Mercurial > repos > computational-metabolomics > mspurity_dimspredictpuritysingle

comparison test-data/createMSP_output_av_inter.msp @ 0:e96082a25ff0 draft

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"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
author computational-metabolomics
date Wed, 27 Nov 2019 13:42:05 -0500
parents
children
comparison
equal deleted inserted replaced
-1:000000000000 0:e96082a25ff0
1 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:NA
2 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484
3 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903
4 XCMS groupid (grpid): 12
5 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
6 PK$NUM_PEAK: 2
7 PK$PEAK: m/z int. rel.int.
8 112.050884246826 502873.46875 100
9 126.53768157959 2499.31469726562 0.5
10
11 RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:NA | adduct:NA
12 MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282
13 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
14 XCMS groupid (grpid): 14
15 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
16 PK$NUM_PEAK: 2
17 PK$PEAK: m/z int. rel.int.
18 112.999992370605 67035.0703125 0.63
19 113.03479385376 10613844.25 100
20
21 RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:NA | adduct:NA
22 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099
23 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
24 XCMS groupid (grpid): 17
25 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
26 PK$NUM_PEAK: 3
27 PK$PEAK: m/z int. rel.int.
28 116.016647338867 4672.2880859375 2.97
29 116.070896148682 157547.453125 100
30 116.107257843018 6525.58282470703 4.14
31
32 RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:NA | adduct:NA
33 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179
34 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172
35 XCMS groupid (grpid): 41
36 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
37 PK$NUM_PEAK: 1
38 PK$PEAK: m/z int. rel.int.
39 132.102035522461 338114.46875 100
40
41 RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:NA | adduct:NA
42 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527
43 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
44 XCMS groupid (grpid): 47
45 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
46 PK$NUM_PEAK: 17
47 PK$PEAK: m/z int. rel.int.
48 104.860054016113 30638.400390625 0.26
49 109.06566619873 2550.77392578125 0.02
50 110.028198242188 67928.296875 0.58
51 110.035272598267 511818.559082031 4.38
52 110.559509277344 33952.66015625 0.29
53 112.050750732422 24920.3304443359 0.21
54 119.020355224609 16488.48828125 0.14
55 119.035472869873 376451.501953125 3.22
56 127.993309020996 1960.09631347656 0.02
57 128.04508972168 18434.0234375 0.16
58 128.045852661133 75962.28125 0.65
59 136.124038696289 2269.25805664062 0.02
60 137.045829772949 11689172.5 100
61 138.029312133789 2125.6455078125 0.02
62 138.030548095703 43127.65234375 0.37
63 154.112442016602 2006.76232910156 0.02
64 159.283874511719 2343.61376953125 0.02
65
66 RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:NA | adduct:NA
67 MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982
68 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758
69 XCMS groupid (grpid): 48
70 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
71 PK$NUM_PEAK: 3
72 PK$PEAK: m/z int. rel.int.
73 110.060352325439 34625.283203125 7.61
74 110.072189331055 8668.18530273438 1.9
75 138.054901123047 455046.234375 100
76
77 RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:NA | adduct:NA
78 MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006
79 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946
80 XCMS groupid (grpid): 49
81 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
82 PK$NUM_PEAK: 8
83 PK$PEAK: m/z int. rel.int.
84 110.035133361816 4197.11962890625 0.87
85 111.032066345215 3606.22302246094 0.75
86 111.038753509521 22056.884765625 4.56
87 120.031585693359 3442.69409179688 0.71
88 120.038921356201 14920.083984375 3.08
89 131.267166137695 2650.74243164062 0.55
90 137.396865844727 3584.59228515625 0.74
91 138.050010681152 483746.53125 100
92
93 RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:NA | adduct:NA
94 MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286
95 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
96 XCMS groupid (grpid): 51
97 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
98 PK$NUM_PEAK: 4
99 PK$PEAK: m/z int. rel.int.
100 108.959754943848 2408.8056640625 0.05
101 114.089179992676 568595.515625 10.75
102 140.06812286377 5286829.375 100
103 143.032638549805 2735.88037109375 0.05
104
105 RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:NA | adduct:NA
106 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245
107 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
108 XCMS groupid (grpid): 62
109 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
110 PK$NUM_PEAK: 19
111 PK$PEAK: m/z int. rel.int.
112 100.021862030029 18680.7416992188 0.38
113 101.070411682129 2306.69653320312 0.05
114 102.055847167969 2466.92114257812 0.05
115 108.055778503418 11361.3504638672 0.23
116 112.465751647949 20960.951171875 0.42
117 114.566963195801 2266.10009765625 0.05
118 115.129852294922 2413.13818359375 0.05
119 118.065389633179 17228.7104492188 0.35
120 125.844314575195 2225.98388671875 0.04
121 128.070281982422 32862.80078125 0.66
122 128.070991516113 7382.12426757812 0.15
123 130.04967880249 12921.7691040039 0.26
124 130.086532592773 3415.60205078125 0.07
125 144.766357421875 23252.271484375 0.47
126 146.028373718262 7016.0517578125 0.14
127 146.059921264648 10817.2392578125 0.22
128 146.117538452148 4981335.953125 100
129 147.075866699219 2905.49487304688 0.06
130 150.785629272461 2500.5302734375 0.05
131
132 RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:NA | adduct:NA
133 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061
134 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
135 XCMS groupid (grpid): 63
136 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
137 PK$NUM_PEAK: 24
138 PK$PEAK: m/z int. rel.int.
139 101.071350097656 3517.31768798828 0.11
140 102.047164916992 3041.80541992188 0.09
141 102.055267333984 4384.31787109375 0.13
142 103.048835754395 5009.00244140625 0.15
143 103.054626464844 208935.12890625 6.39
144 112.236755371094 2519.7568359375 0.08
145 119.049339294434 3269072.0625 100
146 120.011459350586 3004.84851074219 0.09
147 123.77320098877 3188.40380859375 0.1
148 124.979553222656 2343.61987304688 0.07
149 126.545722961426 2381.10522460938 0.07
150 129.07007598877 3479.66351318359 0.11
151 129.10237121582 3090.92822265625 0.09
152 130.05001449585 67457.0048828125 2.06
153 130.076995849609 5364.62841796875 0.16
154 130.086269378662 95221.994140625 2.91
155 131.550384521484 3396.27563476562 0.1
156 136.545654296875 2581.0390625 0.08
157 147.043979644775 923498.71875 28.25
158 147.079299926758 12881.609375 0.39
159 147.080383300781 14796.041015625 0.45
160 147.112648010254 9715.71276855469 0.3
161 152.669158935547 2885.892578125 0.09
162 160.075782775879 5639.66687011719 0.17
163
164 RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:NA | adduct:NA
165 MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669
166 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
167 XCMS groupid (grpid): 66
168 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
169 PK$NUM_PEAK: 19
170 PK$PEAK: m/z int. rel.int.
171 102.001239776611 494904.296875 28.13
172 102.037693023682 32286.736328125 1.84
173 102.055305480957 25863.833984375 1.47
174 102.902954101562 2297.19018554688 0.13
175 103.082748413086 2655.95483398438 0.15
176 120.011615753174 1759045.5 100
177 122.01634979248 2559.43994140625 0.15
178 130.050086975098 16121.740234375 0.92
179 130.086097717285 5192.6826171875 0.3
180 131.052658081055 3329.10791015625 0.19
181 131.053466796875 4939.97802734375 0.28
182 131.089218139648 4804.13818359375 0.27
183 131.089935302734 3828.04296875 0.22
184 133.019264221191 32773.8134765625 1.86
185 134.02668762207 3603.13940429688 0.2
186 134.027465820312 5199.03125 0.3
187 148.042625427246 1528721.5625 86.91
188 157.48600769043 2885.98486328125 0.16
189 160.701766967773 2493.13793945312 0.14
190
191 RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:NA | adduct:NA
192 MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704
193 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956
194 XCMS groupid (grpid): 67
195 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
196 PK$NUM_PEAK: 25
197 PK$PEAK: m/z int. rel.int.
198 104.016593933105 35712.279296875 1.48
199 109.031856536865 23852.3662109375 0.99
200 110.097152709961 2624.76928710938 0.11
201 111.011154174805 2415346 100
202 112.343109130859 2894.3193359375 0.12
203 113.01549911499 5338.9716796875 0.22
204 115.005714416504 3792.97241210938 0.16
205 116.986122131348 54931.22265625 2.27
206 120.011371612549 254724.15625 10.55
207 121.015331268311 3790.49938964844 0.16
208 121.028656005859 78045.68359375 3.23
209 121.038391113281 5323.67114257812 0.22
210 121.065780639648 3160.08813476562 0.13
211 125.026542663574 18349.87890625 0.76
212 129.021514892578 76939.79296875 3.19
213 131.049354553223 7661.98791503906 0.32
214 132.047546386719 5366.337890625 0.22
215 134.026878356934 154087.6953125 6.38
216 134.996475219727 54266.62109375 2.25
217 136.622482299805 2669.64990234375 0.11
218 140.001815795898 5908.6142578125 0.24
219 149.026321411133 1661629.9375 68.79
220 152.037406921387 23825.5322265625 0.99
221 153.007194519043 11686.4731445312 0.48
222 158.012702941895 18203.15625 0.75
223
224 RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:NA | adduct:NA
225 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588
226 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
227 XCMS groupid (grpid): 68
228 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
229 PK$NUM_PEAK: 26
230 PK$PEAK: m/z int. rel.int.
231 101.579109191895 20766.212890625 0.27
232 102.05541229248 2220236.12402344 29.19
233 103.99649810791 3555.7119140625 0.05
234 103.997314453125 2148.16162109375 0.03
235 104.053255081177 7605108.34375 100
236 105.000953674316 163845.359375 2.15
237 105.037208557129 269623.984375 3.55
238 106.336433410645 2694.6591796875 0.04
239 115.794555664062 2042.23522949219 0.03
240 117.98902130127 2109.99584960938 0.03
241 122.007400512695 14145.4965820312 0.19
242 122.059936523438 4208.95556640625 0.06
243 124.446136474609 1894.35131835938 0.02
244 133.03186416626 5109359 67.18
245 137.41633605957 30549.828125 0.4
246 143.242492675781 2529.74877929688 0.03
247 150.027221679688 17690.6416015625 0.23
248 150.03832244873 33152.48828125 0.44
249 150.058116912842 925014.542236328 12.16
250 150.090744018555 4340.6669921875 0.06
251 150.09162902832 3476.15454101562 0.05
252 150.112060546875 5071.3125 0.07
253 150.112930297852 3834.1953125 0.05
254 150.127395629883 4024.62670898438 0.05
255 150.128646850586 2830.20849609375 0.04
256 155.097625732422 22783.2734375 0.3
257
258 RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:NA | adduct:NA
259 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011
260 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
261 XCMS groupid (grpid): 72
262 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
263 PK$NUM_PEAK: 32
264 PK$PEAK: m/z int. rel.int.
265 100.120269775391 2219.037109375 0.07
266 107.08572769165 9638.64379882812 0.29
267 108.01940536499 11101.5715332031 0.33
268 108.443885803223 2329.408203125 0.07
269 109.10099029541 3362.6435546875 0.1
270 110.03524017334 1040448.5625 30.96
271 111.044418334961 11947.40625 0.36
272 111.080368041992 2874.97290039062 0.09
273 113.00806427002 19917.9453125 0.59
274 114.882606506348 2383.2900390625 0.07
275 115.012451171875 20400.2109375 0.61
276 116.986112594604 7131.04992675781 0.21
277 121.812217712402 11519.919921875 0.34
278 125.060371398926 3947.40478515625 0.12
279 125.071716308594 3712.6376953125 0.11
280 128.045635223389 210977.275390625 6.28
281 134.996379852295 8052.63696289062 0.24
282 135.030235290527 26238.5684204102 0.78
283 135.080642700195 3373.82641601562 0.1
284 135.117233276367 3593.927734375 0.11
285 135.805206298828 11823.5634765625 0.35
286 136.014175415039 1276133.3359375 37.97
287 137.058334350586 2331.7724609375 0.07
288 140.413299560547 2165.29467773438 0.06
289 146.555084228516 2194.45166015625 0.07
290 148.740234375 2312.7158203125 0.07
291 153.040702819824 3360667.8125 100
292 153.090744018555 15144.04296875 0.45
293 153.127330780029 12183.8775634766 0.36
294 154.02466583252 1512312.21875 45
295 158.011642456055 3504.88745117188 0.1
296 168.04069519043 26535.353515625 0.79
297
298 RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:NA | adduct:NA
299 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314
300 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548
301 XCMS groupid (grpid): 75
302 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
303 PK$NUM_PEAK: 9
304 PK$PEAK: m/z int. rel.int.
305 110.071624755859 233266.3125 49.12
306 111.068424224854 75318.78125 15.86
307 111.074996948242 474849.578125 100
308 121.10139465332 2579.52172851562 0.54
309 130.062957763672 212641.395141602 44.78
310 139.086585998535 11337.1794433594 2.39
311 139.111877441406 3248.52099609375 0.68
312 157.080718994141 80493.08203125 16.95
313 157.097686767578 8786.46240234375 1.85
314
315 RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:NA | adduct:NA
316 MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484
317 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
318 XCMS groupid (grpid): 77
319 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
320 PK$NUM_PEAK: 16
321 PK$PEAK: m/z int. rel.int.
322 102.091789245605 36397.75 12.2
323 107.244758605957 2121.91967773438 0.71
324 110.071487426758 4605.98937988281 1.54
325 112.079177856445 4014.5673828125 1.35
326 112.087253570557 135874.2734375 45.55
327 113.071388244629 4898.7001953125 1.64
328 115.08674621582 2881.50634765625 0.97
329 116.070934295654 40194.537109375 13.47
330 131.929992675781 2230.50756835938 0.75
331 141.065773010254 8455.18334960938 2.83
332 154.506774902344 2119.57861328125 0.71
333 158.092407226562 298314.3125 100
334 158.153930664062 75786.8203125 25.41
335 158.583435058594 2426.4375 0.81
336 159.07698059082 3112.70642089844 1.04
337 159.090621948242 2369.67138671875 0.79
338
339 RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:NA | adduct:NA
340 MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987
341 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702
342 XCMS groupid (grpid): 88
343 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
344 PK$NUM_PEAK: 4
345 PK$PEAK: m/z int. rel.int.
346 113.554153442383 2184.888671875 0.2
347 140.266235351562 2726.23486328125 0.25
348 164.930236816406 1078114.4375 100
349 165.09033203125 2780.28442382812 0.26
350
351 RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:NA | adduct:NA
352 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227
353 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
354 XCMS groupid (grpid): 89
355 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
356 PK$NUM_PEAK: 26
357 PK$PEAK: m/z int. rel.int.
358 100.539291381836 3935.75927734375 0.06
359 103.047622680664 7486.65576171875 0.11
360 103.054666519165 271154.845703125 4.11
361 105.04483795166 33739.1015625 0.51
362 107.049537658691 8096.30053710938 0.12
363 109.065114974976 204048.1640625 3.09
364 110.195671081543 2245.8408203125 0.03
365 112.572219848633 2393.64599609375 0.04
366 118.064872741699 5888.3603515625 0.09
367 119.049356460571 3022723.1640625 45.78
368 119.961051940918 2566.78955078125 0.04
369 120.056350708008 3493.94995117188 0.05
370 120.057350158691 6141.52197265625 0.09
371 120.808494567871 3175.38256835938 0.05
372 121.065013885498 158455.069091797 2.4
373 123.044193267822 6602083.125 100
374 135.623550415039 2902.09716796875 0.04
375 137.049652099609 5130.408203125 0.08
376 137.059581756592 146661.445068359 2.22
377 137.070190429688 8523.322265625 0.13
378 137.0966796875 2327.9169921875 0.04
379 147.043960571289 1275341.73632812 19.32
380 160.074890136719 7089.93896484375 0.11
381 164.0703125 23256.6977539062 0.35
382 165.05456161499 358915.645507812 5.44
383 165.091033935547 3725.4970703125 0.06
384
385 RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:NA | adduct:NA
386 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268
387 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
388 XCMS groupid (grpid): 97
389 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
390 PK$NUM_PEAK: 10
391 PK$PEAK: m/z int. rel.int.
392 107.060688018799 14660.7255859375 0.26
393 109.076358795166 926656.0625 16.67
394 124.087062835693 5558419.25 100
395 125.071048736572 100587.65625 1.81
396 126.102569580078 26511.75390625 0.48
397 152.082084655762 6166.54272460938 0.11
398 153.064628601074 7258.8037109375 0.13
399 153.065475463867 16002.173828125 0.29
400 153.075119018555 9385.91162109375 0.17
401 170.09236907959 1250927.875 22.51
402
403 RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:NA | adduct:NA
404 MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919
405 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
406 XCMS groupid (grpid): 106
407 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
408 PK$NUM_PEAK: 11
409 PK$PEAK: m/z int. rel.int.
410 105.042713165283 16808.7358398438 1.11
411 119.994201660156 3506.71118164062 0.23
412 132.053298950195 6451.77587890625 0.43
413 133.037307739258 324738.65625 21.5
414 134.069061279297 18188.61328125 1.2
415 139.946014404297 3551.38818359375 0.24
416 160.047637939453 14908.2802734375 0.99
417 160.048583984375 23262.9453125 1.54
418 161.032402038574 5563.55102539062 0.37
419 178.058639526367 1510599.6875 100
420 182.990447998047 3695.43188476562 0.24
421
422 RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:NA | adduct:NA
423 MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609
424 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
425 XCMS groupid (grpid): 114
426 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
427 PK$NUM_PEAK: 12
428 PK$PEAK: m/z int. rel.int.
429 103.054681777954 113428.3828125 1.71
430 107.049457550049 85312.125 1.28
431 109.065076828003 87073.6279296875 1.31
432 118.065277099609 100104.348632812 1.51
433 119.049367904663 2614291.5625 39.36
434 121.06492805481 120164.5390625 1.81
435 123.044221878052 4717048.75 71.01
436 136.075645446777 6642431.25 100
437 137.059688568115 54420.5151367188 0.82
438 147.043956756592 1662636.09375 25.03
439 165.054576873779 3262966.6875 49.12
440 182.081039428711 306476.10546875 4.61
441
442 RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:NA | adduct:NA
443 MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215
444 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402
445 XCMS groupid (grpid): 127
446 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
447 PK$NUM_PEAK: 17
448 PK$PEAK: m/z int. rel.int.
449 115.086891174316 12369.7568359375 8.02
450 116.070854187012 90257.0703125 58.5
451 118.086570739746 154277.84765625 100
452 129.102462768555 14589.509765625 9.46
453 130.086441040039 16181.8889160156 10.49
454 133.097732543945 11934.60546875 7.74
455 143.117973327637 42723.603515625 27.69
456 144.113090515137 38923.36328125 25.23
457 158.09294128418 10558.861328125 6.84
458 172.108360290527 9562.09716796875 6.2
459 183.845306396484 3709.67822265625 2.4
460 189.122100830078 29789.7734375 19.31
461 189.123382568359 82376.6484375 53.39
462 189.135848999023 52375.484375 33.95
463 189.136917114258 98533.8515625 63.87
464 189.159866333008 3757.07299804688 2.44
465 207.453216552734 2729.31713867188 1.77
466
467 RECORD_TITLE: MZ:191.0419 | RT:41.7 | grpid:131 | file:NA | adduct:NA
468 MS$FOCUSED_ION: PRECURSOR_M/Z 191.041908724489
469 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646
470 XCMS groupid (grpid): 131
471 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
472 PK$NUM_PEAK: 11
473 PK$PEAK: m/z int. rel.int.
474 102.055397033691 6061.30029296875 0.19
475 111.853385925293 4386.8701171875 0.14
476 115.874839782715 4441.072265625 0.14
477 116.986557006836 4422.6650390625 0.14
478 120.003273010254 7490.83056640625 0.23
479 120.065788269043 36437.609375 1.13
480 130.024032592773 6415.89990234375 0.2
481 133.80451965332 5088.212890625 0.16
482 173.029708862305 610622 18.98
483 191.040267944336 3217774.75 100
484 191.076446533203 999525 31.06
485
486 RECORD_TITLE: MZ:192.07 | RT:121.8 | grpid:134 | file:NA | adduct:NA
487 MS$FOCUSED_ION: PRECURSOR_M/Z 192.070004316993
488 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812
489 XCMS groupid (grpid): 134
490 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
491 PK$NUM_PEAK: 9
492 PK$PEAK: m/z int. rel.int.
493 102.055397033691 3442.68041992188 4.92
494 104.053359985352 70038.1953125 100
495 133.031921386719 29066.0625 41.5
496 144.065444946289 54286.5 77.51
497 146.063888549805 4671.99365234375 6.67
498 150.05842590332 24492.08984375 34.97
499 171.473907470703 2700.43920898438 3.86
500 181.562118530273 2402.322265625 3.43
501 193.007995605469 2239.99389648438 3.2
502
503 RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:NA | adduct:NA
504 MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316
505 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672
506 XCMS groupid (grpid): 136
507 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
508 PK$NUM_PEAK: 7
509 PK$PEAK: m/z int. rel.int.
510 103.315864562988 2078.95581054688 57.1
511 125.504974365234 2372.77172851562 65.17
512 141.887588500977 2384.751953125 65.5
513 146.027267456055 2972.51196289062 81.64
514 158.080490112305 2836.72119140625 77.91
515 158.081451416016 3618.328125 99.38
516 194.03254699707 3640.81140136719 100
517
518 RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:NA | adduct:NA
519 MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676
520 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
521 XCMS groupid (grpid): 143
522 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
523 PK$NUM_PEAK: 16
524 PK$PEAK: m/z int. rel.int.
525 112.010238647461 2995.43188476562 0.14
526 117.042625427246 5699.3125 0.28
527 117.987670898438 69695.6328125 3.37
528 123.095741271973 2928.32397460938 0.14
529 127.032516479492 12711.5666503906 0.62
530 132.053337097168 38099.525390625 1.84
531 140.045013427734 2847.90087890625 0.14
532 140.994979858398 36973.73828125 1.79
533 142.598937988281 2839.74487304688 0.14
534 146.361755371094 2998.41796875 0.15
535 154.03507232666 12881.8227539062 0.62
536 155.018844604492 3944.63305664062 0.19
537 182.029487609863 5125.34423828125 0.25
538 183.013626098633 4026.23034667969 0.19
539 200.040573120117 2066456.25 100
540 207.421112060547 3210.24487304688 0.16
541
542 RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:NA | adduct:NA
543 MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186
544 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432
545 XCMS groupid (grpid): 150
546 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
547 PK$NUM_PEAK: 18
548 PK$PEAK: m/z int. rel.int.
549 116.071062088013 17376.2722167969 5.66
550 119.019195556641 2770.42236328125 0.9
551 125.07137298584 5385.11376953125 1.75
552 130.085556030273 6449.21875 2.1
553 132.101989746094 307195.5078125 100
554 138.387115478516 2774.31958007812 0.9
555 140.106964111328 22111.2734375 7.2
556 157.133731842041 32506.7156982422 10.58
557 158.128875732422 15111.2236328125 4.92
558 161.096382141113 8885.09887695312 2.89
559 170.445693969727 5899.7978515625 1.92
560 185.7109375 6658.5439453125 2.17
561 203.111068725586 10820.138671875 3.52
562 203.120208740234 7331.47412109375 2.39
563 203.138000488281 101691.2578125 33.1
564 203.139312744141 47779.91796875 15.55
565 203.152606964111 14545.0900268555 4.73
566 204.817932128906 6029.38134765625 1.96
567
568 RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:NA | adduct:NA
569 MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641
570 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382
571 XCMS groupid (grpid): 152
572 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
573 PK$NUM_PEAK: 26
574 PK$PEAK: m/z int. rel.int.
575 101.024070739746 2549.65844726562 0.09
576 103.039485931396 24553.8669433594 0.91
577 103.384941101074 28550.306640625 1.06
578 109.028610229492 9569.9111328125 0.35
579 110.023971557617 2709.85107421875 0.1
580 113.250282287598 26210.8046875 0.97
581 116.070835113525 52000.734375 1.92
582 117.074264526367 58102.080078125 2.15
583 124.08716583252 16795.25390625 0.62
584 125.880447387695 2691.83837890625 0.1
585 126.055076599121 70309.458984375 2.6
586 127.039108276367 3200.34375 0.12
587 129.07829284668 98631.4765625 3.65
588 138.054885864258 117277.533203125 4.34
589 144.065483093262 36720.7529296875 1.36
590 144.090408325195 25124.802734375 0.93
591 144.10181427002 386357.205078125 14.28
592 145.037979125977 4413.583984375 0.16
593 145.049507141113 1174786.94335938 43.44
594 145.060363769531 5262.61083984375 0.19
595 162.07600402832 4448.66784667969 0.16
596 168.065170288086 16167.7177734375 0.6
597 173.963897705078 26845.693359375 0.99
598 186.075775146484 5275.0185546875 0.2
599 186.56770324707 2513.05346679688 0.09
600 204.122978210449 2704658.19140625 100
601
602 RECORD_TITLE: MZ:207.016 | RT:41.8 | grpid:158 | file:NA | adduct:NA
603 MS$FOCUSED_ION: PRECURSOR_M/Z 207.015970241864
604 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645
605 XCMS groupid (grpid): 158
606 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
607 PK$NUM_PEAK: 19
608 PK$PEAK: m/z int. rel.int.
609 102.055213928223 14664.9248046875 10.68
610 104.992233276367 2625.12451171875 1.91
611 120.00316619873 3167.53002929688 2.31
612 120.065727233887 39810.953125 28.98
613 125.714157104492 2278.95581054688 1.66
614 125.770439147949 2413.32568359375 1.76
615 130.049896240234 9405.2138671875 6.85
616 145.133407592773 2169.822265625 1.58
617 146.981994628906 18833.076171875 13.71
618 147.985076904297 12737.52734375 9.27
619 149.018768310547 3681.16088867188 2.68
620 169.94026184082 2372.8515625 1.73
621 177.024551391602 9060.5927734375 6.6
622 189.087188720703 11364.271484375 8.27
623 207.014282226562 137352.125 100
624 207.034118652344 5699.5263671875 4.15
625 207.052230834961 15843.6455078125 11.54
626 207.098617553711 2919.48852539062 2.13
627 207.174377441406 3961.92211914062 2.88
628
629 RECORD_TITLE: MZ:214.0624 | RT:55.4 | grpid:172 | file:NA | adduct:NA
630 MS$FOCUSED_ION: PRECURSOR_M/Z 214.06240374159
631 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188
632 XCMS groupid (grpid): 172
633 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
634 PK$NUM_PEAK: 14
635 PK$PEAK: m/z int. rel.int.
636 100.022003173828 18210.814453125 0.48
637 112.021865844727 105520.359375 2.8
638 112.029098510742 4534.3564453125 0.12
639 127.032608032227 3771385.25 100
640 129.048873901367 9994.1298828125 0.26
641 137.094848632812 40517.13671875 1.07
642 139.032440185547 14027.0390625 0.37
643 141.000549316406 32761.166015625 0.87
644 141.048263549805 10484.16796875 0.28
645 158.02702331543 16497.7265625 0.44
646 170.074661254883 55442.0390625 1.47
647 197.064270019531 5371.8564453125 0.14
648 197.093124389648 3679.029296875 0.1
649 214.064468383789 307880.84375 8.16
650
651 RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:NA | adduct:NA
652 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909
653 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403
654 XCMS groupid (grpid): 180
655 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
656 PK$NUM_PEAK: 3
657 PK$PEAK: m/z int. rel.int.
658 129.054916381836 3304.31335449219 28.7
659 159.066215515137 3238.22875976562 28.13
660 218.138671875 11511.6791992188 100
661
662 RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:NA | adduct:NA
663 MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256
664 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
665 XCMS groupid (grpid): 182
666 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
667 PK$NUM_PEAK: 23
668 PK$PEAK: m/z int. rel.int.
669 105.063270568848 4203.001953125 0.19
670 110.096893310547 4522.54443359375 0.21
671 112.11270904541 5338.60205078125 0.24
672 116.986259460449 5649.759765625 0.26
673 117.065921783447 4423.58276367188 0.2
674 119.085418701172 4587.7412109375 0.21
675 121.101333618164 5698.80517578125 0.26
676 126.091411590576 18157.0063476562 0.83
677 128.10718536377 111406.86328125 5.09
678 132.101951599121 2189822.5 100
679 133.101219177246 5414.54345703125 0.25
680 155.117767333984 24587.1943359375 1.12
681 161.132385253906 6279.27978515625 0.29
682 172.096343994141 31113.580078125 1.42
683 172.097229003906 28655.04296875 1.31
684 173.12841796875 984785.375 44.97
685 180.904510498047 3674.49365234375 0.17
686 201.123176574707 136627.3984375 6.24
687 202.754135131836 3789.76586914062 0.17
688 203.142929077148 100537.1796875 4.59
689 219.133995056152 205882.671875 9.4
690 219.17414855957 312209.53125 14.26
691 222.249847412109 3721.74389648438 0.17
692
693 RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:NA | adduct:NA
694 MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597
695 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273
696 XCMS groupid (grpid): 199
697 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
698 PK$NUM_PEAK: 50
699 PK$PEAK: m/z int. rel.int.
700 109.063594818115 4099.17810058594 0.09
701 110.071586608887 4606571.125 100
702 111.055355072021 16824.1384277344 0.37
703 112.087244033813 31606.4399414062 0.69
704 114.961769104004 4038.513671875 0.09
705 116.062522888184 5434.8310546875 0.12
706 116.070899963379 108820.723754883 2.36
707 120.884796142578 3409.80908203125 0.07
708 122.071460723877 668040.0546875 14.5
709 124.08678817749 5013.32995605469 0.11
710 128.031921386719 62183.078125 1.35
711 134.071258544922 4929.89697265625 0.11
712 136.086967468262 36068.7158203125 0.78
713 138.06615447998 43180.4565429688 0.94
714 139.050079345703 7219.65087890625 0.16
715 139.05094909668 6357.27099609375 0.14
716 145.14469909668 3823.6279296875 0.08
717 146.07105255127 77607.84375 1.68
718 147.054962158203 5208.69189453125 0.11
719 148.086982727051 6629.76416015625 0.14
720 150.785430908203 5283.994140625 0.11
721 152.081787109375 224660.015625 4.88
722 153.128067016602 3270.22680664062 0.07
723 154.060882568359 5990.9248046875 0.13
724 156.076755523682 1901705.28125 41.28
725 159.049118041992 4586.6982421875 0.1
726 163.965179443359 4605.9501953125 0.1
727 164.081802368164 596054.265625 12.94
728 164.141479492188 5804.94580078125 0.13
729 166.061492919922 7163.70751953125 0.16
730 166.096435546875 3583.4150390625 0.08
731 166.09748840332 7788.17895507812 0.17
732 178.063537597656 5560.33203125 0.12
733 180.076679229736 171533.73828125 3.72
734 181.108413696289 421327.8359375 9.15
735 182.090789794922 6439.70166015625 0.14
736 182.092300415039 18926.6875 0.41
737 185.092224121094 28311.791015625 0.61
738 185.227569580078 5673.0751953125 0.12
739 192.076854705811 105337.634765625 2.29
740 198.087059020996 60026.3125 1.3
741 198.102767944336 5951.31640625 0.13
742 198.869476318359 3270.02294921875 0.07
743 209.103118896484 71219.1015625 1.55
744 209.104988098145 47095.048828125 1.02
745 210.0871925354 787180.640625 17.09
746 224.923370361328 3780.64306640625 0.08
747 227.097503662109 23334.078125 0.51
748 227.113609313965 227937.2578125 4.95
749 227.117202758789 127066.21484375 2.76
750
751 RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:NA | adduct:NA
752 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191
753 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505
754 XCMS groupid (grpid): 205
755 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
756 PK$NUM_PEAK: 12
757 PK$PEAK: m/z int. rel.int.
758 114.05523109436 66915.3701171875 5.81
759 114.091661453247 33961.0014648438 2.95
760 116.070810317993 22184.2001953125 1.93
761 118.086498260498 101098.829101562 8.78
762 124.075803756714 91827.01171875 7.98
763 126.091516494751 15682.7749023438 1.36
764 138.09118270874 16932.7791748047 1.47
765 142.086242675781 627497.8125 54.52
766 155.118011474609 11454.3654785156 1
767 170.080986022949 42620.857421875 3.7
768 183.112724304199 127935.296875 11.12
769 229.154579162598 1150887.0625 100
770
771 RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:NA | adduct:NA
772 MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093
773 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434
774 XCMS groupid (grpid): 206
775 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
776 PK$NUM_PEAK: 29
777 PK$PEAK: m/z int. rel.int.
778 100.23999786377 2375.47680664062 3.65
779 103.442092895508 2566.20703125 3.94
780 118.637107849121 2638.11669921875 4.05
781 133.330627441406 2652.22534179688 4.07
782 134.948608398438 2629.12426757812 4.04
783 139.023971557617 2837.33520507812 4.36
784 144.102348327637 9560.11743164062 14.68
785 154.53678894043 2769.9482421875 4.25
786 155.723358154297 2731.0634765625 4.19
787 157.907409667969 2933.0439453125 4.5
788 166.047752380371 12590.408203125 19.33
789 167.984619140625 2446.177734375 3.76
790 170.596984863281 2782.6201171875 4.27
791 170.705688476562 2597.7197265625 3.99
792 171.065044403076 50429.2275390625 77.43
793 175.505096435547 2865.88891601562 4.4
794 175.522003173828 2354.20971679688 3.61
795 184.334548950195 2978.513671875 4.57
796 198.879165649414 3006.13061523438 4.62
797 199.904586791992 2728.13745117188 4.19
798 204.917419433594 2715.51708984375 4.17
799 224.660781860352 2611.29052734375 4.01
800 230.046417236328 4664.95068359375 7.16
801 230.048034667969 3023.58984375 4.64
802 230.074829101562 3314.45288085938 5.09
803 230.138221740723 65130.369140625 100
804 230.155090332031 8631.9453125 13.25
805 230.157638549805 8235.0732421875 12.64
806 252.623626708984 2589.5390625 3.98
807
808 RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:NA | adduct:NA
809 MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829
810 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
811 XCMS groupid (grpid): 209
812 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
813 PK$NUM_PEAK: 10
814 PK$PEAK: m/z int. rel.int.
815 111.466903686523 3197.19702148438 12.37
816 116.07112121582 3271.9736328125 12.66
817 116.427024841309 2544.30590820312 9.85
818 118.086345672607 25840.970703125 100
819 132.357925415039 2541.77392578125 9.84
820 134.190277099609 2779.22607421875 10.76
821 179.655456542969 2593.84716796875 10.04
822 185.16487121582 8175.68310546875 31.64
823 231.170913696289 13019.9536132812 50.38
824 242.216293334961 3109.39599609375 12.03
825
826 RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:NA | adduct:NA
827 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464
828 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
829 XCMS groupid (grpid): 214
830 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
831 PK$NUM_PEAK: 10
832 PK$PEAK: m/z int. rel.int.
833 101.071445465088 51549.6220703125 22.45
834 102.055372238159 59090.75 25.73
835 120.065715789795 229656.7109375 100
836 130.04984664917 47252.4462890625 20.58
837 132.101989746094 29734.6357421875 12.95
838 142.122745513916 19527.9644775391 8.5
839 152.106994628906 4649.77038574219 2.02
840 187.144111633301 99860.6418457031 43.48
841 215.139053344727 44730.51171875 19.48
842 233.149715423584 36734.1889648438 16
843
844 RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:NA | adduct:NA
845 MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716
846 AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952
847 XCMS groupid (grpid): 234
848 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
849 PK$NUM_PEAK: 13
850 PK$PEAK: m/z int. rel.int.
851 104.992706298828 378396.8125 100
852 104.999923706055 7185.41552734375 1.9
853 134.019111633301 14298.7292480469 3.78
854 146.019165039062 4753.09130859375 1.26
855 162.950744628906 3319.13793945312 0.88
856 164.879348754883 2862.37036132812 0.76
857 171.35090637207 2969.00439453125 0.78
858 183.394256591797 2706.86157226562 0.72
859 186.895538330078 3287.81958007812 0.87
860 186.912002563477 72985.9140625 19.29
861 186.995803833008 4622.62060546875 1.22
862 204.922698974609 55473.91796875 14.66
863 216.667694091797 2451.92456054688 0.65
864
865 RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:NA | adduct:NA
866 MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262
867 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
868 XCMS groupid (grpid): 235
869 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
870 PK$NUM_PEAK: 12
871 PK$PEAK: m/z int. rel.int.
872 102.847290039062 7233.47998046875 0.35
873 103.039363861084 10410.1005859375 0.51
874 113.034893035889 2059466.625 100
875 115.039226531982 50216.791015625 2.44
876 127.821929931641 6439.4697265625 0.31
877 133.049758911133 65999.25390625 3.2
878 137.333404541016 5343.7626953125 0.26
879 149.172576904297 5415.865234375 0.26
880 158.082015991211 5685.69775390625 0.28
881 183.691345214844 6732.88623046875 0.33
882 245.16056060791 18422.296875 0.89
883 269.657653808594 5373.13623046875 0.26
884
885 RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:NA | adduct:NA
886 MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526
887 AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412
888 XCMS groupid (grpid): 238
889 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
890 PK$NUM_PEAK: 53
891 PK$PEAK: m/z int. rel.int.
892 100.075996398926 13907.2685546875 1.41
893 101.071376800537 78530.54296875 7.97
894 101.107837677002 13021.5205078125 1.32
895 102.055397033691 10497.6481933594 1.06
896 105.111312866211 3550.4013671875 0.36
897 111.054954528809 3121.79370117188 0.32
898 111.055686950684 4715.681640625 0.48
899 112.087310791016 33766.8388671875 3.43
900 116.070816040039 5874.92333984375 0.6
901 117.074378967285 4742.4384765625 0.48
902 117.102447509766 34718.7734375 3.52
903 118.086410522461 60193.091796875 6.11
904 127.533218383789 3126.70092773438 0.32
905 129.102493286133 114568.01953125 11.62
906 129.113304138184 16345.7446289062 1.66
907 130.049964904785 912668.53125 92.58
908 130.08634185791 160788.3125 16.31
909 130.096298217773 5541.70068359375 0.56
910 137.720031738281 2940.19921875 0.3
911 138.091659545898 3917.65002441406 0.4
912 138.102615356445 11640.97265625 1.18
913 144.558670043945 3019.34936523438 0.31
914 147.076385498047 985817.1875 100
915 147.112739562988 188613.15625 19.13
916 156.300552368164 3563.12890625 0.36
917 158.09228515625 3452.87084960938 0.35
918 162.474563598633 2948.10424804688 0.3
919 171.07585144043 4631.97448730469 0.47
920 172.887664794922 3349.94604492188 0.34
921 173.957077026367 3202.59350585938 0.32
922 175.118850708008 4633.72509765625 0.47
923 175.700073242188 2696.47802734375 0.27
924 177.550689697266 3003.36254882812 0.3
925 182.128219604492 12645.0830078125 1.28
926 183.112503051758 32286.9091796875 3.28
927 184.344192504883 2776.12524414062 0.28
928 190.794464111328 3111.716796875 0.32
929 194.080947875977 3669.88256835938 0.37
930 196.987716674805 2927.38989257812 0.3
931 200.047790527344 22924.576171875 2.33
932 200.048919677734 17289.095703125 1.75
933 211.107360839844 5091.181640625 0.52
934 211.143585205078 4624.5439453125 0.47
935 214.018432617188 2903.59130859375 0.29
936 228.13404083252 31948.7939453125 3.24
937 228.170013427734 5492.08544921875 0.56
938 229.11824798584 28573.6005859375 2.9
939 229.15406036377 6615.69458007812 0.67
940 246.055038452148 17687.0541992188 1.79
941 246.142807006836 36884.310546875 3.74
942 246.180618286133 44683.25 4.53
943 246.202621459961 5074.580078125 0.51
944 262.875 3137.12841796875 0.32
945
946 RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:NA | adduct:NA
947 MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772
948 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
949 XCMS groupid (grpid): 241
950 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
951 PK$NUM_PEAK: 5
952 PK$PEAK: m/z int. rel.int.
953 138.091659545898 13378.8500976562 19.75
954 155.117858886719 15192.2561035156 22.42
955 183.112731933594 67754.4091796875 100
956 229.118698120117 15290.9594726562 22.57
957 247.128921508789 19688.0512695312 29.06
958
959 RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:NA | adduct:NA
960 MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248
961 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368
962 XCMS groupid (grpid): 246
963 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
964 PK$NUM_PEAK: 35
965 PK$PEAK: m/z int. rel.int.
966 100.417434692383 3012.53979492188 0.28
967 102.05534362793 5758.3828125 0.54
968 110.071601867676 46123.9765625 4.3
969 112.037220001221 1072468.03125 100
970 112.310897827148 3575.49780273438 0.33
971 120.003299713135 5156.8876953125 0.48
972 120.065299987793 4691.2216796875 0.44
973 120.065902709961 10654.81640625 0.99
974 125.015129089355 3768.94604492188 0.35
975 130.047882080078 4939.74560546875 0.46
976 130.049179077148 4996.4912109375 0.47
977 132.053268432617 139582.8203125 13.02
978 133.037254333496 29048.3193359375 2.71
979 134.018768310547 11701.443359375 1.09
980 147.712509155273 3520.52807617188 0.33
981 153.063293457031 12238.2700195312 1.14
982 155.546905517578 4072.21923828125 0.38
983 157.506332397461 3476.060546875 0.32
984 160.048057556152 194049.171875 18.09
985 173.029731750488 18022.41015625 1.68
986 177.075286865234 3303.73095703125 0.31
987 178.058631896973 344922.0625 32.16
988 180.905288696289 3644.25463867188 0.34
989 187.095680236816 9869.19897460938 0.92
990 191.040191650391 216094.0078125 20.15
991 191.058059692383 6976.28173828125 0.65
992 191.076469421387 70589.7421875 6.58
993 193.122329711914 6411.677734375 0.6
994 196.547912597656 3137.29174804688 0.29
995 201.074180603027 7072.25317382812 0.66
996 203.089859008789 23535.162109375 2.19
997 203.09098815918 35861.9765625 3.34
998 232.069046020508 176954.0859375 16.5
999 249.095626831055 776862.5 72.44
1000 256.981597900391 3960.87768554688 0.37
1001
1002 RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:NA | adduct:NA
1003 MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701
1004 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318
1005 XCMS groupid (grpid): 254
1006 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
1007 PK$NUM_PEAK: 18
1008 PK$PEAK: m/z int. rel.int.
1009 107.091743469238 2954.37670898438 3.72
1010 107.339874267578 2320.88403320312 2.92
1011 110.071685791016 35854.03515625 45.17
1012 115.528038024902 2485.31811523438 3.13
1013 120.081520080566 3132.15551757812 3.95
1014 124.155448913574 2436.33129882812 3.07
1015 140.068023681641 35309.353515625 44.49
1016 141.054458618164 2880.50244140625 3.63
1017 153.270446777344 2888.85546875 3.64
1018 154.083778381348 21452.6298828125 27.03
1019 156.076873779297 3850.58935546875 4.85
1020 157.152938842773 2905.64404296875 3.66
1021 169.125030517578 2750.21606445312 3.46
1022 193.291427612305 2772.30908203125 3.49
1023 200.121810913086 2855.59790039062 3.6
1024 212.793746948242 3007.59448242188 3.79
1025 235.118865966797 4881.416015625 6.15
1026 253.152229309082 79373.50390625 100
1027
1028 RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:NA | adduct:NA
1029 MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855
1030 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
1031 XCMS groupid (grpid): 268
1032 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
1033 PK$NUM_PEAK: 23
1034 PK$PEAK: m/z int. rel.int.
1035 101.071380615234 114815.37109375 23.87
1036 101.107915878296 11081.80859375 2.3
1037 102.055484771729 26084.1904296875 5.42
1038 129.065994262695 75669.8544921875 15.73
1039 129.102333068848 46826.5439453125 9.73
1040 130.049961090088 438167.596679688 91.09
1041 130.086395263672 37188.6362304688 7.73
1042 131.118072509766 62715.0307617188 13.04
1043 132.101974487305 132446.850585938 27.53
1044 143.117904663086 98170.537109375 20.41
1045 147.076370239258 481020.254882812 100
1046 147.112670898438 45135.3701171875 9.38
1047 157.133472442627 57942.240234375 12.05
1048 171.076461791992 5268.70166015625 1.1
1049 171.112846374512 20033.158203125 4.16
1050 185.128776550293 19734.0703125 4.1
1051 196.144348144531 224106.953125 46.59
1052 197.128398895264 78605.6645507812 16.34
1053 225.123069763184 17221.3359375 3.58
1054 242.149703979492 437216.94140625 90.89
1055 243.13374710083 59472.890625 12.36
1056 260.160194396973 87506.4096679688 18.19
1057 260.196388244629 21219.4587402344 4.41
1058
1059 RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:NA | adduct:NA
1060 MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713
1061 AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424
1062 XCMS groupid (grpid): 278
1063 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
1064 PK$NUM_PEAK: 20
1065 PK$PEAK: m/z int. rel.int.
1066 102.054862976074 2515.89672851562 17.27
1067 104.229377746582 2670.97973632812 18.33
1068 107.425888061523 3018.11962890625 20.72
1069 115.45637512207 3103.68212890625 21.3
1070 125.070919036865 7439.07629394531 51.06
1071 126.956985473633 2508.49682617188 17.22
1072 132.102081298828 8144.29418945312 55.9
1073 142.271881103516 2367.89501953125 16.25
1074 143.180847167969 2537.232421875 17.42
1075 143.889801025391 2502.43676757812 17.18
1076 144.065383911133 4202.63720703125 28.85
1077 147.819519042969 3093.35034179688 21.23
1078 153.460296630859 2812.95043945312 19.31
1079 157.270568847656 2616.5419921875 17.96
1080 162.07625579834 5481.19189453125 37.62
1081 171.07600402832 5756.02001953125 39.51
1082 181.097015380859 4316.86547851562 29.63
1083 199.107887268066 14568.2543945312 100
1084 215.066757202148 2878.05126953125 19.76
1085 263.089477539062 2743.9130859375 18.83
1086
1087 RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:NA | adduct:NA
1088 MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613
1089 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033
1090 XCMS groupid (grpid): 282
1091 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
1092 PK$NUM_PEAK: 26
1093 PK$PEAK: m/z int. rel.int.
1094 100.917579650879 5901.88012695312 8.09
1095 114.893154144287 26118.32421875 35.8
1096 116.069046020508 2184.07983398438 2.99
1097 120.003452301025 51449.279296875 70.52
1098 120.011451721191 4107.23486328125 5.63
1099 120.842704772949 2651.08349609375 3.63
1100 128.03197479248 6840.337890625 9.38
1101 132.053787231445 2915.28295898438 4
1102 132.306900024414 2790.7412109375 3.82
1103 143.819931030273 2752.82299804688 3.77
1104 150.013809204102 3940.181640625 5.4
1105 159.014289855957 11402.33984375 15.63
1106 164.029335021973 14976.8408203125 20.53
1107 168.126541137695 2528.20141601562 3.47
1108 177.02466583252 51129.326171875 70.08
1109 178.974731445312 4436.08532714844 6.08
1110 191.040214538574 42986.630859375 58.92
1111 191.076782226562 12744.0219726562 17.47
1112 203.040618896484 12391.6337890625 16.98
1113 205.05598449707 3205.2880859375 4.39
1114 207.014587402344 72961.2890625 100
1115 207.033981323242 5734.98291015625 7.86
1116 207.05184173584 14531.7172851562 19.92
1117 218.967933654785 9198.8681640625 12.61
1118 221.051002502441 15606.8374023438 21.39
1119 265.072769165039 5121.220703125 7.02
1120
1121 RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:NA | adduct:NA
1122 MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593
1123 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
1124 XCMS groupid (grpid): 298
1125 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
1126 PK$NUM_PEAK: 24
1127 PK$PEAK: m/z int. rel.int.
1128 104.992702484131 2385384.125 100
1129 112.895988464355 53725.052734375 2.25
1130 113.738670349121 3244.43115234375 0.14
1131 115.773323059082 2838.77758789062 0.12
1132 123.003398895264 4121.5126953125 0.17
1133 130.049285888672 3339.44555664062 0.14
1134 135.772277832031 3055.81420898438 0.13
1135 146.019088745117 20828.4692382812 0.87
1136 148.2451171875 3183.01879882812 0.13
1137 154.949859619141 3207.18774414062 0.13
1138 170.042404174805 13054.3935546875 0.55
1139 176.162475585938 3204.0498046875 0.13
1140 176.406677246094 3311.90942382812 0.14
1141 176.992706298828 5391.88793945312 0.23
1142 186.912040710449 34291.3681640625 1.44
1143 186.995277404785 71035.099609375 2.98
1144 192.990707397461 8688.34057617188 0.36
1145 204.922706604004 23608.8330078125 0.99
1146 252.058502197266 5009.93701171875 0.21
1147 269.039306640625 5043.013671875 0.21
1148 269.085510253906 8565.349609375 0.36
1149 269.111618041992 15797.35546875 0.66
1150 273.454193115234 2715.39135742188 0.11
1151 276.519256591797 3091.81103515625 0.13
1152
1153 RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:NA | adduct:NA
1154 MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479
1155 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914
1156 XCMS groupid (grpid): 303
1157 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
1158 PK$NUM_PEAK: 59
1159 PK$PEAK: m/z int. rel.int.
1160 100.076238632202 13580.1105957031 1.92
1161 110.023941040039 4066.50732421875 0.58
1162 110.07160949707 5794.01782226562 0.82
1163 112.087251663208 245527.328125 34.8
1164 113.071655273438 4598.30322265625 0.65
1165 114.05598449707 3411.90991210938 0.48
1166 114.103385925293 3633.01293945312 0.51
1167 115.086784362793 29627.4443359375 4.2
1168 116.070888519287 380394.5 53.91
1169 123.485488891602 3156.89135742188 0.45
1170 125.071502685547 6160.11779785156 0.87
1171 127.050369262695 6405.94409179688 0.91
1172 128.070720672607 6157.55749511719 0.87
1173 129.674026489258 3974.34008789062 0.56
1174 130.050064086914 8027.97314453125 1.14
1175 130.097679138184 16020.3298339844 2.27
1176 130.525375366211 2623.5224609375 0.37
1177 134.102203369141 2664.96557617188 0.38
1178 138.055046081543 6695.54516601562 0.95
1179 140.081768035889 38820.794921875 5.5
1180 141.258346557617 3243.73388671875 0.46
1181 144.065307617188 4190.72900390625 0.59
1182 151.123107910156 15358.0568847656 2.18
1183 154.034561157227 3980.0673828125 0.56
1184 157.108360290527 89400.1806640625 12.67
1185 158.092414855957 94847.822265625 13.44
1186 167.11833190918 5960.1396484375 0.84
1187 168.10139465332 3220.1953125 0.46
1188 168.990600585938 9701.21533203125 1.37
1189 172.952041625977 5756.025390625 0.82
1190 172.985542297363 6796.45141601562 0.96
1191 173.092254638672 4668.1748046875 0.66
1192 175.118927001953 400606.59375 56.78
1193 176.587432861328 2728.27294921875 0.39
1194 181.986114501953 14961.6812744141 2.12
1195 182.080230712891 3442.48120117188 0.49
1196 185.103530883789 4269.2392578125 0.61
1197 192.113010406494 11635.4299316406 1.65
1198 194.128993988037 14926.5252685547 2.12
1199 195.112949371338 83137.09375 11.78
1200 196.081298828125 3017.048828125 0.43
1201 196.09642791748 30735.1291503906 4.36
1202 199.996185302734 3998.71301269531 0.57
1203 209.092132568359 3605.17626953125 0.51
1204 209.139106750488 5358.55688476562 0.76
1205 212.139331817627 5097.08142089844 0.72
1206 213.123264312744 223750.30859375 31.71
1207 213.143684387207 5190.94213867188 0.74
1208 223.013259887695 3245.58422851562 0.46
1209 226.118434906006 8015.03002929688 1.14
1210 232.815322875977 2904.64306640625 0.41
1211 237.134162902832 4934.0205078125 0.7
1212 238.117919921875 44665.9409179688 6.33
1213 238.11897277832 25840.982421875 3.66
1214 254.160995483398 76258.599609375 10.81
1215 255.11735534668 6694.04296875 0.95
1216 255.122634887695 4730.10205078125 0.67
1217 255.14493560791 197644.3359375 28.01
1218 272.171417236328 705557.640625 100
1219
1220 RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:NA | adduct:NA
1221 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697
1222 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684
1223 XCMS groupid (grpid): 306
1224 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
1225 PK$NUM_PEAK: 22
1226 PK$PEAK: m/z int. rel.int.
1227 101.068878173828 3083.6005859375 2.16
1228 107.794586181641 2516.4248046875 1.76
1229 111.12141418457 2919.10546875 2.04
1230 115.086799621582 4384.91125488281 3.07
1231 118.139419555664 2762.68212890625 1.93
1232 134.339370727539 3014.974609375 2.11
1233 152.241439819336 2889.55200195312 2.02
1234 157.133628845215 143051.913085938 100
1235 161.092281341553 102580.513183594 71.71
1236 161.105804443359 4702.1435546875 3.29
1237 171.14920425415 63965.1669921875 44.71
1238 171.16291809082 5722.12744140625 4
1239 171.217880249023 2739.57739257812 1.92
1240 175.107788085938 28340.4921875 19.81
1241 185.128726959229 55430.9189453125 38.75
1242 185.144317626953 3739.43701171875 2.61
1243 199.144134521484 8823.5625 6.17
1244 203.91975402832 2890.12939453125 2.02
1245 213.804061889648 2904.75952148438 2.03
1246 240.998413085938 3096.86401367188 2.16
1247 244.528472900391 3161.3740234375 2.21
1248 293.943817138672 3003.84594726562 2.1
1249
1250 RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:NA | adduct:NA
1251 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325
1252 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
1253 XCMS groupid (grpid): 311
1254 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
1255 PK$NUM_PEAK: 36
1256 PK$PEAK: m/z int. rel.int.
1257 101.117088317871 2863.08325195312 4.34
1258 102.055328369141 40213.029296875 61.01
1259 103.058689117432 30321.7890625 46
1260 111.366973876953 2833.31323242188 4.3
1261 121.485000610352 2537.43798828125 3.85
1262 130.049976348877 64740.119140625 98.22
1263 131.053558349609 65911.845703125 100
1264 135.140594482422 2774.06518554688 4.21
1265 137.712448120117 2819.294921875 4.28
1266 142.942428588867 2860.3330078125 4.34
1267 145.24836730957 2623.4052734375 3.98
1268 148.060188293457 49811.416015625 75.57
1269 149.063926696777 48054.1865234375 72.91
1270 168.065742492676 7964.74584960938 12.08
1271 168.085021972656 3935.74194335938 5.97
1272 169.069152832031 19103.474609375 28.98
1273 171.077941894531 3176.71948242188 4.82
1274 187.943496704102 2877.6943359375 4.37
1275 195.076248168945 5258.607421875 7.98
1276 196.0625 2881.5732421875 4.37
1277 196.079696655273 10778.5263671875 16.35
1278 197.063247680664 10964.5751953125 16.64
1279 200.51123046875 2897.78002929688 4.4
1280 214.070541381836 3659.35961914062 5.55
1281 214.089920043945 3769.673828125 5.72
1282 215.074676513672 16016.048828125 24.3
1283 216.662963867188 3348.08642578125 5.08
1284 241.082122802734 18428.041015625 27.96
1285 242.085220336914 16946.2666015625 25.71
1286 243.068954467773 3263.1953125 4.95
1287 259.091766357422 11490.0615234375 17.43
1288 260.077758789062 3573.9892578125 5.42
1289 260.095977783203 11718.8095703125 17.78
1290 261.079376220703 10932.662109375 16.59
1291 278.105987548828 5054.4541015625 7.67
1292 296.483093261719 2672.47143554688 4.05
1293
1294 RECORD_TITLE: MZ:279.1033 | RT:63.7 | grpid:313 | file:NA | adduct:NA
1295 MS$FOCUSED_ION: PRECURSOR_M/Z 279.103270568746
1296 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916
1297 XCMS groupid (grpid): 313
1298 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
1299 PK$NUM_PEAK: 27
1300 PK$PEAK: m/z int. rel.int.
1301 102.055374145508 99060.15625 12.22
1302 104.053268432617 810346.25 100
1303 105.037216186523 4860.92724609375 0.6
1304 105.119819641113 3536.46728515625 0.44
1305 121.028755187988 4230.94873046875 0.52
1306 122.060264587402 48331.40625 5.96
1307 130.049957275391 166260.296875 20.52
1308 130.059768676758 5725.16845703125 0.71
1309 131.016021728516 21972.888671875 2.71
1310 133.031845092773 643111.375 79.36
1311 136.075653076172 6655.1328125 0.82
1312 138.59294128418 3106.81518554688 0.38
1313 140.033798217773 4807.77783203125 0.59
1314 140.070190429688 5408.396484375 0.67
1315 142.049545288086 3321.40600585938 0.41
1316 147.306976318359 3170.48095703125 0.39
1317 149.023406982422 131090.984375 16.18
1318 150.058334350586 539588 66.59
1319 153.8173828125 2858.638671875 0.35
1320 167.081314086914 15029.8408203125 1.85
1321 168.065551757812 121723.78125 15.02
1322 170.062957763672 31012.787109375 3.83
1323 185.091812133789 4823.31982421875 0.6
1324 186.126800537109 3235.509765625 0.4
1325 216.06852722168 75573.1875 9.33
1326 262.074645996094 45437.76171875 5.61
1327 279.099304199219 7316.77685546875 0.9
1328
1329 RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:NA | adduct:NA
1330 MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343
1331 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
1332 XCMS groupid (grpid): 315
1333 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
1334 PK$NUM_PEAK: 64
1335 PK$PEAK: m/z int. rel.int.
1336 116.98596572876 61798.4921875 36.7
1337 120.081001281738 11129.6591796875 6.61
1338 122.500762939453 2979.67431640625 1.77
1339 123.669364929199 2818.08227539062 1.67
1340 124.297996520996 2718.25439453125 1.61
1341 126.041282653809 2491.48876953125 1.48
1342 134.996688842773 50228.63671875 29.83
1343 135.49528503418 2877.74267578125 1.71
1344 135.777297973633 2776.31372070312 1.65
1345 136.076446533203 2825.89599609375 1.68
1346 140.002098083496 10751.1904296875 6.39
1347 149.023277282715 8917.1533203125 5.3
1348 150.026840209961 13717.3823242188 8.15
1349 153.006996154785 5331.53100585938 3.17
1350 158.012390136719 19069.6362304688 11.33
1351 165.993629455566 13241.3037109375 7.86
1352 169.017456054688 13469.8449707031 8
1353 176.023086547852 3675.767578125 2.18
1354 181.017181396484 10685.3251953125 6.35
1355 183.033027648926 11589.2138671875 6.88
1356 183.073997497559 4341.4931640625 2.58
1357 184.004425048828 64257.958984375 38.16
1358 187.028060913086 20497.5346679688 12.17
1359 189.010116577148 3022.36352539062 1.79
1360 192.031799316406 21062.65234375 12.51
1361 192.032958984375 60132.24609375 35.71
1362 194.048889160156 30368.8994140625 18.04
1363 196.004333496094 4326.826171875 2.57
1364 197.012634277344 5415.9453125 3.22
1365 199.02751159668 3031.81616210938 1.8
1366 201.04370880127 17200.8422851562 10.22
1367 202.015258789062 14707.4057617188 8.73
1368 206.012451171875 10541.4848632812 6.26
1369 207.019973754883 17314.962890625 10.28
1370 208.028656005859 6188.95556640625 3.68
1371 209.879653930664 2802.0390625 1.66
1372 210.043609619141 38763.333984375 23.02
1373 212.058746337891 31749.2138671875 18.86
1374 214.049499511719 3524.46118164062 2.09
1375 216.12255859375 3983.77563476562 2.37
1376 220.028350830078 27485.8828125 16.32
1377 224.022994995117 39214.3447265625 23.29
1378 225.031646728516 4745.40576171875 2.82
1379 226.31071472168 2903.41137695312 1.72
1380 232.589385986328 3353.01708984375 1.99
1381 233.060745239258 14478.4443359375 8.6
1382 235.027847290039 17812.7006835938 10.58
1383 235.075042724609 10675.3815917969 6.34
1384 238.038345336914 112116.19140625 66.58
1385 242.033256530762 26456.486328125 15.71
1386 247.039764404297 10463.0517578125 6.21
1387 252.053573608398 3761.64624023438 2.23
1388 253.038848876953 11243.70703125 6.68
1389 256.048934936523 168380.69140625 100
1390 257.906707763672 2842.23803710938 1.69
1391 258.058746337891 2875.9072265625 1.71
1392 260.416839599609 3550.6279296875 2.11
1393 261.0546875 50311.10546875 29.88
1394 274.060211181641 10396.4326171875 6.17
1395 279.065093994141 38826.17578125 23.06
1396 279.905609130859 3107.13793945312 1.85
1397 280.049163818359 13564.6298828125 8.06
1398 280.126480102539 3986.17358398438 2.37
1399 302.081359863281 12904.4560546875 7.66
1400
1401 RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:NA | adduct:NA
1402 MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442
1403 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038
1404 XCMS groupid (grpid): 320
1405 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
1406 PK$NUM_PEAK: 15
1407 PK$PEAK: m/z int. rel.int.
1408 101.264610290527 2750.7802734375 0.33
1409 103.054683685303 29620.525390625 3.51
1410 119.951507568359 2629.16333007812 0.31
1411 120.081024169922 843602.5625 100
1412 134.044914245605 4878.39013671875 0.58
1413 143.130569458008 2861.20629882812 0.34
1414 150.797470092773 2805.65991210938 0.33
1415 153.656585693359 2774.79541015625 0.33
1416 153.720336914062 3543.21435546875 0.42
1417 157.364059448242 2556.23803710938 0.3
1418 189.584426879883 3025.72802734375 0.36
1419 196.631576538086 2650.54321289062 0.31
1420 221.813919067383 2534.84301757812 0.3
1421 239.329803466797 2676.6943359375 0.32
1422 267.996520996094 2868.07666015625 0.34
1423
1424 RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:NA | adduct:NA
1425 MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311
1426 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
1427 XCMS groupid (grpid): 329
1428 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
1429 PK$NUM_PEAK: 21
1430 PK$PEAK: m/z int. rel.int.
1431 102.877166748047 11391.2080078125 0.4
1432 103.039432525635 42304.3100585938 1.48
1433 108.379875183105 10036.453125 0.35
1434 110.035228729248 128904.1328125 4.5
1435 110.071636199951 9775.0302734375 0.34
1436 115.03928565979 159300.71484375 5.56
1437 115.047416687012 6747.39404296875 0.24
1438 116.07063293457 4897.9365234375 0.17
1439 128.045761108398 26349.6105957031 0.92
1440 133.0107421875 3597.33544921875 0.13
1441 133.049610137939 188548.55859375 6.58
1442 136.014156341553 235963.36328125 8.23
1443 141.1025390625 4594.5947265625 0.16
1444 142.105499267578 4813.17431640625 0.17
1445 153.040687561035 2867347.8125 100
1446 154.024669647217 299269.625 10.44
1447 154.037750244141 3651.73815917969 0.13
1448 169.74462890625 11478.4873046875 0.4
1449 276.099914550781 12241.7314453125 0.43
1450 283.922821044922 10031.16015625 0.35
1451 301.9716796875 10684.52734375 0.37
1452
1453 RECORD_TITLE: MZ:287.052 | RT:43.2 | grpid:332 | file:NA | adduct:NA
1454 MS$FOCUSED_ION: PRECURSOR_M/Z 287.052049791825
1455 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192
1456 XCMS groupid (grpid): 332
1457 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
1458 PK$NUM_PEAK: 12
1459 PK$PEAK: m/z int. rel.int.
1460 111.116577148438 2635.97485351562 3.74
1461 113.805793762207 2529.7333984375 3.59
1462 127.086990356445 3527.62426757812 5
1463 160.03483581543 3110.06176757812 4.41
1464 176.903930664062 2737.58935546875 3.88
1465 194.251007080078 2985.20288085938 4.23
1466 200.040542602539 2946.06127929688 4.18
1467 214.034713745117 5480.310546875 7.77
1468 230.111846923828 3778.5263671875 5.36
1469 269.040222167969 2981.3544921875 4.23
1470 287.050201416016 70541.3828125 100
1471 304.021636962891 2973.06982421875 4.21
1472
1473 RECORD_TITLE: MZ:292.1947 | RT:44.8 | grpid:346 | file:NA | adduct:NA
1474 MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624
1475 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376
1476 XCMS groupid (grpid): 346
1477 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
1478 PK$NUM_PEAK: 17
1479 PK$PEAK: m/z int. rel.int.
1480 112.08748626709 146886.8125 0.82
1481 112.094039916992 21488.705078125 0.12
1482 113.071746826172 19570.8203125 0.11
1483 114.102615356445 20782.029296875 0.12
1484 115.087265014648 22572.4765625 0.13
1485 116.070877075195 1167010.625 6.51
1486 118.086471557617 17936758 100
1487 130.088272094727 18935.30078125 0.11
1488 130.097534179688 535976.9375 2.99
1489 157.108123779297 159862.4375 0.89
1490 158.092407226562 499801.9375 2.79
1491 173.093551635742 16882.005859375 0.09
1492 175.118896484375 6728599.5 37.51
1493 248.061279296875 26782.0078125 0.15
1494 287.312866210938 15858.4033203125 0.09
1495 303.088562011719 14864.9921875 0.08
1496 309.474395751953 14699.423828125 0.08
1497
1498 RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:NA | adduct:NA
1499 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209
1500 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812
1501 XCMS groupid (grpid): 350
1502 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
1503 PK$NUM_PEAK: 27
1504 PK$PEAK: m/z int. rel.int.
1505 100.03960609436 9276.67614746094 2.06
1506 100.112558364868 5085.96807861328 1.13
1507 112.039535522461 31905.9140625 7.1
1508 116.10737991333 19017.9599609375 4.23
1509 127.039184570312 61312.3046875 13.64
1510 128.107173919678 48088.845703125 10.7
1511 132.102043151855 81967.8308105469 18.23
1512 138.054847717285 10972.2520751953 2.44
1513 140.106895446777 12682.8193359375 2.82
1514 143.057613372803 45699.3813476562 10.17
1515 144.101860046387 65823.060546875 14.64
1516 145.049575805664 11691.1761474609 2.6
1517 152.107192993164 4579.73913574219 1.02
1518 156.065517425537 8963.49682617188 1.99
1519 161.068229675293 45802.732421875 10.19
1520 164.107097625732 22581.4462890625 5.02
1521 168.101871490479 15852.8640136719 3.53
1522 170.117382049561 16398.6947021484 3.65
1523 182.117725372314 8521.89721679688 1.9
1524 194.117515563965 11225.3619384766 2.5
1525 210.112678527832 30927.3896484375 6.88
1526 212.128120422363 113259.09375 25.19
1527 230.138618469238 449533.796875 100
1528 248.149139404297 51439.48828125 11.44
1529 258.133453369141 262517.1796875 58.4
1530 276.143997192383 282184.421875 62.77
1531 294.143478393555 9554.22521972656 2.13
1532
1533 RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:NA | adduct:NA
1534 MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131
1535 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
1536 XCMS groupid (grpid): 353
1537 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
1538 PK$NUM_PEAK: 17
1539 PK$PEAK: m/z int. rel.int.
1540 102.055332183838 142006.7578125 1.76
1541 103.047687530518 8375.70458984375 0.1
1542 103.054668426514 268094.84375 3.32
1543 120.080982208252 8079321.5 100
1544 130.049942016602 198549.390625 2.46
1545 131.049301147461 36250.283203125 0.45
1546 138.368667602539 5218.921875 0.06
1547 148.060356140137 534186.1875 6.61
1548 148.891082763672 5547.021484375 0.07
1549 177.852951049805 5688.75244140625 0.07
1550 186.091201782227 6964.56787109375 0.09
1551 249.123100280762 17289.486328125 0.21
1552 256.870849609375 6559.6240234375 0.08
1553 260.092071533203 5487.70556640625 0.07
1554 277.120513916016 6250.375 0.08
1555 288.727630615234 5923.0712890625 0.07
1556 295.128723144531 58788.61328125 0.73
1557
1558 RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:NA | adduct:NA
1559 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644
1560 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958
1561 XCMS groupid (grpid): 354
1562 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
1563 PK$NUM_PEAK: 63
1564 PK$PEAK: m/z int. rel.int.
1565 102.501098632812 2634.53149414062 1.65
1566 103.752471923828 3372.3203125 2.11
1567 104.107429504395 52046.037109375 32.57
1568 104.779418945312 2619.09838867188 1.64
1569 105.110206604004 4535.83447265625 2.84
1570 110.071598052979 51516.23046875 32.24
1571 115.257781982422 2642.28344726562 1.65
1572 116.04727935791 24896.80078125 15.58
1573 118.906105041504 2871.60009765625 1.8
1574 119.049240112305 42550.78515625 26.63
1575 120.003589630127 9061.71264648438 5.67
1576 121.065811157227 4205.6630859375 2.63
1577 123.053497314453 3491.818359375 2.19
1578 124.03678894043 3061.91870117188 1.92
1579 124.959274291992 3187.64526367188 1.99
1580 128.03190612793 11512.23828125 7.2
1581 130.049224853516 2935.35913085938 1.84
1582 133.762710571289 3047.94458007812 1.91
1583 134.01887512207 106217.15625 66.47
1584 136.075775146484 159790.208984375 100
1585 136.085235595703 3742.28735351562 2.34
1586 137.079330444336 24230.166015625 15.16
1587 151.047775268555 36674.7578125 22.95
1588 151.083587646484 11767.1416015625 7.36
1589 151.084808349609 5592.81689453125 3.5
1590 152.031753540039 35819.25 22.42
1591 156.077331542969 11290.4443359375 7.07
1592 160.036758422852 33066.51953125 20.69
1593 164.930152893066 28944.359375 18.11
1594 168.170883178711 2864.22802734375 1.79
1595 169.058418273926 38966.01171875 24.39
1596 169.094543457031 6104.97998046875 3.82
1597 169.885345458984 2605.5 1.63
1598 170.042297363281 3210.34887695312 2.01
1599 170.32341003418 2779.20581054688 1.74
1600 177.031875610352 2798.62231445312 1.75
1601 178.946014404297 3806.83520507812 2.38
1602 180.001739501953 3172.265625 1.99
1603 180.903884887695 14926.0913085938 9.34
1604 181.108383178711 12241.56640625 7.66
1605 191.078903198242 3137.82885742188 1.96
1606 196.959823608398 2773.84155273438 1.74
1607 197.080413818359 3280.55688476562 2.05
1608 209.103637695312 5807.6396484375 3.63
1609 211.106033325195 3517.22680664062 2.2
1610 229.070083618164 5290.5830078125 3.31
1611 229.981872558594 2980.67016601562 1.87
1612 233.934051513672 3479.39086914062 2.18
1613 235.103302001953 3239.46142578125 2.03
1614 238.989120483398 22953.4921875 14.36
1615 238.991271972656 14557.9658203125 9.11
1616 253.0791015625 5362.046875 3.36
1617 263.061492919922 3608.7255859375 2.26
1618 274.146240234375 3613.0380859375 2.26
1619 280.089813232422 7840.12280273438 4.91
1620 280.127960205078 4497.24267578125 2.81
1621 281.073699951172 8634.50512695312 5.4
1622 297.119445800781 5748.119140625 3.6
1623 298.06755065918 7433.56958007812 4.65
1624 298.096527099609 23370.763671875 14.63
1625 298.100677490234 33910.890625 21.22
1626 298.133453369141 5547.06982421875 3.47
1627 298.135314941406 24276.166015625 15.19
1628
1629 RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:NA | adduct:NA
1630 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843
1631 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054
1632 XCMS groupid (grpid): 369
1633 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
1634 PK$NUM_PEAK: 31
1635 PK$PEAK: m/z int. rel.int.
1636 106.602005004883 2616.6298828125 0.8
1637 107.888076782227 2649.7861328125 0.81
1638 111.092044830322 3689.33081054688 1.12
1639 111.537490844727 2589.2255859375 0.79
1640 114.091567993164 2964.439453125 0.9
1641 116.070913314819 328781.30078125 100
1642 120.955596923828 2879.787109375 0.88
1643 123.994163513184 2919.2646484375 0.89
1644 128.070510864258 3172.29931640625 0.96
1645 144.715606689453 2890.23486328125 0.88
1646 144.969955444336 3509.31982421875 1.07
1647 146.728607177734 3216.869140625 0.98
1648 157.096328735352 2906.3671875 0.88
1649 159.112747192383 50716.41015625 15.43
1650 161.510787963867 2920.07788085938 0.89
1651 163.092956542969 2640.06762695312 0.8
1652 167.081359863281 4142.51013183594 1.26
1653 167.082427978516 3902.92211914062 1.19
1654 171.07633972168 4355.65686035156 1.32
1655 185.092491149902 8787.03210449219 2.67
1656 185.409088134766 2896.890625 0.88
1657 187.107933044434 20513.3881835938 6.24
1658 188.189697265625 3081.72094726562 0.94
1659 189.086318969727 22890.203125 6.96
1660 203.102596282959 89666.2578125 27.27
1661 207.951904296875 2900.83618164062 0.88
1662 213.085845947266 4722.02392578125 1.44
1663 213.08731842041 6687.3125 2.03
1664 218.32536315918 3366.72143554688 1.02
1665 269.900512695312 3120.37036132812 0.95
1666 284.158935546875 3037.86303710938 0.92
1667
1668 RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:NA | adduct:NA
1669 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144
1670 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704
1671 XCMS groupid (grpid): 373
1672 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
1673 PK$NUM_PEAK: 46
1674 PK$PEAK: m/z int. rel.int.
1675 101.071437835693 18061.404296875 14.64
1676 110.023998260498 52000.6274414062 42.15
1677 110.071678161621 4078.85327148438 3.31
1678 113.108039855957 4713.57666015625 3.82
1679 124.03946685791 13353.3503417969 10.82
1680 124.075775146484 4389.90283203125 3.56
1681 127.050146102905 6563.51354980469 5.32
1682 129.065963745117 4180.9111328125 3.39
1683 129.10258102417 12015.9108886719 9.74
1684 130.049957275391 123366.5 100
1685 131.045059204102 29113.298828125 23.6
1686 131.118392944336 12747.1845703125 10.33
1687 138.091529846191 16503.9543457031 13.38
1688 141.065864562988 13463.4323730469 10.91
1689 141.102428436279 25872.9306640625 20.97
1690 143.118049621582 114683.799316406 92.96
1691 147.076400756836 62051.40625 50.3
1692 152.033843994141 5171.01904296875 4.19
1693 152.070327758789 4126.0048828125 3.34
1694 155.045360565186 6583.79321289062 5.34
1695 155.118072509766 7309.53900146484 5.93
1696 156.029037475586 113651.671875 92.13
1697 157.097305297852 11774.015625 9.54
1698 158.092620849609 18440.1302490234 14.95
1699 169.06086730957 9058.74169921875 7.34
1700 169.234603881836 2946.80346679688 2.39
1701 170.044723510742 57504.55078125 46.61
1702 171.112854003906 12748.3640136719 10.33
1703 172.071979522705 11317.8649902344 9.17
1704 173.055679321289 109214.0390625 88.53
1705 182.128730773926 32297.4630126953 26.18
1706 183.112915039062 74432.189453125 60.33
1707 186.087818145752 7772.79504394531 6.3
1708 187.071319580078 66795.359375 54.14
1709 190.082260131836 98184.53125 79.59
1710 199.107223510742 8201.62841796875 6.65
1711 200.139831542969 11876.6729736328 9.63
1712 204.097839355469 68957.71875 55.9
1713 211.107936859131 18790.6638183594 15.23
1714 223.107292175293 15609.9038085938 12.65
1715 224.080169677734 4738.3037109375 3.84
1716 226.79020690918 3202.00537109375 2.6
1717 228.13493347168 14781.4248046875 11.98
1718 258.145233154297 13773.197265625 11.16
1719 261.076416015625 4368.72607421875 3.54
1720 285.155242919922 5692.4150390625 4.61
1721
1722 RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:NA | adduct:NA
1723 MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271
1724 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
1725 XCMS groupid (grpid): 379
1726 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
1727 PK$NUM_PEAK: 39
1728 PK$PEAK: m/z int. rel.int.
1729 102.055488586426 3576.6201171875 2.29
1730 106.050338745117 60478.6015625 38.68
1731 112.64949798584 2889.20166015625 1.85
1732 114.09162902832 24265.951171875 15.52
1733 116.034889221191 3464.34204101562 2.22
1734 116.070892333984 42441.279296875 27.14
1735 118.086521148682 12694.5551757812 8.12
1736 120.065841674805 5843.3857421875 3.74
1737 125.10701751709 6236.45361328125 3.99
1738 125.107727050781 4460.64892578125 2.85
1739 143.08162689209 16575.1611328125 10.6
1740 145.061111450195 4047.91162109375 2.59
1741 155.118011474609 5382.689453125 3.44
1742 155.11897277832 3734.548828125 2.39
1743 157.060935974121 24250.25 15.51
1744 159.112808227539 156353.765625 100
1745 159.113739013672 3697.47241210938 2.36
1746 161.092155456543 34923.1943359375 22.34
1747 166.177749633789 2888.244140625 1.85
1748 171.077407836914 4816.36328125 3.08
1749 173.128448486328 89239.515625 57.08
1750 175.071128845215 43445.947265625 27.79
1751 183.112617492676 4955.513671875 3.17
1752 187.107650756836 12120.2392578125 7.75
1753 189.087104797363 19462.6240234375 12.45
1754 193.081977844238 92993.50390625 59.48
1755 198.921890258789 3008.00170898438 1.92
1756 201.123252868652 39084.212890625 25
1757 202.244415283203 3381.41357421875 2.16
1758 205.11808013916 20551.8833007812 13.14
1759 207.097396850586 3845.00024414062 2.46
1760 208.270767211914 3350.55541992188 2.14
1761 219.135238647461 3163.32836914062 2.02
1762 255.378860473633 3034.83129882812 1.94
1763 270.143188476562 3606.33642578125 2.31
1764 276.966583251953 3468.1474609375 2.22
1765 304.058044433594 3342.54663085938 2.14
1766 304.39501953125 3399.11840820312 2.17
1767 309.902038574219 3108.3212890625 1.99
1768
1769 RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:NA | adduct:NA
1770 MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812
1771 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
1772 XCMS groupid (grpid): 381
1773 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
1774 PK$NUM_PEAK: 14
1775 PK$PEAK: m/z int. rel.int.
1776 118.766929626465 2792.95947265625 0.21
1777 133.049362182617 4987.00708007812 0.38
1778 155.031463623047 6253.12939453125 0.48
1779 155.032363891602 3902.88134765625 0.3
1780 156.391296386719 3223.2578125 0.25
1781 173.128509521484 4659.6298828125 0.36
1782 174.131927490234 11407.2829589844 0.88
1783 175.022644042969 1303447.25 100
1784 193.032424926758 3446.2578125 0.26
1785 193.298492431641 2871.95751953125 0.22
1786 194.809097290039 2825.58129882812 0.22
1787 216.04899597168 19431.1591796875 1.49
1788 294.689575195312 3187.49096679688 0.24
1789 307.064880371094 112655.33203125 8.64
1790
1791 RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:NA | adduct:NA
1792 MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354
1793 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
1794 XCMS groupid (grpid): 390
1795 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
1796 PK$NUM_PEAK: 51
1797 PK$PEAK: m/z int. rel.int.
1798 101.071449279785 48478.1953125 7.64
1799 102.055252075195 7670.65087890625 1.21
1800 107.049453735352 45553.19921875 7.18
1801 110.155097961426 2676.5810546875 0.42
1802 112.037281036377 85147.5859375 13.43
1803 118.064765930176 5521.37060546875 0.87
1804 119.049392700195 170980.6875 26.96
1805 122.226097106934 2590.57788085938 0.41
1806 128.505966186523 2817.84057617188 0.44
1807 129.102386474609 19331.947265625 3.05
1808 130.049987792969 634170.25 100
1809 130.086410522461 27528.513671875 4.34
1810 136.075668334961 334873.158447266 52.8
1811 140.068290710449 10018.8166503906 1.58
1812 142.047698974609 4177.8212890625 0.66
1813 147.044296264648 79662.3125 12.56
1814 147.076385498047 580076.5625 91.47
1815 147.112426757812 29871.99609375 4.71
1816 150.052665710449 61469.9375 9.69
1817 150.443908691406 2979.03173828125 0.47
1818 152.053649902344 6134.9091796875 0.97
1819 161.502365112305 2828.345703125 0.45
1820 164.070419311523 6033.85009765625 0.95
1821 165.054351806641 4315.41455078125 0.68
1822 171.076309204102 4954.19189453125 0.78
1823 181.097259521484 39991.01171875 6.31
1824 182.080657958984 3655.09594726562 0.58
1825 195.074569702148 17532.904296875 2.76
1826 202.086074829102 6956.16845703125 1.1
1827 208.992401123047 3394.27856445312 0.54
1828 211.104759216309 13888.5063476562 2.19
1829 213.083847045898 15632.0244140625 2.46
1830 221.125801086426 5436.90771484375 0.86
1831 231.580581665039 2973.04028320312 0.47
1832 234.454711914062 2736.16625976562 0.43
1833 239.136528015137 118789.87890625 18.73
1834 241.37614440918 3378.51806640625 0.53
1835 245.100341796875 3069.955078125 0.48
1836 248.093536376953 5122.92138671875 0.81
1837 250.42936706543 2767.24926757812 0.44
1838 258.075561523438 4643.25 0.73
1839 266.110534667969 46120.03125 7.27
1840 274.932250976562 3154.478515625 0.5
1841 276.086181640625 35498.7421875 5.6
1842 283.275482177734 3348.0849609375 0.53
1843 292.165405273438 3616.77392578125 0.57
1844 293.112335205078 16164.1708984375 2.55
1845 304.273651123047 2863.95190429688 0.45
1846 310.14013671875 39121.29296875 6.17
1847 310.17350769043 244785.870849609 38.6
1848 332.187194824219 2774.29077148438 0.44
1849
1850 RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:NA | adduct:NA
1851 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208
1852 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806
1853 XCMS groupid (grpid): 391
1854 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
1855 PK$NUM_PEAK: 62
1856 PK$PEAK: m/z int. rel.int.
1857 102.048942565918 4303.8115234375 0.45
1858 102.055358886719 49099.8896484375 5.08
1859 103.05436706543 7600.23388671875 0.79
1860 107.049310684204 11809.7557373047 1.22
1861 109.065208435059 5418.91796875 0.56
1862 114.61727142334 2876.46118164062 0.3
1863 119.04940032959 179391.00390625 18.57
1864 119.307312011719 3252.21557617188 0.34
1865 120.052787780762 10326.5603027344 1.07
1866 121.065071105957 11237.3334960938 1.16
1867 123.044271469116 285969.004882812 29.6
1868 125.071075439453 5314.79223632812 0.55
1869 130.049911499023 158658.584960938 16.42
1870 131.053672790527 29080.9599609375 3.01
1871 134.996307373047 3666.89208984375 0.38
1872 136.07572555542 966213.015625 100
1873 137.060760498047 3881.92492675781 0.4
1874 137.079208374023 93793.65625 9.71
1875 147.043998718262 148454.690429688 15.36
1876 147.076271057129 46299.0361328125 4.79
1877 148.047470092773 6516.5263671875 0.67
1878 148.060165405273 5060.16064453125 0.52
1879 148.079872131348 27249.5419921875 2.82
1880 148.084915161133 2965.43701171875 0.31
1881 151.880661010742 4251.25390625 0.44
1882 153.065826416016 16059.1528320312 1.66
1883 155.041900634766 2950.26489257812 0.31
1884 159.057067871094 2885.26391601562 0.3
1885 165.040451049805 6191.5 0.64
1886 165.054618835449 615694.97265625 63.72
1887 166.294631958008 4826.2314453125 0.5
1888 173.486709594727 3112.88696289062 0.32
1889 176.294235229492 3482.40258789062 0.36
1890 182.081188201904 353090.7734375 36.54
1891 192.803115844727 2815.35791015625 0.29
1892 202.086135864258 120572.661132812 12.48
1893 202.100662231445 5722.71240234375 0.59
1894 208.105644226074 6027.32958984375 0.62
1895 212.064224243164 40951.513671875 4.24
1896 212.546920776367 3294.35961914062 0.34
1897 215.030548095703 2844.96044921875 0.29
1898 219.112503051758 3053.4462890625 0.32
1899 220.097061157227 4142.263671875 0.43
1900 225.296691894531 3369.232421875 0.35
1901 246.04460144043 4092.14892578125 0.42
1902 247.107585906982 160139.884521484 16.57
1903 248.09130859375 111737.50390625 11.56
1904 248.334350585938 4942.72265625 0.51
1905 250.001190185547 4457.26806640625 0.46
1906 261.415008544922 3475.93676757812 0.36
1907 266.758697509766 3608.98876953125 0.37
1908 275.164428710938 4258.0537109375 0.44
1909 290.621398925781 4374.6171875 0.45
1910 293.112396240234 32461.78125 3.36
1911 293.114105224609 29779.12890625 3.08
1912 294.09651184082 75939.826171875 7.86
1913 294.107330322266 3196.60620117188 0.33
1914 297.643768310547 3068.45141601562 0.32
1915 311.131500244141 43559.3193359375 4.51
1916 311.137954711914 3476.56726074219 0.36
1917 313.788848876953 3409.77734375 0.35
1918 320.026641845703 3267.57104492188 0.34
1919
1920 RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:NA | adduct:NA
1921 MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203
1922 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672
1923 XCMS groupid (grpid): 397
1924 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
1925 PK$NUM_PEAK: 19
1926 PK$PEAK: m/z int. rel.int.
1927 101.525428771973 4244.95068359375 35.51
1928 101.695213317871 3385.59912109375 28.32
1929 119.048828125 4152.005859375 34.74
1930 123.044132232666 3785.5224609375 31.67
1931 124.907073974609 4038.091796875 33.78
1932 126.253456115723 3662.13037109375 30.64
1933 130.359146118164 3944.45581054688 33
1934 136.075408935547 7209.80151367188 60.32
1935 145.595932006836 3384.28491210938 28.31
1936 150.716735839844 4027.36254882812 33.69
1937 165.054832458496 11952.9467773438 100
1938 182.080932617188 4217.93798828125 35.29
1939 183.308929443359 3979.28833007812 33.29
1940 190.214126586914 3634.75854492188 30.41
1941 275.897308349609 4505.84912109375 37.7
1942 285.324310302734 4988.541015625 41.73
1943 313.157730102539 5351.81689453125 44.77
1944 324.759063720703 3623.89794921875 30.32
1945 329.386474609375 3902.72241210938 32.65
1946
1947 RECORD_TITLE: MZ:317.1788 | RT:69.2 | grpid:407 | file:NA | adduct:NA
1948 MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594
1949 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026
1950 XCMS groupid (grpid): 407
1951 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
1952 PK$NUM_PEAK: 59
1953 PK$PEAK: m/z int. rel.int.
1954 100.000617980957 2764.93823242188 1.39
1955 101.071342468262 52776.33203125 26.46
1956 110.060340881348 24591.759765625 12.33
1957 111.924682617188 2987.87060546875 1.5
1958 113.071136474609 3521.54345703125 1.77
1959 113.107749938965 4745.8115234375 2.38
1960 116.03458404541 7157.07080078125 3.59
1961 118.086532592773 152523.0625 76.46
1962 124.039489746094 95420.796875 47.83
1963 124.0751953125 5830.203125 2.92
1964 125.355590820312 2952.05908203125 1.48
1965 127.08674621582 14919.6650390625 7.48
1966 129.065933227539 16939.873046875 8.49
1967 129.102073669434 5174.90893554688 2.59
1968 129.56950378418 3229.58862304688 1.62
1969 131.118225097656 17803.7077636719 8.92
1970 133.050811767578 7192.8984375 3.61
1971 133.060806274414 179811.671875 90.14
1972 138.091178894043 11768.0251464844 5.9
1973 141.065505981445 5540.62353515625 2.78
1974 141.102127075195 18097.263671875 9.07
1975 141.112274169922 3000.49243164062 1.5
1976 143.117965698242 4690.75146484375 2.35
1977 145.060546875 39804.20703125 19.95
1978 154.09748840332 199481.4375 100
1979 154.110397338867 6653.892578125 3.34
1980 155.015762329102 4930.830078125 2.47
1981 155.081466674805 134560.96875 67.46
1982 155.117683410645 9135.45166015625 4.58
1983 155.152099609375 3026.45239257812 1.52
1984 157.133438110352 94024.890625 47.13
1985 158.092193603516 6244.7109375 3.13
1986 169.060424804688 5067.861328125 2.54
1987 170.044631958008 96956.9140625 48.6
1988 172.10791015625 36266.9609375 18.18
1989 178.415512084961 2798.56494140625 1.4
1990 182.092483520508 98820.796875 49.54
1991 182.128387451172 56813.08203125 28.48
1992 183.076568603516 32172.50390625 16.13
1993 183.112602233887 49895.705078125 25.01
1994 185.128265380859 24880.546875 12.47
1995 186.08716583252 24211.0078125 12.14
1996 187.071311950684 88360.20703125 44.29
1997 189.123641967773 17734.556640625 8.89
1998 196.948913574219 2996.55834960938 1.5
1999 200.103057861328 19847.759765625 9.95
2000 200.139114379883 16344.5825195312 8.19
2001 201.124221801758 4613.8994140625 2.31
2002 204.097801208496 76574.49609375 38.39
2003 208.096878051758 5119.6318359375 2.57
2004 210.124572753906 14695.6591796875 7.37
2005 211.107757568359 18789.5859375 9.42
2006 225.123199462891 4797.7587890625 2.41
2007 228.134841918945 26519.537109375 13.29
2008 245.35807800293 3679.95971679688 1.84
2009 255.133773803711 6747.7666015625 3.38
2010 272.159423828125 10641.6845703125 5.33
2011 299.171508789062 68947.8515625 34.56
2012 317.116455078125 4209.64306640625 2.11
2013
2014 RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:NA | adduct:NA
2015 MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627
2016 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034
2017 XCMS groupid (grpid): 415
2018 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
2019 PK$NUM_PEAK: 78
2020 PK$PEAK: m/z int. rel.int.
2021 100.63224029541 2963.869140625 0.4
2022 101.071395874023 149174.751831055 20.26
2023 101.206703186035 3570.3681640625 0.48
2024 102.055271148682 24799.04296875 3.37
2025 108.080657958984 4892.19140625 0.66
2026 108.081634521484 10953.9453125 1.49
2027 110.071514129639 4683.70764160156 0.64
2028 110.096813201904 52555.44140625 7.14
2029 110.366577148438 3414.05200195312 0.46
2030 112.075988769531 35052.5234375 4.76
2031 112.112503051758 26669.7333984375 3.62
2032 112.67554473877 3376.37451171875 0.46
2033 113.071197509766 4852.32629394531 0.66
2034 118.086502075195 21080.421875 2.86
2035 120.065803527832 56865.564453125 7.72
2036 122.827262878418 3484.9326171875 0.47
2037 128.107093811035 220110.3671875 29.89
2038 128.354934692383 3170.56494140625 0.43
2039 129.102348327637 93544.12890625 12.7
2040 130.049980163574 13078.6883544922 1.78
2041 130.086334228516 207334.921875 28.16
2042 131.081161499023 3706.05786132812 0.5
2043 136.075912475586 3415.15625 0.46
2044 138.09105682373 10252.4157714844 1.39
2045 140.070541381836 5268.96630859375 0.72
2046 141.065902709961 4718.63427734375 0.64
2047 142.122779846191 7076.05712890625 0.96
2048 144.102104187012 3472.76672363281 0.47
2049 145.727447509766 2849.14697265625 0.39
2050 146.079727172852 3270.75537109375 0.44
2051 155.117156982422 16230.1065673828 2.2
2052 155.118110656738 19353.3371582031 2.63
2053 155.306137084961 2754.38598632812 0.37
2054 156.076416015625 4794.39697265625 0.65
2055 156.077651977539 3957.36669921875 0.54
2056 156.100448608398 3721.38208007812 0.51
2057 157.097118377686 25811.8729248047 3.51
2058 159.076553344727 9673.98974609375 1.31
2059 165.269470214844 2941.64770507812 0.4
2060 169.59992980957 2906.36572265625 0.39
2061 171.077926635742 3279.56762695312 0.45
2062 173.12837600708 736402.455566406 100
2063 175.107643127441 98712.125 13.4
2064 183.112533569336 5188.830078125 0.7
2065 185.092338562012 8837.73626708984 1.2
2066 185.542449951172 2855.73461914062 0.39
2067 185.871612548828 3396.39013671875 0.46
2068 187.072006225586 5646.04931640625 0.77
2069 187.144203186035 13531.6088867188 1.84
2070 189.085006713867 4207.75341796875 0.57
2071 196.677001953125 3836.27905273438 0.52
2072 201.12349319458 81805.4133300781 11.11
2073 201.141998291016 4870.205078125 0.66
2074 203.102951049805 40584.607421875 5.51
2075 206.069625854492 3313.53002929688 0.45
2076 206.911346435547 3781.48364257812 0.51
2077 207.097984313965 13394.4077148438 1.82
2078 212.083724975586 2866.78637695312 0.39
2079 219.133857727051 27836.3818359375 3.78
2080 221.113983154297 5093.689453125 0.69
2081 224.080978393555 4571.36254882812 0.62
2082 229.116897583008 2883.51318359375 0.39
2083 237.601058959961 2892.41748046875 0.39
2084 241.118682861328 6213.60546875 0.84
2085 258.145965576172 26688.8759765625 3.62
2086 259.127563476562 6199.59521484375 0.84
2087 259.129089355469 6648.86767578125 0.9
2088 263.309234619141 3296.20361328125 0.45
2089 265.652374267578 3211.76806640625 0.44
2090 276.698638916016 3204.525390625 0.44
2091 279.226867675781 3227.61767578125 0.44
2092 291.824340820312 2872.27758789062 0.39
2093 302.170928955078 15033.4965820312 2.04
2094 304.179077148438 2929.642578125 0.4
2095 307.448608398438 2918.53735351562 0.4
2096 320.157135009766 5962.02001953125 0.81
2097 342.055236816406 3642.53344726562 0.49
2098 343.174377441406 4363.37353515625 0.59
2099
2100 RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:NA | adduct:NA
2101 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119
2102 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172
2103 XCMS groupid (grpid): 423
2104 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
2105 PK$NUM_PEAK: 19
2106 PK$PEAK: m/z int. rel.int.
2107 106.13370513916 3051.279296875 31.77
2108 128.50553894043 3386.35693359375 35.26
2109 129.365707397461 3141.83325195312 32.72
2110 137.635299682617 2781.98217773438 28.97
2111 144.017776489258 2624.34545898438 27.33
2112 153.065856933594 2935.0458984375 30.56
2113 155.72932434082 2785.9228515625 29.01
2114 174.750671386719 2664.54467773438 27.75
2115 179.621505737305 2628.43286132812 27.37
2116 190.996322631836 6637.37841796875 69.12
2117 190.997634887695 3309.103515625 34.46
2118 211.282440185547 2709.78198242188 28.22
2119 212.091339111328 2775.75756835938 28.91
2120 222.567947387695 2769.4775390625 28.84
2121 256.982543945312 3841.45336914062 40
2122 305.012542724609 5284.28857421875 55.03
2123 323.039337158203 9602.89892578125 100
2124 344.520050048828 3327.75537109375 34.65
2125 348.558624267578 3066.99365234375 31.94
2126
2127 RECORD_TITLE: MZ:326.1474 | RT:97.7 | grpid:429 | file:NA | adduct:NA
2128 MS$FOCUSED_ION: PRECURSOR_M/Z 326.147406045903
2129 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058
2130 XCMS groupid (grpid): 429
2131 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
2132 PK$NUM_PEAK: 8
2133 PK$PEAK: m/z int. rel.int.
2134 110.071594238281 18136.025390625 100
2135 111.771446228027 2785.8037109375 15.36
2136 117.990272521973 2784.25244140625 15.35
2137 156.076690673828 14272.5439453125 78.7
2138 165.825180053711 2898.11499023438 15.98
2139 202.852157592773 3820.03295898438 21.06
2140 255.132080078125 4374.06005859375 24.12
2141 309.125244140625 6484.82861328125 35.76
2142
2143 RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:NA | adduct:NA
2144 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007
2145 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288
2146 XCMS groupid (grpid): 443
2147 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
2148 PK$NUM_PEAK: 7
2149 PK$PEAK: m/z int. rel.int.
2150 102.055431365967 27022.8269042969 42.2
2151 109.076393127441 4476.58837890625 6.99
2152 130.049758911133 24178.3735351562 37.76
2153 157.133674621582 64029.02734375 100
2154 201.086990356445 60467.7214355469 94.44
2155 219.097457885742 39047.7158203125 60.98
2156 233.113388061523 43867.30859375 68.51
2157
2158 RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:NA | adduct:NA
2159 MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283
2160 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708
2161 XCMS groupid (grpid): 450
2162 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
2163 PK$NUM_PEAK: 52
2164 PK$PEAK: m/z int. rel.int.
2165 102.039459228516 3126.5771484375 1.3
2166 102.055393218994 28924.8486328125 12.03
2167 105.638916015625 2670.29809570312 1.11
2168 115.054626464844 5557.07958984375 2.31
2169 117.057487487793 6078.82861328125 2.53
2170 117.070014953613 3981.421875 1.66
2171 118.06526184082 3313.49340820312 1.38
2172 130.05005645752 4868.30004882812 2.03
2173 130.065113067627 102264.188537598 42.54
2174 130.162689208984 3056.7685546875 1.27
2175 132.071838378906 3012.13842773438 1.25
2176 132.0810546875 102457.63671875 42.63
2177 132.654556274414 3404.462890625 1.42
2178 134.146469116211 3342.78857421875 1.39
2179 142.065338134766 23379.9931640625 9.73
2180 142.121871948242 2997.10668945312 1.25
2181 144.080966949463 95771.9963989258 39.84
2182 146.03205871582 3363.439453125 1.4
2183 148.061050415039 5300.45068359375 2.21
2184 156.029846191406 3091.78295898438 1.29
2185 159.091701507568 240368.406982422 100
2186 160.075492858887 27109.7802734375 11.28
2187 160.094924926758 11488.8818359375 4.78
2188 161.097595214844 4805.8994140625 2
2189 170.059925079346 138106.479553223 57.46
2190 170.158843994141 3004.7626953125 1.25
2191 171.062759399414 3257.57153320312 1.36
2192 172.07551574707 4901.2236328125 2.04
2193 175.081741333008 3287.94970703125 1.37
2194 182.887130737305 3075.35620117188 1.28
2195 185.055725097656 4065.85803222656 1.69
2196 187.143844604492 3390.4921875 1.41
2197 188.070938110352 5657.86596679688 2.35
2198 194.829803466797 3063.95654296875 1.27
2199 200.221343994141 3180.76538085938 1.32
2200 211.62971496582 2979.23071289062 1.24
2201 237.655975341797 2828.33325195312 1.18
2202 237.822662353516 3933.26025390625 1.64
2203 243.971221923828 3058.2705078125 1.27
2204 267.561004638672 3180.29345703125 1.32
2205 271.107147216797 3924.17333984375 1.63
2206 275.105682373047 4434.3291015625 1.84
2207 278.594848632812 3003.77319335938 1.25
2208 290.107940673828 6866.68310546875 2.86
2209 292.225799560547 2910.02954101562 1.21
2210 299.102325439453 15749.515625 6.55
2211 317.112945556641 71396.86328125 29.7
2212 319.119873046875 3982.1943359375 1.66
2213 326.211242675781 3113.96240234375 1.3
2214 331.68310546875 3073.66259765625 1.28
2215 341.972106933594 3192.58032226562 1.33
2216 347.064605712891 3606.46557617188 1.5
2217
2218 RECORD_TITLE: MZ:335.0717 | RT:37.1 | grpid:451 | file:NA | adduct:NA
2219 MS$FOCUSED_ION: PRECURSOR_M/Z 335.071702758472
2220 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878
2221 XCMS groupid (grpid): 451
2222 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
2223 PK$NUM_PEAK: 23
2224 PK$PEAK: m/z int. rel.int.
2225 109.028854370117 77211.3671875 100
2226 112.417579650879 2861.51879882812 3.71
2227 116.994819641113 14928.2919921875 19.33
2228 120.833572387695 2670.53662109375 3.46
2229 124.93717956543 4491.90380859375 5.82
2230 127.038955688477 18605.169921875 24.1
2231 140.010711669922 17025.10546875 22.05
2232 142.948211669922 6705.46044921875 8.68
2233 145.049789428711 6557.4921875 8.49
2234 162.45671081543 3080.2978515625 3.99
2235 163.060287475586 22311.455078125 28.9
2236 164.930374145508 42782.25390625 55.41
2237 173.020812988281 63736.734375 82.55
2238 178.944793701172 22036.150390625 28.54
2239 215.009567260742 14709.431640625 19.05
2240 218.967132568359 51529.28515625 66.74
2241 236.957992553711 29484.544921875 38.19
2242 244.980163574219 4468.62158203125 5.79
2243 261.036590576172 47865.4765625 61.99
2244 273.154998779297 3246.16064453125 4.2
2245 276.924835205078 5296.65771484375 6.86
2246 316.950531005859 7445.36279296875 9.64
2247 335.071899414062 3603.01391601562 4.67
2248
2249 RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:NA | adduct:NA
2250 MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949
2251 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046
2252 XCMS groupid (grpid): 479
2253 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
2254 PK$NUM_PEAK: 40
2255 PK$PEAK: m/z int. rel.int.
2256 101.07145690918 42013.8671875 15.33
2257 102.055435180664 13601.3348388672 4.96
2258 106.050281524658 80382.76171875 29.33
2259 119.081886291504 20982.5908203125 7.66
2260 120.065902709961 36710.8544921875 13.39
2261 129.066047668457 38798.3251953125 14.16
2262 129.102546691895 8172.5771484375 2.98
2263 130.05001449585 32116.1342773438 11.72
2264 131.117923736572 58518.6560058594 21.35
2265 133.06086730957 9769.66430664062 3.56
2266 136.06169128418 84242.04296875 30.74
2267 138.091270446777 17284.3686523438 6.31
2268 142.123107910156 4127.76293945312 1.51
2269 147.076286315918 21140.9025878906 7.71
2270 154.049865722656 16886.4985351562 6.16
2271 155.117904663086 11958.1408691406 4.36
2272 157.061103820801 11410.8273925781 4.16
2273 169.133476257324 36649.73828125 13.37
2274 171.075836181641 15973.2768554688 5.83
2275 173.128398895264 19281.6587524414 7.03
2276 183.112934112549 24968.0172119141 9.11
2277 187.144176483154 35368.5026855469 12.9
2278 195.076560974121 4683.19836425781 1.71
2279 196.144481658936 274085.2265625 100
2280 197.128223419189 174569.551269531 63.69
2281 199.071220397949 22197.138671875 8.1
2282 200.05534362793 19542.0102539062 7.13
2283 200.139255523682 19403.5975341797 7.08
2284 211.107872009277 25114.0581054688 9.16
2285 214.154949188232 99234.4387207031 36.21
2286 216.097702026367 79466.4448242188 28.99
2287 217.081867218018 48405.6391601562 17.66
2288 224.139167785645 42035.3784179688 15.34
2289 225.123352050781 27503.9404296875 10.03
2290 228.134410858154 7447.71801757812 2.72
2291 230.113746643066 16533.8125 6.03
2292 234.108367919922 22634.8635253906 8.26
2293 242.150058746338 21764.7761230469 7.94
2294 329.181488037109 11274.7761230469 4.11
2295 347.136184692383 4085.76953125 1.49
2296
2297 RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:NA | adduct:NA
2298 MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513
2299 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
2300 XCMS groupid (grpid): 488
2301 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
2302 PK$NUM_PEAK: 22
2303 PK$PEAK: m/z int. rel.int.
2304 102.055809020996 3488.69775390625 0.63
2305 105.000898361206 16336.8388671875 2.95
2306 105.978281021118 15852.0971679688 2.87
2307 114.001266479492 4553.93688964844 0.82
2308 117.996013641357 6775.927734375 1.23
2309 120.081104278564 13023.3732910156 2.35
2310 122.027236938477 553120.8125 100
2311 130.050018310547 86552.171875 15.65
2312 131.993957519531 7682.41979980469 1.39
2313 153.065776824951 20146.9638671875 3.64
2314 155.081321716309 13938.3671875 2.52
2315 159.021842956543 3775.62109375 0.68
2316 177.999046325684 83820.31640625 15.15
2317 181.060913085938 10014.1801757812 1.81
2318 185.037879943848 58502.39453125 10.58
2319 195.025619506836 160501.0390625 29.02
2320 199.071537017822 26622.7993164062 4.81
2321 205.994037628174 13038.1251220703 2.36
2322 223.020523071289 75684.09375 13.68
2323 231.043304443359 212588.828125 38.43
2324 289.03076171875 21141.5427246094 3.82
2325 335.036277770996 7863.31567382812 1.42
2326
2327 RECORD_TITLE: MZ:361.1381 | RT:70.6 | grpid:513 | file:NA | adduct:NA
2328 MS$FOCUSED_ION: PRECURSOR_M/Z 361.138129803043
2329 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524
2330 XCMS groupid (grpid): 513
2331 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
2332 PK$NUM_PEAK: 85
2333 PK$PEAK: m/z int. rel.int.
2334 100.039588928223 12111.5087890625 4.67
2335 107.049629211426 4299.3486328125 1.66
2336 110.023170471191 3329.40161132812 1.28
2337 113.107704162598 4920.34716796875 1.9
2338 116.034530639648 7970.45849609375 3.07
2339 116.070457458496 3458.05126953125 1.33
2340 116.985847473145 13577.693359375 5.23
2341 119.073257446289 52893.6640625 20.38
2342 130.049957275391 20132.3671875 7.76
2343 133.060897827148 144405.171875 55.65
2344 134.060043334961 17994.07421875 6.93
2345 134.981506347656 5619.01708984375 2.17
2346 135.068466186523 23966.64453125 9.24
2347 138.09162902832 13969.5419921875 5.38
2348 141.102188110352 37979.31640625 14.64
2349 143.118011474609 7567.67626953125 2.92
2350 147.076568603516 19166.4921875 7.39
2351 155.117233276367 6305.6201171875 2.43
2352 156.102005004883 36974.96875 14.25
2353 158.013305664062 4057.98681640625 1.56
2354 165.070190429688 5099.9306640625 1.97
2355 171.112991333008 4143.97216796875 1.6
2356 173.092239379883 15757.16796875 6.07
2357 179.085739135742 7024.31640625 2.71
2358 181.064788818359 5268.21240234375 2.03
2359 181.101837158203 5614.2802734375 2.16
2360 183.080139160156 12282.3447265625 4.73
2361 183.113555908203 29961.744140625 11.55
2362 184.096923828125 12666.150390625 4.88
2363 187.075881958008 4133.361328125 1.59
2364 187.142852783203 3805.51293945312 1.47
2365 188.072265625 11006.3916015625 4.24
2366 189.04345703125 4672.9296875 1.8
2367 191.085342407227 22742.767578125 8.76
2368 194.072357177734 13341.189453125 5.14
2369 195.080490112305 19792.763671875 7.63
2370 201.123229980469 259482.203125 100
2371 207.079467773438 39465.890625 15.21
2372 209.096343994141 56589.96875 21.81
2373 210.067993164062 4406.3505859375 1.7
2374 211.075164794922 20023.044921875 7.72
2375 213.090377807617 18122.58984375 6.98
2376 215.072402954102 3484.60229492188 1.34
2377 219.079452514648 26361.6953125 10.16
2378 221.060852050781 4412.328125 1.7
2379 222.067459106445 3540.63134765625 1.36
2380 223.074951171875 7758.408203125 2.99
2381 224.080169677734 7972.9208984375 3.07
2382 225.090362548828 25800.498046875 9.94
2383 229.083251953125 3768.3662109375 1.45
2384 229.118225097656 12735.6953125 4.91
2385 230.070190429688 5364.15283203125 2.07
2386 235.075057983398 126146.1484375 48.61
2387 237.090667724609 160906.78125 62.01
2388 239.069213867188 14495.7060546875 5.59
2389 240.101486206055 4774.25439453125 1.84
2390 241.085800170898 46825.71484375 18.05
2391 242.118072509766 7847.2568359375 3.02
2392 248.07975769043 6978.37646484375 2.69
2393 248.124008178711 5452.91552734375 2.1
2394 252.101409912109 75927.4921875 29.26
2395 253.086029052734 26955.53515625 10.39
2396 254.117233276367 172187.140625 66.36
2397 256.095886230469 16094.89453125 6.2
2398 256.129821777344 3579.3505859375 1.38
2399 257.084869384766 6229.66748046875 2.4
2400 263.070037841797 17579.080078125 6.77
2401 265.084991455078 22661.712890625 8.73
2402 269.128082275391 117529.4765625 45.29
2403 270.111968994141 75451.5546875 29.08
2404 271.095458984375 6631.2734375 2.56
2405 280.097412109375 8217.4287109375 3.17
2406 281.081176757812 37312.8984375 14.38
2407 281.109832763672 5784.72265625 2.23
2408 283.096374511719 65701.3984375 25.32
2409 298.107055664062 90345.890625 34.82
2410 299.091491699219 8044.08203125 3.1
2411 300.122497558594 13494.9658203125 5.2
2412 315.133636474609 233480.109375 89.98
2413 316.117401123047 35712.87890625 13.76
2414 319.153411865234 5623.4189453125 2.17
2415 327.087799072266 5716.10888671875 2.2
2416 343.513671875 4175.29833984375 1.61
2417 344.113220214844 18831.517578125 7.26
2418 361.139190673828 34313.515625 13.22
2419
2420 RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:NA | adduct:NA
2421 MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631
2422 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298
2423 XCMS groupid (grpid): 515
2424 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
2425 PK$NUM_PEAK: 28
2426 PK$PEAK: m/z int. rel.int.
2427 101.071460723877 22447.7890625 9.82
2428 102.055389404297 124352.671875 54.37
2429 102.202476501465 3083.99609375 1.35
2430 112.222114562988 3042.80590820312 1.33
2431 116.071235656738 6828.22705078125 2.99
2432 120.06575012207 122754.9296875 53.68
2433 130.049751281738 29039.6904296875 12.7
2434 140.07054901123 11533.4318847656 5.04
2435 142.122718811035 10574.3703613281 4.62
2436 143.118179321289 3994.87170410156 1.75
2437 148.060852050781 4624.80590820312 2.02
2438 152.107116699219 3751.466796875 1.64
2439 154.849838256836 3004.14819335938 1.31
2440 169.06022644043 4621.54443359375 2.02
2441 170.118118286133 7709.37158203125 3.37
2442 185.092147827148 11393.6999511719 4.98
2443 187.144096374512 105053.1640625 45.94
2444 197.129096984863 10520.5854492188 4.6
2445 202.127166748047 4503.88134765625 1.97
2446 213.086868286133 78922.734375 34.51
2447 215.138969421387 228697.65625 100
2448 231.097595214844 136025.984375 59.48
2449 231.119110107422 6252.3779296875 2.73
2450 231.143371582031 3239.9208984375 1.42
2451 238.79475402832 3672.62524414062 1.61
2452 242.328903198242 3181.13891601562 1.39
2453 243.1337890625 47365.04296875 20.71
2454 249.107627868652 8284.73291015625 3.62
2455
2456 RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:NA | adduct:NA
2457 MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281
2458 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042
2459 XCMS groupid (grpid): 518
2460 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
2461 PK$NUM_PEAK: 20
2462 PK$PEAK: m/z int. rel.int.
2463 100.313407897949 6955.587890625 2.25
2464 103.620452880859 5906.43359375 1.91
2465 119.049404144287 67519.607421875 21.83
2466 120.495223999023 7355.00341796875 2.38
2467 123.0442237854 108176.8671875 34.98
2468 124.589881896973 6751.685546875 2.18
2469 136.075706481934 309278.046875 100
2470 147.044059753418 50436.212890625 16.31
2471 152.85009765625 7171.017578125 2.32
2472 160.325393676758 6112.95458984375 1.98
2473 165.054527282715 239925.640625 77.58
2474 182.081161499023 135656.0546875 43.86
2475 215.139312744141 8024.45361328125 2.59
2476 216.112907409668 12928.3149414062 4.18
2477 216.143112182617 8893.7724609375 2.88
2478 246.316207885742 5869.61962890625 1.9
2479 253.381652832031 6271.06396484375 2.03
2480 351.907806396484 7833.08203125 2.53
2481 353.493469238281 6891.98046875 2.23
2482 362.615264892578 7317.9599609375 2.37
2483
2484 RECORD_TITLE: MZ:369.1509 | RT:118.6 | grpid:537 | file:NA | adduct:NA
2485 MS$FOCUSED_ION: PRECURSOR_M/Z 369.150928816373
2486 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076
2487 XCMS groupid (grpid): 537
2488 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
2489 PK$NUM_PEAK: 5
2490 PK$PEAK: m/z int. rel.int.
2491 113.532424926758 3462.68896484375 100
2492 117.139762878418 3111.56518554688 89.86
2493 141.411041259766 2775.10424804688 80.14
2494 159.579620361328 2853.40112304688 82.4
2495 165.934677124023 2729.99926757812 78.84
2496
2497 RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:NA | adduct:NA
2498 MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947
2499 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368
2500 XCMS groupid (grpid): 551
2501 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
2502 PK$NUM_PEAK: 23
2503 PK$PEAK: m/z int. rel.int.
2504 101.071403503418 12982.2459716797 22.05
2505 102.055458068848 19944.7926025391 33.88
2506 116.034637451172 3510.90710449219 5.96
2507 129.066040039062 10699.6577148438 18.18
2508 129.102325439453 13277.869140625 22.56
2509 130.049957275391 58865.9428710938 100
2510 130.086296081543 5697.1201171875 9.68
2511 133.060848236084 14135.4111328125 24.01
2512 134.044826507568 12062.333984375 20.49
2513 138.091274261475 4080.06127929688 6.93
2514 141.102306365967 11987.3245849609 20.36
2515 147.076362609863 49614.8515625 84.28
2516 148.060459136963 4352.32922363281 7.39
2517 155.117980957031 10163.3474121094 17.27
2518 183.11319732666 11204.8664550781 19.03
2519 187.107566833496 30181.8891601562 51.27
2520 196.144451141357 15253.4743652344 25.91
2521 197.128623962402 19183.3891601562 32.59
2522 200.139324188232 15710.8400878906 26.69
2523 201.123405456543 35459.3984375 60.24
2524 215.139488220215 23211.8754882812 39.43
2525 229.118267059326 6735.91967773438 11.44
2526 244.092918395996 9322.70654296875 15.84
2527
2528 RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:NA | adduct:NA
2529 MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203
2530 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768
2531 XCMS groupid (grpid): 596
2532 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
2533 PK$NUM_PEAK: 29
2534 PK$PEAK: m/z int. rel.int.
2535 102.766708374023 3929.609375 7.5
2536 117.806762695312 3366.19604492188 6.43
2537 118.686012268066 3622.3388671875 6.91
2538 123.743171691895 3217.89379882812 6.14
2539 125.071136474609 12022.4211425781 22.95
2540 128.317962646484 2899.56469726562 5.53
2541 136.075866699219 23457.38671875 44.78
2542 142.836349487305 3245.5166015625 6.2
2543 147.454162597656 3399.47290039062 6.49
2544 151.377349853516 3015.4287109375 5.76
2545 155.045272827148 3647.17114257812 6.96
2546 165.054244995117 5754.60986328125 10.98
2547 167.081008911133 6179.26220703125 11.8
2548 167.082138061523 5944.7177734375 11.35
2549 175.066543579102 3524.22631835938 6.73
2550 182.081329345703 4438.41357421875 8.47
2551 185.092002868652 52388.046875 100
2552 196.059860229492 4624.06640625 8.83
2553 196.061447143555 4606.38916015625 8.79
2554 211.785034179688 3312.98022460938 6.32
2555 213.086883544922 6513.75048828125 12.43
2556 243.112808227539 6943.72216796875 13.25
2557 243.903228759766 3231.54345703125 6.17
2558 279.134262084961 20368.2421875 38.88
2559 317.111999511719 7535.61669921875 14.38
2560 317.114227294922 13560.7890625 25.89
2561 359.123138427734 5193.3125 9.91
2562 359.126098632812 3799.70556640625 7.25
2563 394.346771240234 3509.42309570312 6.7
2564
2565 RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:NA | adduct:NA
2566 MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436
2567 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226
2568 XCMS groupid (grpid): 612
2569 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
2570 PK$NUM_PEAK: 46
2571 PK$PEAK: m/z int. rel.int.
2572 100.988891601562 43947.080078125 1.04
2573 101.309761047363 3056.51245117188 0.07
2574 108.061096191406 3763.66381835938 0.09
2575 109.599235534668 2997.06420898438 0.07
2576 116.995037078857 111392.933898926 2.63
2577 123.777450561523 8107.2958984375 0.19
2578 124.999862670898 51841.46484375 1.22
2579 136.999862670898 251506.359375 5.93
2580 140.010749816895 95939.6484375 2.26
2581 140.450241088867 8842.6044921875 0.21
2582 140.528503417969 8499.00390625 0.2
2583 141.789901733398 3405.86743164062 0.08
2584 155.010334014893 4240725.03125 100
2585 156.013954162598 17596.9311523438 0.41
2586 157.014739990234 87486.65625 2.06
2587 159.085784912109 3452.07983398438 0.08
2588 169.349212646484 3243.4013671875 0.08
2589 173.020824432373 353005.354003906 8.32
2590 173.036026000977 18195.396484375 0.43
2591 173.584411621094 3040.2529296875 0.07
2592 175.025650024414 10171.7297363281 0.24
2593 178.950508117676 33158.3759765625 0.78
2594 193.485229492188 3269.10034179688 0.08
2595 195.501876831055 7862.93017578125 0.19
2596 196.037071228027 49913.736328125 1.18
2597 201.402801513672 7493.45556640625 0.18
2598 211.036575317383 265732.752563477 6.27
2599 213.039443969727 4484.9384765625 0.11
2600 213.640502929688 9425.62890625 0.22
2601 216.965675354004 142565.0078125 3.36
2602 222.872299194336 7800.2646484375 0.18
2603 229.047023773193 386616.955200195 9.12
2604 229.070068359375 19001.33984375 0.45
2605 231.051681518555 5354.7197265625 0.13
2606 234.976566314697 479061.331665039 11.3
2607 236.981048583984 5037.50830078125 0.12
2608 247.057487487793 131127.1796875 3.09
2609 254.277374267578 4000.4482421875 0.09
2610 257.992340087891 16358.1513671875 0.39
2611 291.002975463867 203816.6875 4.81
2612 309.013046264648 24559.9672851562 0.58
2613 311.400085449219 10430.2568359375 0.25
2614 364.542114257812 7702.04541015625 0.18
2615 373.381866455078 3680.00122070312 0.09
2616 376.881713867188 8704.376953125 0.21
2617 404.745391845703 7731.3017578125 0.18
2618
2619 RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:NA | adduct:NA
2620 MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703
2621 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204
2622 XCMS groupid (grpid): 618
2623 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
2624 PK$NUM_PEAK: 12
2625 PK$PEAK: m/z int. rel.int.
2626 136.051010131836 4214.84375 1.59
2627 136.061767578125 170576.3046875 64.29
2628 137.045783996582 265340.859375 100
2629 149.350723266602 2960.25122070312 1.12
2630 152.028915405273 3706.61962890625 1.4
2631 155.559341430664 3138.55590820312 1.18
2632 176.857574462891 3244.943359375 1.22
2633 191.558868408203 3635.75805664062 1.37
2634 207.745498657227 2866.4462890625 1.08
2635 215.409362792969 3903.9443359375 1.47
2636 254.295944213867 4236.8359375 1.6
2637 305.455352783203 3670.34033203125 1.38
2638
2639 RECORD_TITLE: MZ:407.2046 | RT:72.2 | grpid:625 | file:NA | adduct:NA
2640 MS$FOCUSED_ION: PRECURSOR_M/Z 407.204554471595
2641 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048
2642 XCMS groupid (grpid): 625
2643 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
2644 PK$NUM_PEAK: 31
2645 PK$PEAK: m/z int. rel.int.
2646 102.055419921875 29241.109375 5.9
2647 104.053215026855 36839.7578125 7.44
2648 109.02864074707 18452.52734375 3.72
2649 111.270988464355 3561.50805664062 0.72
2650 116.052536010742 3233.939453125 0.65
2651 116.070777893066 13699.947265625 2.77
2652 126.055152893066 96099.703125 19.4
2653 127.451728820801 3604.42553710938 0.73
2654 130.050262451172 4331.92431640625 0.87
2655 132.102096557617 40127.29296875 8.1
2656 138.054977416992 495429.3125 100
2657 143.08235168457 5169.75390625 1.04
2658 144.0654296875 110722.25 22.35
2659 144.076126098633 5807.7001953125 1.17
2660 159.075912475586 12614.484375 2.55
2661 161.074722290039 4780.4208984375 0.96
2662 163.027908325195 3617.16259765625 0.73
2663 168.065414428711 104829.1171875 21.16
2664 171.076583862305 7918.15283203125 1.6
2665 173.12809753418 6250.19384765625 1.26
2666 179.168167114258 3541.37573242188 0.71
2667 186.075805664062 92374.96875 18.65
2668 187.071105957031 19836.36328125 4
2669 189.06901550293 20552.5390625 4.15
2670 189.086181640625 6041.65234375 1.22
2671 201.086990356445 23055.71875 4.65
2672 270.140502929688 3485.42749023438 0.7
2673 276.108459472656 36373.86328125 7.34
2674 293.534423828125 3759.82836914062 0.76
2675 302.942840576172 3783.8955078125 0.76
2676 344.885498046875 3337.09936523438 0.67
2677
2678 RECORD_TITLE: MZ:414.2346 | RT:113.6 | grpid:641 | file:NA | adduct:NA
2679 MS$FOCUSED_ION: PRECURSOR_M/Z 414.234577223874
2680 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
2681 XCMS groupid (grpid): 641
2682 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
2683 PK$NUM_PEAK: 11
2684 PK$PEAK: m/z int. rel.int.
2685 101.072120666504 3460.662109375 2.89
2686 130.050003051758 23700.412109375 19.76
2687 143.118316650391 6467.0634765625 5.39
2688 147.076400756836 57435.73046875 47.89
2689 171.114654541016 3607.89379882812 3.01
2690 187.107620239258 12488.6435546875 10.41
2691 212.347091674805 2953.01245117188 2.46
2692 227.102462768555 13762.5078125 11.47
2693 244.129257202148 119940.1875 100
2694 291.886047363281 3740.046875 3.12
2695 299.767974853516 4064.77465820312 3.39
2696
2697 RECORD_TITLE: MZ:417.2097 | RT:77.5 | grpid:651 | file:NA | adduct:NA
2698 MS$FOCUSED_ION: PRECURSOR_M/Z 417.20974572592
2699 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424
2700 XCMS groupid (grpid): 651
2701 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
2702 PK$NUM_PEAK: 50
2703 PK$PEAK: m/z int. rel.int.
2704 101.071632385254 21183.01171875 8.79
2705 110.024345397949 4356.50732421875 1.81
2706 115.050491333008 95092.8828125 39.44
2707 115.058029174805 5113.0302734375 2.12
2708 125.035163879395 3798.44970703125 1.58
2709 128.03466796875 7057.6240234375 2.93
2710 129.066192626953 14344.888671875 5.95
2711 132.076797485352 241117.15625 100
2712 136.039596557617 19952.20703125 8.27
2713 138.091293334961 7483.42236328125 3.1
2714 139.050628662109 14222.2255859375 5.9
2715 139.131530761719 3395.9853515625 1.41
2716 153.06575012207 6803.0126953125 2.82
2717 156.076614379883 6305.38037109375 2.62
2718 164.034301757812 8484.1953125 3.52
2719 167.044952392578 8397.5390625 3.48
2720 170.983276367188 3608.68090820312 1.5
2721 181.060546875 27577.30859375 11.44
2722 182.129257202148 23290.46875 9.66
2723 183.112838745117 27057.6171875 11.22
2724 183.282043457031 3755.23095703125 1.56
2725 184.071365356445 23913.513671875 9.92
2726 185.092208862305 13970.9443359375 5.79
2727 198.087966918945 5590.96142578125 2.32
2728 201.086441040039 5095.77099609375 2.11
2729 209.055572509766 59876.9453125 24.83
2730 211.107772827148 12975.3623046875 5.38
2731 213.087799072266 5400.66064453125 2.24
2732 215.114074707031 5145.68017578125 2.13
2733 220.108795166016 14700.2373046875 6.1
2734 221.093078613281 4728.6259765625 1.96
2735 226.082061767578 96564.5859375 40.05
2736 226.604354858398 3716.79638671875 1.54
2737 237.134994506836 4390.27392578125 1.82
2738 238.118011474609 13940.3623046875 5.78
2739 243.108535766602 103141.328125 42.78
2740 263.102355957031 24783.052734375 10.28
2741 266.114227294922 19456.26953125 8.07
2742 279.144805908203 32799.67578125 13.6
2743 280.128326416016 29510.955078125 12.24
2744 283.140472412109 6341.9501953125 2.63
2745 285.156372070312 5746.60009765625 2.38
2746 303.174591064453 3790.90161132812 1.57
2747 304.180053710938 17383.96875 7.21
2748 308.125305175781 15675.556640625 6.5
2749 324.118499755859 8504.177734375 3.53
2750 325.152770996094 6104.4619140625 2.53
2751 342.175933837891 6313.189453125 2.62
2752 372.336669921875 3619.55493164062 1.5
2753 382.172210693359 4940.5458984375 2.05
2754
2755 RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:NA | adduct:NA
2756 MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018
2757 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322
2758 XCMS groupid (grpid): 661
2759 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
2760 PK$NUM_PEAK: 19
2761 PK$PEAK: m/z int. rel.int.
2762 102.055618286133 3558.69995117188 16.65
2763 120.080558776855 4530.3798828125 21.19
2764 120.081420898438 3910.62768554688 18.29
2765 132.102210998535 3878.61560058594 18.14
2766 139.996002197266 3161.169921875 14.79
2767 152.552886962891 3656.74609375 17.1
2768 164.107551574707 5284.36694335938 24.72
2769 169.504211425781 3314.57250976562 15.5
2770 174.759521484375 3360.31762695312 15.72
2771 230.140182495117 3358.00244140625 15.71
2772 241.255187988281 3994.02172851562 18.68
2773 243.135665893555 3991.35827636719 18.67
2774 244.20588684082 3930.2548828125 18.38
2775 267.45654296875 4267.03759765625 19.96
2776 339.154739379883 21379.2734375 100
2777 387.176788330078 4423.681640625 20.69
2778 404.268035888672 3815.27880859375 17.85
2779 438.548736572266 3631.70874023438 16.99
2780 442.898986816406 3885.36962890625 18.17
2781
2782 RECORD_TITLE: MZ:423.1908 | RT:84.2 | grpid:664 | file:NA | adduct:NA
2783 MS$FOCUSED_ION: PRECURSOR_M/Z 423.190755443941
2784 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802
2785 XCMS groupid (grpid): 664
2786 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
2787 PK$NUM_PEAK: 25
2788 PK$PEAK: m/z int. rel.int.
2789 101.071411132812 46732.83203125 5.16
2790 102.055374145508 88983.625 9.83
2791 103.054443359375 24983.80859375 2.76
2792 105.530052185059 3419.52978515625 0.38
2793 110.183616638184 3628.88647460938 0.4
2794 120.081016540527 905217.25 100
2795 129.066268920898 31941.962890625 3.53
2796 130.049987792969 396376.3125 43.79
2797 131.049407958984 5914.91162109375 0.65
2798 147.076416015625 280807.375 31.02
2799 172.265274047852 3955.26342773438 0.44
2800 186.091079711914 48435.109375 5.35
2801 195.076812744141 14915.5986328125 1.65
2802 204.101287841797 5574.19091796875 0.62
2803 206.006805419922 3512.30712890625 0.39
2804 213.086929321289 7143.0380859375 0.79
2805 223.071517944336 24099.07421875 2.66
2806 231.111724853516 4500.54296875 0.5
2807 240.097366333008 25176.005859375 2.78
2808 241.081497192383 67114.1484375 7.41
2809 249.123306274414 153377.234375 16.94
2810 258.108184814453 74684.1171875 8.25
2811 276.116180419922 4201.1201171875 0.46
2812 277.118377685547 22414.9140625 2.48
2813 410.809265136719 3803.65478515625 0.42
2814
2815 RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:NA | adduct:NA
2816 MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444
2817 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434
2818 XCMS groupid (grpid): 678
2819 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
2820 PK$NUM_PEAK: 58
2821 PK$PEAK: m/z int. rel.int.
2822 100.022125244141 4625.44140625 0.65
2823 100.719017028809 3763.74951171875 0.53
2824 107.576271057129 4735.4990234375 0.67
2825 109.076524734497 20480.990234375 2.88
2826 110.071723937988 14743.712890625 2.07
2827 110.401245117188 3418.24340820312 0.48
2828 112.021869659424 79995.734375 11.25
2829 113.366981506348 3165.77563476562 0.45
2830 114.024883270264 11422.1201171875 1.61
2831 114.037574768066 11824.7127685547 1.66
2832 115.541198730469 3385.00244140625 0.48
2833 121.469749450684 3152.97924804688 0.44
2834 122.071641921997 6516.54113769531 0.92
2835 126.233474731445 3327.49194335938 0.47
2836 126.549896240234 3256.05395507812 0.46
2837 127.032583236694 471138.859375 66.29
2838 128.040386199951 710760.3125 100
2839 129.048183441162 57302.4111328125 8.06
2840 129.066558837891 4622.013671875 0.65
2841 131.77490234375 3932.56909179688 0.55
2842 136.077072143555 5147.11962890625 0.72
2843 136.087074279785 21517.296875 3.03
2844 137.094879150391 32409.6010742188 4.56
2845 138.102600097656 28306.8862304688 3.98
2846 139.032386779785 77151.568359375 10.85
2847 140.118263244629 5251.27661132812 0.74
2848 140.147064208984 3347.60473632812 0.47
2849 141.048042297363 143646.43359375 20.21
2850 142.019592285156 3923.31298828125 0.55
2851 145.079452514648 3976.85620117188 0.56
2852 155.081253051758 34531.5834960938 4.86
2853 155.081878662109 42803.56640625 6.02
2854 156.059150695801 3940.05224609375 0.55
2855 158.311553955078 3326.94677734375 0.47
2856 160.029987335205 27621.7407226562 3.89
2857 160.364395141602 3934.6845703125 0.55
2858 164.081844329834 6884.97021484375 0.97
2859 167.027667999268 9330.1650390625 1.31
2860 168.059448242188 6491.17895507812 0.91
2861 169.067504882812 5221.84265136719 0.73
2862 170.07458114624 154369.56640625 21.72
2863 182.092395782471 375700.375 52.86
2864 184.108131408691 22535.6166992188 3.17
2865 185.037769317627 83031.794921875 11.68
2866 192.237030029297 4258.80029296875 0.6
2867 200.7451171875 3717.48681640625 0.52
2868 208.914321899414 3762.73291015625 0.53
2869 212.58805847168 3808.69091796875 0.54
2870 214.06413269043 40119.607421875 5.64
2871 215.071594238281 30723.140625 4.32
2872 215.072902679443 19633.1513671875 2.76
2873 216.080024719238 240310.37890625 33.81
2874 217.347595214844 4307.0146484375 0.61
2875 220.97737121582 4221.736328125 0.59
2876 328.149810791016 4235.30517578125 0.6
2877 429.137390136719 48311.54296875 6.8
2878 429.18994140625 6761.64990234375 0.95
2879 443.335296630859 3914.4736328125 0.55
2880
2881 RECORD_TITLE: MZ:436.215 | RT:113.6 | grpid:699 | file:NA | adduct:NA
2882 MS$FOCUSED_ION: PRECURSOR_M/Z 436.215002909334
2883 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328
2884 XCMS groupid (grpid): 699
2885 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
2886 PK$NUM_PEAK: 10
2887 PK$PEAK: m/z int. rel.int.
2888 114.550689697266 3498.04321289062 3.12
2889 126.055046081543 4136.9013671875 3.69
2890 198.05632019043 3261.10668945312 2.91
2891 211.105438232422 20831.2734375 18.6
2892 238.933578491211 3566.369140625 3.18
2893 308.157409667969 49625.7265625 44.32
2894 308.725555419922 3355.22119140625 3
2895 391.194641113281 36035.12109375 32.18
2896 419.187896728516 22114.62890625 19.75
2897 436.216918945312 111983.46875 100
2898
2899 RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:NA | adduct:NA
2900 MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482
2901 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066
2902 XCMS groupid (grpid): 705
2903 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
2904 PK$NUM_PEAK: 21
2905 PK$PEAK: m/z int. rel.int.
2906 101.581962585449 3264.87109375 10.2
2907 116.071166992188 3482.65063476562 10.88
2908 132.101989746094 22861.818359375 71.43
2909 140.506622314453 3661.59790039062 11.44
2910 147.764419555664 3555.626953125 11.11
2911 166.32194519043 3513.9169921875 10.98
2912 173.128684997559 15047.4008789062 47.02
2913 190.630355834961 3462.4130859375 10.82
2914 219.13419342041 18938.3564453125 59.17
2915 223.021774291992 3237.18212890625 10.11
2916 237.121078491211 10533.7990722656 32.91
2917 241.07926940918 10459.0668945312 32.68
2918 272.117065429688 3352.75439453125 10.48
2919 272.986541748047 3474.1796875 10.86
2920 298.806793212891 3269.32861328125 10.21
2921 319.409149169922 3631.1552734375 11.35
2922 328.813140869141 3904.8525390625 12.2
2923 338.132110595703 21197.6826171875 66.23
2924 434.605041503906 3691.54809570312 11.53
2925 437.200073242188 32005.328125 100
2926 437.202575683594 31969.298828125 99.89
2927
2928 RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:NA | adduct:NA
2929 MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994
2930 AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446
2931 XCMS groupid (grpid): 739
2932 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
2933 PK$NUM_PEAK: 9
2934 PK$PEAK: m/z int. rel.int.
2935 102.97029876709 3784.47021484375 8.69
2936 104.049896240234 3122.90185546875 7.17
2937 116.335182189941 3076.12817382812 7.07
2938 116.576026916504 2942.82885742188 6.76
2939 173.128524780273 11933.6540527344 27.41
2940 183.460662841797 3233.1337890625 7.43
2941 242.185913085938 4649.87841796875 10.68
2942 431.172515869141 3883.38818359375 8.92
2943 452.189651489258 43539.763671875 100
2944
2945 RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:NA | adduct:NA
2946 MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101
2947 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544
2948 XCMS groupid (grpid): 757
2949 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
2950 PK$NUM_PEAK: 10
2951 PK$PEAK: m/z int. rel.int.
2952 108.938446044922 3487.57153320312 0.24
2953 110.10814666748 3973.40063476562 0.28
2954 112.037200927734 64088.408203125 4.45
2955 143.304336547852 4037.703125 0.28
2956 150.591278076172 5008.4482421875 0.35
2957 153.052314758301 41625.958984375 2.89
2958 194.078971862793 5477.90405273438 0.38
2959 224.089454650879 63665.341796875 4.42
2960 242.099769592285 1441747.6875 100
2961 483.839416503906 4609.6552734375 0.32
2962
2963 RECORD_TITLE: MZ:462.2212 | RT:57.7 | grpid:759 | file:NA | adduct:NA
2964 MS$FOCUSED_ION: PRECURSOR_M/Z 462.22122959389
2965 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356
2966 XCMS groupid (grpid): 759
2967 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
2968 PK$NUM_PEAK: 33
2969 PK$PEAK: m/z int. rel.int.
2970 102.055290222168 25408.091796875 7.69
2971 114.073616027832 4833.80419921875 1.46
2972 115.087074279785 4629.81689453125 1.4
2973 116.070701599121 7154.1357421875 2.16
2974 118.086708068848 16256.9169921875 4.92
2975 120.065902709961 45274.0078125 13.7
2976 127.086898803711 6351.52294921875 1.92
2977 129.102325439453 330451.9375 100
2978 130.050109863281 20902.541015625 6.33
2979 139.086563110352 4282.58251953125 1.3
2980 141.065887451172 19794.552734375 5.99
2981 143.081634521484 4180.470703125 1.27
2982 145.060836791992 12183.693359375 3.69
2983 155.082183837891 6239.6240234375 1.89
2984 155.117782592773 16064.8671875 4.86
2985 157.097106933594 126526.3125 38.29
2986 159.076431274414 88771.7109375 26.86
2987 169.824691772461 3394.9814453125 1.03
2988 173.09196472168 47060.4453125 14.24
2989 175.107482910156 14841.31640625 4.49
2990 183.076766967773 6105.44970703125 1.85
2991 183.113021850586 14382.08203125 4.35
2992 187.071426391602 43003.76171875 13.01
2993 187.107849121094 41273.53125 12.49
2994 191.102890014648 6334.61572265625 1.92
2995 215.102142333984 27825.716796875 8.42
2996 252.097564697266 4154.2255859375 1.26
2997 262.139984130859 4305.97509765625 1.3
2998 270.107604980469 18771.7109375 5.68
2999 272.124145507812 107939.2109375 32.66
3000 274.102722167969 5811.99951171875 1.76
3001 288.119079589844 46286.41015625 14.01
3002 359.028900146484 14643.9267578125 4.43
3003
3004 RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:NA | adduct:NA
3005 MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819
3006 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
3007 XCMS groupid (grpid): 787
3008 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
3009 PK$NUM_PEAK: 35
3010 PK$PEAK: m/z int. rel.int.
3011 102.055366516113 21051.8110351562 10.42
3012 102.06177520752 3275.78784179688 1.62
3013 103.278198242188 3364.96044921875 1.67
3014 103.568260192871 3338.787109375 1.65
3015 109.02855682373 5442.65234375 2.69
3016 112.885681152344 3330.005859375 1.65
3017 116.070863723755 19604.572265625 9.7
3018 117.074157714844 4382.4052734375 2.17
3019 126.054988861084 42696.5297851562 21.13
3020 127.058540344238 15406.0958251953 7.63
3021 130.050010681152 17191.7501220703 8.51
3022 131.052932739258 3582.9775390625 1.77
3023 138.054950714111 202033.9140625 100
3024 139.058448791504 100415.36328125 49.7
3025 144.065536499023 52288.6015625 25.88
3026 145.068897247314 22610.4614257812 11.19
3027 148.060371398926 65520.4560546875 32.43
3028 149.063915252686 19582.2504882812 9.69
3029 164.992126464844 3413.22827148438 1.69
3030 168.065673828125 34472.0927734375 17.06
3031 169.069103240967 22984.6337890625 11.38
3032 186.076126098633 28176.646484375 13.95
3033 187.079540252686 18965.4482421875 9.39
3034 199.405822753906 3979.18115234375 1.97
3035 218.489898681641 3360.4560546875 1.66
3036 241.122634887695 3873.60595703125 1.92
3037 259.666381835938 4058.85961914062 2.01
3038 267.132629394531 3835.806640625 1.9
3039 276.075790405273 5173.6982421875 2.56
3040 292.791442871094 3937.0400390625 1.95
3041 301.13948059082 13626.3889160156 6.74
3042 302.142250061035 25419.3266601562 12.58
3043 360.640808105469 4196.35400390625 2.08
3044 396.660095214844 3955.03051757812 1.96
3045 480.125091552734 3905.12133789062 1.93
3046
3047 RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:NA | adduct:NA
3048 MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989
3049 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418
3050 XCMS groupid (grpid): 812
3051 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
3052 PK$NUM_PEAK: 7
3053 PK$PEAK: m/z int. rel.int.
3054 103.690208435059 5716.66162109375 0.05
3055 112.050846099854 11784687 100
3056 174.621200561523 5244.80419921875 0.04
3057 200.266555786133 5990.37744140625 0.05
3058 244.092681884766 114135.3828125 0.97
3059 294.906677246094 6473.75732421875 0.05
3060 448.8837890625 6051.86181640625 0.05
3061
3062 RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:NA | adduct:NA
3063 MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669
3064 AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528
3065 XCMS groupid (grpid): 830
3066 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
3067 PK$NUM_PEAK: 43
3068 PK$PEAK: m/z int. rel.int.
3069 101.02392578125 4665.49853515625 0.46
3070 102.055374145508 147275.96875 14.46
3071 102.392883300781 3496.21337890625 0.34
3072 108.04434967041 4591.63720703125 0.45
3073 108.044906616211 7338.142578125 0.72
3074 109.028678894043 35977.96484375 3.53
3075 110.060516357422 4515.4990234375 0.44
3076 112.050483703613 5202.08544921875 0.51
3077 114.055294036865 8047.6591796875 0.79
3078 116.070938110352 148026.921875 14.53
3079 126.055130004883 383223.53125 37.62
3080 127.039051055908 19638.7255859375 1.93
3081 130.049903869629 124625.0859375 12.23
3082 131.064346313477 4367.2939453125 0.43
3083 133.538024902344 3557.1923828125 0.35
3084 134.355972290039 4310.93603515625 0.42
3085 136.169921875 4170.79638671875 0.41
3086 138.054985046387 1018626.90625 100
3087 140.379119873047 4150.32763671875 0.41
3088 144.054061889648 6955.7412109375 0.68
3089 144.065574645996 275421.6875 27.04
3090 148.060394287109 523997.53125 51.44
3091 150.054046630859 3918.6318359375 0.38
3092 168.051147460938 6748.05224609375 0.66
3093 168.065574645996 174448.5546875 17.13
3094 186.076110839844 123347.046875 12.11
3095 197.289779663086 4408.47607421875 0.43
3096 219.097625732422 8514.79125976562 0.84
3097 230.102722167969 7866.95288085938 0.77
3098 239.558517456055 4159.935546875 0.41
3099 258.096481323242 12516.89453125 1.23
3100 285.323272705078 4496.87939453125 0.44
3101 291.116821289062 6737.97021484375 0.66
3102 291.118927001953 8675.626953125 0.85
3103 301.107269287109 5462.4970703125 0.54
3104 301.139266967773 89015.59375 8.74
3105 302.220367431641 3734.84155273438 0.37
3106 319.864624023438 4290.947265625 0.42
3107 329.133895874023 12967.8857421875 1.27
3108 332.25048828125 4750.3056640625 0.47
3109 342.581665039062 3982.03881835938 0.39
3110 376.824645996094 3809.353515625 0.37
3111 426.685913085938 4104.65283203125 0.4
3112
3113 RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:NA | adduct:NA
3114 MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313
3115 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672
3116 XCMS groupid (grpid): 840
3117 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
3118 PK$NUM_PEAK: 45
3119 PK$PEAK: m/z int. rel.int.
3120 101.778099060059 3795.03295898438 0.42
3121 106.049766540527 6611.89404296875 0.74
3122 109.610725402832 3484.1552734375 0.39
3123 110.071098327637 19380.7294921875 2.16
3124 113.020816802979 9337.1875 1.04
3125 126.054611206055 5812.5556640625 0.65
3126 127.031745910645 4190.18701171875 0.47
3127 136.075546264648 26832.8837890625 2.99
3128 137.078796386719 9176.759765625 1.02
3129 138.054496765137 22557.607421875 2.51
3130 148.036193847656 6227.35693359375 0.69
3131 159.81298828125 3442.19995117188 0.38
3132 167.347625732422 4180.2548828125 0.47
3133 170.04133605957 5330.70458984375 0.59
3134 180.837631225586 3948.50952148438 0.44
3135 184.057907104492 8015.86474609375 0.89
3136 186.075622558594 4476.88330078125 0.5
3137 188.469665527344 3955.94091796875 0.44
3138 195.686859130859 3936.31909179688 0.44
3139 200.988327026367 3759.4541015625 0.42
3140 208.058097839355 58436.056640625 6.5
3141 210.997604370117 4414.2978515625 0.49
3142 214.955703735352 4026.87036132812 0.45
3143 226.046966552734 7511.52294921875 0.84
3144 226.068435668945 146951.8125 16.35
3145 236.147369384766 6149.79077148438 0.68
3146 241.538787841797 4289.0048828125 0.48
3147 244.78190612793 4454.5654296875 0.5
3148 276.721008300781 3612.77392578125 0.4
3149 279.0947265625 24795.88671875 2.76
3150 296.157531738281 4649.9521484375 0.52
3151 297.103424072266 4021.5634765625 0.45
3152 298.089447021484 615103.03125 68.43
3153 308.5830078125 4018.92358398438 0.45
3154 311.841857910156 3540.38208007812 0.39
3155 313.098754882812 4193.3427734375 0.47
3156 323.121139526367 466568.765625 51.91
3157 351.116027832031 196796 21.89
3158 368.141418457031 7687.5947265625 0.86
3159 368.143646240234 8117.44580078125 0.9
3160 369.124267578125 5257.81591796875 0.58
3161 369.126586914062 886075.9375 98.58
3162 452.164505004883 53825.01953125 5.99
3163 480.157821655273 18973.7768554688 2.11
3164 498.169242858887 898832.592529297 100
3165
3166 RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:NA | adduct:NA
3167 MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464
3168 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086
3169 XCMS groupid (grpid): 843
3170 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_inter' msPurity version:1.12.0
3171 PK$NUM_PEAK: 9
3172 PK$PEAK: m/z int. rel.int.
3173 110.034912109375 5403.05908203125 0.28
3174 118.086486816406 5748.27075195312 0.3
3175 119.035583496094 4770.26611328125 0.25
3176 137.045799255371 1940576.6875 100
3177 143.80290222168 3752.88916015625 0.19
3178 185.164245605469 6015.66552734375 0.31
3179 188.177719116211 3627.47534179688 0.19
3180 231.170310974121 77430.171875 3.99
3181 473.909973144531 4030.2705078125 0.21
3182