.13
4284 237.121124267578 13793.3681640625 43.15
4285 241.079345703125 14506.5341796875 45.38
4286 272.986541748047 3474.1796875 10.87
4287 298.806793212891 3269.32861328125 10.23
4288 319.409149169922 3631.1552734375 11.36
4289 328.813140869141 3904.8525390625 12.21
4290 338.132141113281 23234.115234375 72.68
4291 437.202575683594 31969.298828125 100
4292
4293 RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:1 | adduct:NA
4294 MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994
4295 AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446
4296 XCMS groupid (grpid): 739
4297 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
4298 PK$NUM_PEAK: 4
4299 PK$PEAK: m/z int. rel.int.
4300 173.128677368164 4687.68310546875 10.24
4301 242.185913085938 4649.87841796875 10.16
4302 431.172515869141 3883.38818359375 8.48
4303 452.188873291016 45768.69140625 100
4304
4305 RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:2 | adduct:NA
4306 MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994
4307 AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446
4308 XCMS groupid (grpid): 739
4309 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
4310 PK$NUM_PEAK: 7
4311 PK$PEAK: m/z int. rel.int.
4312 102.97029876709 3784.47021484375 9.16
4313 104.049896240234 3122.90185546875 7.56
4314 116.335182189941 3076.12817382812 7.45
4315 116.576026916504 2942.82885742188 7.12
4316 173.128372192383 19179.625 46.43
4317 183.460662841797 3233.1337890625 7.83
4318 452.1904296875 41310.8359375 100
4319
4320 RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:1 | adduct:NA
4321 MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101
4322 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
4323 XCMS groupid (grpid): 757
4324 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
4325 PK$NUM_PEAK: 6
4326 PK$PEAK: m/z int. rel.int.
4327 112.037246704102 77182.6015625 4.57
4328 150.591278076172 5008.4482421875 0.3
4329 153.052520751953 54224.6796875 3.21
4330 194.079025268555 6284.025390625 0.37
4331 224.089447021484 78458.5234375 4.65
4332 242.099761962891 1689058.875 100
4333
4334 RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:2 | adduct:NA
4335 MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101
4336 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
4337 XCMS groupid (grpid): 757
4338 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
4339 PK$NUM_PEAK: 9
4340 PK$PEAK: m/z int. rel.int.
4341 108.938446044922 3487.57153320312 0.29
4342 110.10814666748 3973.40063476562 0.33
4343 112.037155151367 50994.21484375 4.27
4344 143.304336547852 4037.703125 0.34
4345 153.052108764648 29027.23828125 2.43
4346 194.078918457031 4671.78271484375 0.39
4347 224.089462280273 48872.16015625 4.09
4348 242.09977722168 1194436.5 100
4349 483.839416503906 4609.6552734375 0.39
4350
4351 RECORD_TITLE: MZ:462.2212 | RT:57.7 | grpid:759 | file:2 | adduct:NA
4352 MS$FOCUSED_ION: PRECURSOR_M/Z 462.22122959389
4353 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356
4354 XCMS groupid (grpid): 759
4355 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
4356 PK$NUM_PEAK: 33
4357 PK$PEAK: m/z int. rel.int.
4358 102.055290222168 25408.091796875 7.69
4359 114.073616027832 4833.80419921875 1.46
4360 115.087074279785 4629.81689453125 1.4
4361 116.070701599121 7154.1357421875 2.16
4362 118.086708068848 16256.9169921875 4.92
4363 120.065902709961 45274.0078125 13.7
4364 127.086898803711 6351.52294921875 1.92
4365 129.102325439453 330451.9375 100
4366 130.050109863281 20902.541015625 6.33
4367 139.086563110352 4282.58251953125 1.3
4368 141.065887451172 19794.552734375 5.99
4369 143.081634521484 4180.470703125 1.27
4370 145.060836791992 12183.693359375 3.69
4371 155.082183837891 6239.6240234375 1.89
4372 155.117782592773 16064.8671875 4.86
4373 157.097106933594 126526.3125 38.29
4374 159.076431274414 88771.7109375 26.86
4375 169.824691772461 3394.9814453125 1.03
4376 173.09196472168 47060.4453125 14.24
4377 175.107482910156 14841.31640625 4.49
4378 183.076766967773 6105.44970703125 1.85
4379 183.113021850586 14382.08203125 4.35
4380 187.071426391602 43003.76171875 13.01
4381 187.107849121094 41273.53125 12.49
4382 191.102890014648 6334.61572265625 1.92
4383 215.102142333984 27825.716796875 8.42
4384 252.097564697266 4154.2255859375 1.26
4385 262.139984130859 4305.97509765625 1.3
4386 270.107604980469 18771.7109375 5.68
4387 272.124145507812 107939.2109375 32.66
4388 274.102722167969 5811.99951171875 1.76
4389 288.119079589844 46286.41015625 14.01
4390 359.028900146484 14643.9267578125 4.43
4391
4392 RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:1 | adduct:NA
4393 MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819
4394 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
4395 XCMS groupid (grpid): 787
4396 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
4397 PK$NUM_PEAK: 25
4398 PK$PEAK: m/z int. rel.int.
4399 102.055404663086 20465.25 11.34
4400 102.06177520752 3275.78784179688 1.82
4401 103.278198242188 3364.96044921875 1.86
4402 112.885681152344 3330.005859375 1.85
4403 116.070892333984 18159.37890625 10.06
4404 126.054763793945 43490.20703125 24.1
4405 127.058601379395 15861.7431640625 8.79
4406 130.049987792969 19434.638671875 10.77
4407 131.052932739258 3582.9775390625 1.99
4408 138.054931640625 180482.1875 100
4409 139.058502197266 99697.390625 55.24
4410 144.065490722656 49917.9921875 27.66
4411 145.068832397461 21013.943359375 11.64
4412 148.06037902832 60128.3203125 33.32
4413 149.063781738281 16193.435546875 8.97
4414 164.992126464844 3413.22827148438 1.89
4415 168.065734863281 34263.20703125 18.98
4416 169.069137573242 19527.5078125 10.82
4417 186.076034545898 28047.16015625 15.54
4418 187.079391479492 15926.552734375 8.82
4419 218.489898681641 3360.4560546875 1.86
4420 276.075775146484 5057.33740234375 2.8
4421 292.791442871094 3937.0400390625 2.18
4422 302.142669677734 24162.619140625 13.39
4423 396.660095214844 3955.03051757812 2.19
4424
4425 RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:2 | adduct:NA
4426 MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819
4427 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
4428 XCMS groupid (grpid): 787
4429 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
4430 PK$NUM_PEAK: 27
4431 PK$PEAK: m/z int. rel.int.
4432 102.055328369141 21638.3720703125 9.68
4433 103.568260192871 3338.787109375 1.49
4434 109.02855682373 5442.65234375 2.43
4435 116.070835113525 21049.765625 9.41
4436 117.074157714844 4382.4052734375 1.96
4437 126.055213928223 41902.8525390625 18.74
4438 127.058479309082 14950.4484863281 6.69
4439 130.050033569336 14948.8615722656 6.69
4440 138.054969787598 223585.640625 100
4441 139.058395385742 101133.3359375 45.23
4442 144.065582275391 54659.2109375 24.45
4443 145.068962097168 24206.9794921875 10.83
4444 148.060363769531 70912.591796875 31.72
4445 149.06404876709 22971.0654296875 10.27
4446 168.065612792969 34680.978515625 15.51
4447 169.069068908691 26441.759765625 11.83
4448 186.076217651367 28306.1328125 12.66
4449 187.079689025879 22004.34375 9.84
4450 199.405822753906 3979.18115234375 1.78
4451 241.122634887695 3873.60595703125 1.73
4452 259.666381835938 4058.85961914062 1.82
4453 267.132629394531 3835.806640625 1.72
4454 276.075805664062 5290.05908203125 2.37
4455 301.13948059082 13626.3889160156 6.09
4456 302.141830444336 26676.0341796875 11.93
4457 360.640808105469 4196.35400390625 1.88
4458 480.125091552734 3905.12133789062 1.75
4459
4460 RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:1 | adduct:NA
4461 MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989
4462 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
4463 XCMS groupid (grpid): 812
4464 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
4465 PK$NUM_PEAK: 6
4466 PK$PEAK: m/z int. rel.int.
4467 103.690208435059 5716.66162109375 0.05
4468 112.050834655762 10987300 100
4469 174.621200561523 5244.80419921875 0.05
4470 200.266555786133 5990.37744140625 0.05
4471 244.092468261719 104115.34375 0.95
4472 448.8837890625 6051.86181640625 0.06
4473
4474 RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:2 | adduct:NA
4475 MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989
4476 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
4477 XCMS groupid (grpid): 812
4478 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
4479 PK$NUM_PEAK: 3
4480 PK$PEAK: m/z int. rel.int.
4481 112.050857543945 12582074 100
4482 244.092895507812 124155.421875 0.99
4483 294.906677246094 6473.75732421875 0.05
4484
4485 RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:1 | adduct:NA
4486 MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669
4487 AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528
4488 XCMS groupid (grpid): 830
4489 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
4490 PK$NUM_PEAK: 31
4491 PK$PEAK: m/z int. rel.int.
4492 102.055335998535 154721.296875 15
4493 102.392883300781 3496.21337890625 0.34
4494 108.04434967041 4591.63720703125 0.45
4495 109.028770446777 37006.1171875 3.59
4496 112.050483703613 5202.08544921875 0.5
4497 114.055534362793 7487.91796875 0.73
4498 116.070945739746 152841.71875 14.82
4499 126.055137634277 384054.9375 37.24
4500 127.038932800293 16765.65234375 1.63
4501 130.049896240234 134547.890625 13.05
4502 131.064346313477 4367.2939453125 0.42
4503 133.538024902344 3557.1923828125 0.34
4504 134.355972290039 4310.93603515625 0.42
4505 138.054977416992 1031208.0625 100
4506 140.379119873047 4150.32763671875 0.4
4507 144.054061889648 6955.7412109375 0.67
4508 144.065582275391 279825.71875 27.14
4509 148.060394287109 517862.25 50.22
4510 168.051147460938 6748.05224609375 0.65
4511 168.065536499023 166781.046875 16.17
4512 186.076080322266 123645.5625 11.99
4513 219.097274780273 9423.3818359375 0.91
4514 230.102645874023 6362.16259765625 0.62
4515 258.096160888672 9424.5302734375 0.91
4516 285.323272705078 4496.87939453125 0.44
4517 291.116821289062 6737.97021484375 0.65
4518 301.107269287109 5462.4970703125 0.53
4519 301.138977050781 93043.8828125 9.02
4520 319.864624023438 4290.947265625 0.42
4521 329.134429931641 7357.294921875 0.71
4522 426.685913085938 4104.65283203125 0.4
4523
4524 RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:2 | adduct:NA
4525 MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669
4526 AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528
4527 XCMS groupid (grpid): 830
4528 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
4529 PK$NUM_PEAK: 29
4530 PK$PEAK: m/z int. rel.int.
4531 101.02392578125 4665.49853515625 0.46
4532 102.05541229248 139830.640625 13.9
4533 108.044906616211 7338.142578125 0.73
4534 109.028587341309 34949.8125 3.47
4535 110.060516357422 4515.4990234375 0.45
4536 114.055053710938 8607.400390625 0.86
4537 116.070930480957 143212.125 14.24
4538 126.055122375488 382392.125 38.01
4539 127.039169311523 22511.798828125 2.24
4540 130.049911499023 114702.28125 11.4
4541 136.169921875 4170.79638671875 0.41
4542 138.054992675781 1006045.75 100
4543 144.065567016602 271017.65625 26.94
4544 148.060394287109 530132.8125 52.69
4545 150.054046630859 3918.6318359375 0.39
4546 168.065612792969 182116.0625 18.1
4547 186.076141357422 123048.53125 12.23
4548 197.289779663086 4408.47607421875 0.44
4549 219.09797668457 7606.20068359375 0.76
4550 230.102798461914 9371.7431640625 0.93
4551 239.558517456055 4159.935546875 0.41
4552 258.096801757812 15609.2587890625 1.55
4553 291.118927001953 8675.626953125 0.86
4554 301.139556884766 84987.3046875 8.45
4555 302.220367431641 3734.84155273438 0.37
4556 329.133361816406 18578.4765625 1.85
4557 332.25048828125 4750.3056640625 0.47
4558 342.581665039062 3982.03881835938 0.4
4559 376.824645996094 3809.353515625 0.38
4560
4561 RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:1 | adduct:NA
4562 MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313
4563 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
4564 XCMS groupid (grpid): 840
4565 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
4566 PK$NUM_PEAK: 27
4567 PK$PEAK: m/z int. rel.int.
4568 110.071174621582 19027.2734375 1.64
4569 113.020904541016 9368.123046875 0.81
4570 126.054611206055 5812.5556640625 0.5
4571 127.031745910645 4190.18701171875 0.36
4572 136.075302124023 22934.310546875 1.98
4573 137.078796386719 9176.759765625 0.79
4574 138.054428100586 23509.2890625 2.03
4575 148.036193847656 6227.35693359375 0.54
4576 170.04133605957 5330.70458984375 0.46
4577 186.075622558594 4476.88330078125 0.39
4578 208.057647705078 61292.54296875 5.3
4579 210.997604370117 4414.2978515625 0.38
4580 214.955703735352 4026.87036132812 0.35
4581 226.068435668945 138242.484375 11.95
4582 236.147445678711 7551.0751953125 0.65
4583 241.538787841797 4289.0048828125 0.37
4584 279.094696044922 23287.87890625 2.01
4585 297.103424072266 4021.5634765625 0.35
4586 298.089477539062 604584.8125 52.24
4587 313.098754882812 4193.3427734375 0.36
4588 323.121063232422 447545.03125 38.67
4589 351.115936279297 177400.859375 15.33
4590 368.141418457031 7687.5947265625 0.66
4591 369.126556396484 840579.1875 72.63
4592 452.164520263672 46214.9140625 3.99
4593 480.158355712891 21752.802734375 1.88
4594 498.169158935547 1157278.375 100
4595
4596 RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:2 | adduct:NA
4597 MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313
4598 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
4599 XCMS groupid (grpid): 840
4600 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
4601 PK$NUM_PEAK: 33
4602 PK$PEAK: m/z int. rel.int.
4603 101.778099060059 3795.03295898438 0.41
4604 106.049766540527 6611.89404296875 0.71
4605 109.610725402832 3484.1552734375 0.37
4606 110.071022033691 19734.185546875 2.12
4607 113.020729064941 9306.251953125 1
4608 136.075790405273 30731.45703125 3.3
4609 138.054565429688 21605.92578125 2.32
4610 159.81298828125 3442.19995117188 0.37
4611 167.347625732422 4180.2548828125 0.45
4612 180.837631225586 3948.50952148438 0.42
4613 184.057907104492 8015.86474609375 0.86
4614 188.469665527344 3955.94091796875 0.42
4615 195.686859130859 3936.31909179688 0.42
4616 200.988327026367 3759.4541015625 0.4
4617 208.058547973633 55579.5703125 5.97
4618 226.046966552734 7511.52294921875 0.81
4619 226.068435668945 155661.140625 16.71
4620 236.14729309082 4748.50634765625 0.51
4621 244.78190612793 4454.5654296875 0.48
4622 276.721008300781 3612.77392578125 0.39
4623 279.094757080078 26303.89453125 2.82
4624 296.157531738281 4649.9521484375 0.5
4625 298.089416503906 625621.25 67.16
4626 308.5830078125 4018.92358398438 0.43
4627 311.841857910156 3540.38208007812 0.38
4628 323.121215820312 485592.5 52.13
4629 351.116119384766 216191.140625 23.21
4630 368.143646240234 8117.44580078125 0.87
4631 369.124267578125 5257.81591796875 0.56
4632 369.126617431641 931572.6875 100
4633 452.164489746094 61435.125 6.59
4634 480.157287597656 16194.7509765625 1.74
4635 498.169326782227 640386.810058594 68.74
4636
4637 RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:1 | adduct:NA
4638 MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464
4639 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086
4640 XCMS groupid (grpid): 843
4641 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
4642 PK$NUM_PEAK: 8
4643 PK$PEAK: m/z int. rel.int.
4644 118.086380004883 7052.74462890625 0.36
4645 119.035583496094 4770.26611328125 0.24
4646 137.045806884766 1959734 100
4647 143.80290222168 3752.88916015625 0.19
4648 185.164245605469 6015.66552734375 0.31
4649 188.177719116211 3627.47534179688 0.19
4650 231.17024230957 75057.1484375 3.83
4651 473.909973144531 4030.2705078125 0.21
4652
4653 RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:2 | adduct:NA
4654 MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464
4655 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086
4656 XCMS groupid (grpid): 843
4657 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_intra' msPurity version:1.12.0
4658 PK$NUM_PEAK: 4
4659 PK$PEAK: m/z int. rel.int.
4660 110.034912109375 5403.05908203125 0.28
4661 118.08659362793 4443.796875 0.23
4662 137.045791625977 1921419.375 100
4663 231.170379638672 79803.1953125 4.15
4664