Mercurial > repos > computational-metabolomics > mspurity_flagremove
comparison test-data/createMSP_output_av_all.msp @ 0:5d0461edc7fd draft
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit cb903cd93f9378cfb5eeb68512a54178dcea7bbc-dirty"
author | computational-metabolomics |
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date | Wed, 27 Nov 2019 12:40:15 -0500 |
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-1:000000000000 | 0:5d0461edc7fd |
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1 RECORD_TITLE: MZ:112.0508 | RT:67.5 | grpid:12 | file:NA | adduct:NA | |
2 MS$FOCUSED_ION: PRECURSOR_M/Z 112.050766766484 | |
3 AC$CHROMATOGRAPHY: RETENTION_TIME 67.47903 | |
4 XCMS groupid (grpid): 12 | |
5 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
6 PK$NUM_PEAK: 2 | |
7 PK$PEAK: m/z int. rel.int. | |
8 112.050884246826 502873.46875 100 | |
9 126.53768157959 2499.31469726562 0.5 | |
10 | |
11 RECORD_TITLE: MZ:113.0354 | RT:83.4 | grpid:14 | file:NA | adduct:NA | |
12 MS$FOCUSED_ION: PRECURSOR_M/Z 113.03541992282 | |
13 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 | |
14 XCMS groupid (grpid): 14 | |
15 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
16 PK$NUM_PEAK: 2 | |
17 PK$PEAK: m/z int. rel.int. | |
18 112.999992370605 67035.0703125 0.63 | |
19 113.03479385376 10613844.25 100 | |
20 | |
21 RECORD_TITLE: MZ:116.0706 | RT:47.7 | grpid:17 | file:NA | adduct:NA | |
22 MS$FOCUSED_ION: PRECURSOR_M/Z 116.070637437099 | |
23 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 | |
24 XCMS groupid (grpid): 17 | |
25 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
26 PK$NUM_PEAK: 3 | |
27 PK$PEAK: m/z int. rel.int. | |
28 116.016609191895 4434.369140625 2.81 | |
29 116.070896148682 157547.453125 100 | |
30 116.107261657715 6152.61499023438 3.91 | |
31 | |
32 RECORD_TITLE: MZ:132.1018 | RT:73.5 | grpid:41 | file:NA | adduct:NA | |
33 MS$FOCUSED_ION: PRECURSOR_M/Z 132.101827805179 | |
34 AC$CHROMATOGRAPHY: RETENTION_TIME 73.529172 | |
35 XCMS groupid (grpid): 41 | |
36 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
37 PK$NUM_PEAK: 1 | |
38 PK$PEAK: m/z int. rel.int. | |
39 132.102035522461 338114.46875 100 | |
40 | |
41 RECORD_TITLE: MZ:137.0456 | RT:127 | grpid:47 | file:NA | adduct:NA | |
42 MS$FOCUSED_ION: PRECURSOR_M/Z 137.045578757527 | |
43 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 | |
44 XCMS groupid (grpid): 47 | |
45 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
46 PK$NUM_PEAK: 4 | |
47 PK$PEAK: m/z int. rel.int. | |
48 110.035266876221 290341.673828125 4.45 | |
49 112.050743103027 12029.1610107422 0.18 | |
50 119.035442352295 200743.407226562 3.08 | |
51 137.045837402344 6519742.5 100 | |
52 | |
53 RECORD_TITLE: MZ:138.0547 | RT:50.7 | grpid:48 | file:NA | adduct:NA | |
54 MS$FOCUSED_ION: PRECURSOR_M/Z 138.05471057982 | |
55 AC$CHROMATOGRAPHY: RETENTION_TIME 50.6971758 | |
56 XCMS groupid (grpid): 48 | |
57 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
58 PK$NUM_PEAK: 2 | |
59 PK$PEAK: m/z int. rel.int. | |
60 110.060352325439 34625.283203125 7.61 | |
61 138.054901123047 455046.234375 100 | |
62 | |
63 RECORD_TITLE: MZ:138.0487 | RT:127 | grpid:49 | file:NA | adduct:NA | |
64 MS$FOCUSED_ION: PRECURSOR_M/Z 138.048727400006 | |
65 AC$CHROMATOGRAPHY: RETENTION_TIME 126.956946 | |
66 XCMS groupid (grpid): 49 | |
67 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
68 PK$NUM_PEAK: 8 | |
69 PK$PEAK: m/z int. rel.int. | |
70 110.035133361816 4197.11962890625 0.87 | |
71 111.032066345215 3606.22302246094 0.75 | |
72 111.038753509521 22056.884765625 4.56 | |
73 120.031585693359 3442.69409179688 0.71 | |
74 120.038921356201 14920.083984375 3.08 | |
75 131.267166137695 2650.74243164062 0.55 | |
76 137.396865844727 3584.59228515625 0.74 | |
77 138.050010681152 483746.53125 100 | |
78 | |
79 RECORD_TITLE: MZ:140.0678 | RT:46.2 | grpid:51 | file:NA | adduct:NA | |
80 MS$FOCUSED_ION: PRECURSOR_M/Z 140.067802644286 | |
81 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 | |
82 XCMS groupid (grpid): 51 | |
83 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
84 PK$NUM_PEAK: 4 | |
85 PK$PEAK: m/z int. rel.int. | |
86 108.959754943848 2408.8056640625 0.05 | |
87 114.089179992676 568595.515625 10.75 | |
88 140.06812286377 5286829.375 100 | |
89 143.032638549805 2735.88037109375 0.05 | |
90 | |
91 RECORD_TITLE: MZ:146.1174 | RT:46.2 | grpid:62 | file:NA | adduct:NA | |
92 MS$FOCUSED_ION: PRECURSOR_M/Z 146.117395027245 | |
93 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 | |
94 XCMS groupid (grpid): 62 | |
95 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
96 PK$NUM_PEAK: 9 | |
97 PK$PEAK: m/z int. rel.int. | |
98 100.021862030029 18680.7416992188 1.56 | |
99 108.055770874023 9930.2236328125 0.83 | |
100 118.06534576416 13944.4609375 1.17 | |
101 128.070503234863 21271.6337890625 1.78 | |
102 130.049789428711 3144.66137695312 0.26 | |
103 130.086532592773 3415.60205078125 0.29 | |
104 146.028373718262 7016.0517578125 0.59 | |
105 146.059921264648 10817.2392578125 0.91 | |
106 146.117546081543 1193844 100 | |
107 | |
108 RECORD_TITLE: MZ:147.0438 | RT:70.5 | grpid:63 | file:NA | adduct:NA | |
109 MS$FOCUSED_ION: PRECURSOR_M/Z 147.043849698061 | |
110 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 | |
111 XCMS groupid (grpid): 63 | |
112 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
113 PK$NUM_PEAK: 12 | |
114 PK$PEAK: m/z int. rel.int. | |
115 101.071311950684 3386.74780273438 0.1 | |
116 102.055267333984 4384.31787109375 0.13 | |
117 103.054622650146 211069.8828125 6.36 | |
118 119.049335479736 3319974.875 100 | |
119 120.011459350586 3004.84851074219 0.09 | |
120 129.070129394531 3654.64453125 0.11 | |
121 130.050025939941 67427.23828125 2.03 | |
122 130.086265563965 95351.70703125 2.87 | |
123 147.043975830078 940372.3125 28.32 | |
124 147.112724304199 9610.06469726562 0.29 | |
125 160.075386047363 7738.67065429688 0.23 | |
126 160.076179504395 3540.6630859375 0.11 | |
127 | |
128 RECORD_TITLE: MZ:148.0427 | RT:64.4 | grpid:66 | file:NA | adduct:NA | |
129 MS$FOCUSED_ION: PRECURSOR_M/Z 148.042683925669 | |
130 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 | |
131 XCMS groupid (grpid): 66 | |
132 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
133 PK$NUM_PEAK: 19 | |
134 PK$PEAK: m/z int. rel.int. | |
135 102.001239776611 494904.296875 28.13 | |
136 102.037693023682 32286.736328125 1.84 | |
137 102.055305480957 25863.833984375 1.47 | |
138 102.902954101562 2297.19018554688 0.13 | |
139 103.082748413086 2655.95483398438 0.15 | |
140 120.011615753174 1759045.5 100 | |
141 122.01634979248 2559.43994140625 0.15 | |
142 130.050086975098 16121.740234375 0.92 | |
143 130.086097717285 5192.6826171875 0.3 | |
144 131.052658081055 3329.10791015625 0.19 | |
145 131.053466796875 4939.97802734375 0.28 | |
146 131.089218139648 4804.13818359375 0.27 | |
147 131.089935302734 3828.04296875 0.22 | |
148 133.019264221191 32773.8134765625 1.86 | |
149 134.02668762207 3603.13940429688 0.2 | |
150 134.027465820312 5199.03125 0.3 | |
151 148.042625427246 1528721.5625 86.91 | |
152 157.48600769043 2885.98486328125 0.16 | |
153 160.701766967773 2493.13793945312 0.14 | |
154 | |
155 RECORD_TITLE: MZ:149.0263 | RT:91.2 | grpid:67 | file:NA | adduct:NA | |
156 MS$FOCUSED_ION: PRECURSOR_M/Z 149.026338801704 | |
157 AC$CHROMATOGRAPHY: RETENTION_TIME 91.18956 | |
158 XCMS groupid (grpid): 67 | |
159 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
160 PK$NUM_PEAK: 25 | |
161 PK$PEAK: m/z int. rel.int. | |
162 104.016593933105 35712.279296875 1.48 | |
163 109.031856536865 23852.3662109375 0.99 | |
164 110.097152709961 2624.76928710938 0.11 | |
165 111.011154174805 2415346 100 | |
166 112.343109130859 2894.3193359375 0.12 | |
167 113.01549911499 5338.9716796875 0.22 | |
168 115.005714416504 3792.97241210938 0.16 | |
169 116.986122131348 54931.22265625 2.27 | |
170 120.011371612549 254724.15625 10.55 | |
171 121.015331268311 3790.49938964844 0.16 | |
172 121.028656005859 78045.68359375 3.23 | |
173 121.038391113281 5323.67114257812 0.22 | |
174 121.065780639648 3160.08813476562 0.13 | |
175 125.026542663574 18349.87890625 0.76 | |
176 129.021514892578 76939.79296875 3.19 | |
177 131.049354553223 7661.98791503906 0.32 | |
178 132.047546386719 5366.337890625 0.22 | |
179 134.026878356934 154087.6953125 6.38 | |
180 134.996475219727 54266.62109375 2.25 | |
181 136.622482299805 2669.64990234375 0.11 | |
182 140.001815795898 5908.6142578125 0.24 | |
183 149.026321411133 1661629.9375 68.79 | |
184 152.037406921387 23825.5322265625 0.99 | |
185 153.007194519043 11686.4731445312 0.48 | |
186 158.012702941895 18203.15625 0.75 | |
187 | |
188 RECORD_TITLE: MZ:150.0582 | RT:62.9 | grpid:68 | file:NA | adduct:NA | |
189 MS$FOCUSED_ION: PRECURSOR_M/Z 150.058153535588 | |
190 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 | |
191 XCMS groupid (grpid): 68 | |
192 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
193 PK$NUM_PEAK: 9 | |
194 PK$PEAK: m/z int. rel.int. | |
195 102.055404663086 2102817.74414062 29.74 | |
196 104.053256988525 7070166.28125 100 | |
197 105.000953674316 163845.359375 2.32 | |
198 105.037208557129 269623.984375 3.81 | |
199 122.007400512695 14145.4965820312 0.2 | |
200 133.031852722168 4773374.58984375 67.51 | |
201 150.027221679688 17690.6416015625 0.25 | |
202 150.038208007812 13696.380859375 0.19 | |
203 150.058143615723 855957.834960938 12.11 | |
204 | |
205 RECORD_TITLE: MZ:153.0407 | RT:84.2 | grpid:72 | file:NA | adduct:NA | |
206 MS$FOCUSED_ION: PRECURSOR_M/Z 153.040721562011 | |
207 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 | |
208 XCMS groupid (grpid): 72 | |
209 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
210 PK$NUM_PEAK: 11 | |
211 PK$PEAK: m/z int. rel.int. | |
212 107.085746765137 9505.548828125 0.42 | |
213 108.019435882568 11101.5715332031 0.49 | |
214 110.035232543945 821798 36.3 | |
215 116.986114501953 5402.39453125 0.24 | |
216 128.04557800293 186179.359375 8.22 | |
217 134.996383666992 6738.5830078125 0.3 | |
218 135.030151367188 10761.2744140625 0.48 | |
219 136.01416015625 548141.125 24.21 | |
220 153.04069519043 2264089.75 100 | |
221 153.127258300781 12641.9697265625 0.56 | |
222 154.024642944336 1115687.625 49.28 | |
223 | |
224 RECORD_TITLE: MZ:156.0762 | RT:47.7 | grpid:75 | file:NA | adduct:NA | |
225 MS$FOCUSED_ION: PRECURSOR_M/Z 156.076172444314 | |
226 AC$CHROMATOGRAPHY: RETENTION_TIME 47.662548 | |
227 XCMS groupid (grpid): 75 | |
228 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
229 PK$NUM_PEAK: 4 | |
230 PK$PEAK: m/z int. rel.int. | |
231 110.071617126465 233920.765625 49.26 | |
232 111.068431854248 75318.78125 15.86 | |
233 111.075000762939 474849.578125 100 | |
234 157.080718994141 80493.08203125 16.95 | |
235 | |
236 RECORD_TITLE: MZ:158.0912 | RT:43.9 | grpid:77 | file:NA | adduct:NA | |
237 MS$FOCUSED_ION: PRECURSOR_M/Z 158.091194778484 | |
238 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 | |
239 XCMS groupid (grpid): 77 | |
240 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
241 PK$NUM_PEAK: 16 | |
242 PK$PEAK: m/z int. rel.int. | |
243 102.091789245605 36397.75 12.2 | |
244 107.244758605957 2121.91967773438 0.71 | |
245 110.071487426758 4605.98937988281 1.54 | |
246 112.079177856445 4014.5673828125 1.35 | |
247 112.087253570557 135874.2734375 45.55 | |
248 113.071388244629 4898.7001953125 1.64 | |
249 115.08674621582 2881.50634765625 0.97 | |
250 116.070934295654 40194.537109375 13.47 | |
251 131.929992675781 2230.50756835938 0.75 | |
252 141.065773010254 8455.18334960938 2.83 | |
253 154.506774902344 2119.57861328125 0.71 | |
254 158.092407226562 298314.3125 100 | |
255 158.153930664062 75786.8203125 25.41 | |
256 158.583435058594 2426.4375 0.81 | |
257 159.07698059082 3112.70642089844 1.04 | |
258 159.090621948242 2369.67138671875 0.79 | |
259 | |
260 RECORD_TITLE: MZ:164.93 | RT:40.2 | grpid:88 | file:NA | adduct:NA | |
261 MS$FOCUSED_ION: PRECURSOR_M/Z 164.929981664987 | |
262 AC$CHROMATOGRAPHY: RETENTION_TIME 40.1901702 | |
263 XCMS groupid (grpid): 88 | |
264 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
265 PK$NUM_PEAK: 4 | |
266 PK$PEAK: m/z int. rel.int. | |
267 113.554153442383 2184.888671875 0.2 | |
268 140.266235351562 2726.23486328125 0.25 | |
269 164.930236816406 1078114.4375 100 | |
270 165.09033203125 2780.28442382812 0.26 | |
271 | |
272 RECORD_TITLE: MZ:165.0545 | RT:70.5 | grpid:89 | file:NA | adduct:NA | |
273 MS$FOCUSED_ION: PRECURSOR_M/Z 165.054460611227 | |
274 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 | |
275 XCMS groupid (grpid): 89 | |
276 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
277 PK$NUM_PEAK: 11 | |
278 PK$PEAK: m/z int. rel.int. | |
279 103.054641723633 223038.375 4.22 | |
280 105.04483795166 33739.1015625 0.64 | |
281 107.049537658691 8096.30053710938 0.15 | |
282 109.065132141113 162532.046875 3.07 | |
283 119.049369812012 2385580.5 45.13 | |
284 121.064964294434 132913.046875 2.51 | |
285 123.04419708252 5286076.5 100 | |
286 137.0595703125 109032.796875 2.06 | |
287 147.043975830078 1008241.625 19.07 | |
288 164.0703125 23256.6977539062 0.44 | |
289 165.054550170898 263223.46875 4.98 | |
290 | |
291 RECORD_TITLE: MZ:170.0922 | RT:61.4 | grpid:97 | file:NA | adduct:NA | |
292 MS$FOCUSED_ION: PRECURSOR_M/Z 170.092213123268 | |
293 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 | |
294 XCMS groupid (grpid): 97 | |
295 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
296 PK$NUM_PEAK: 10 | |
297 PK$PEAK: m/z int. rel.int. | |
298 107.060688018799 14660.7255859375 0.26 | |
299 109.076351165771 923208.21875 16.61 | |
300 124.087059020996 5558419.25 100 | |
301 125.071048736572 100519.60546875 1.81 | |
302 126.102546691895 26511.75390625 0.48 | |
303 152.082061767578 7487.27587890625 0.13 | |
304 153.064727783203 5492.046875 0.1 | |
305 153.06559753418 15973.048828125 0.29 | |
306 153.074935913086 12192.38671875 0.22 | |
307 170.092346191406 1250927.875 22.51 | |
308 | |
309 RECORD_TITLE: MZ:178.0573 | RT:45.4 | grpid:106 | file:NA | adduct:NA | |
310 MS$FOCUSED_ION: PRECURSOR_M/Z 178.057265428919 | |
311 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 | |
312 XCMS groupid (grpid): 106 | |
313 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
314 PK$NUM_PEAK: 11 | |
315 PK$PEAK: m/z int. rel.int. | |
316 105.042713165283 16808.7358398438 1.11 | |
317 119.994201660156 3506.71118164062 0.23 | |
318 132.053298950195 6451.77587890625 0.43 | |
319 133.037307739258 324738.65625 21.5 | |
320 134.069061279297 18188.61328125 1.2 | |
321 139.946014404297 3551.38818359375 0.24 | |
322 160.047637939453 14908.2802734375 0.99 | |
323 160.048583984375 23262.9453125 1.54 | |
324 161.032402038574 5563.55102539062 0.37 | |
325 178.058639526367 1510599.6875 100 | |
326 182.990447998047 3695.43188476562 0.24 | |
327 | |
328 RECORD_TITLE: MZ:182.081 | RT:70.5 | grpid:114 | file:NA | adduct:NA | |
329 MS$FOCUSED_ION: PRECURSOR_M/Z 182.080982868609 | |
330 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 | |
331 XCMS groupid (grpid): 114 | |
332 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
333 PK$NUM_PEAK: 12 | |
334 PK$PEAK: m/z int. rel.int. | |
335 103.054626464844 90547.6875 1.36 | |
336 107.049423217773 74543.10546875 1.12 | |
337 109.065078735352 77452.88671875 1.17 | |
338 118.065284729004 85867.380859375 1.29 | |
339 119.049385070801 2422319.75 36.47 | |
340 121.064929962158 103105.48046875 1.55 | |
341 123.044235229492 4009931.625 60.37 | |
342 136.075675964355 6642431.25 100 | |
343 137.059692382812 46709.8984375 0.7 | |
344 147.043960571289 1402341.625 21.11 | |
345 165.054588317871 2636735 39.7 | |
346 182.081047058105 262947.3671875 3.96 | |
347 | |
348 RECORD_TITLE: MZ:189.1238 | RT:49.2 | grpid:127 | file:NA | adduct:NA | |
349 MS$FOCUSED_ION: PRECURSOR_M/Z 189.123836918215 | |
350 AC$CHROMATOGRAPHY: RETENTION_TIME 49.182402 | |
351 XCMS groupid (grpid): 127 | |
352 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
353 PK$NUM_PEAK: 17 | |
354 PK$PEAK: m/z int. rel.int. | |
355 115.086891174316 12369.7568359375 8.02 | |
356 116.070854187012 90257.0703125 58.5 | |
357 118.086570739746 154277.84765625 100 | |
358 129.102462768555 14589.509765625 9.46 | |
359 130.086441040039 16181.8889160156 10.49 | |
360 133.097732543945 11934.60546875 7.74 | |
361 143.117973327637 42723.603515625 27.69 | |
362 144.113090515137 38923.36328125 25.23 | |
363 158.09294128418 10558.861328125 6.84 | |
364 172.108360290527 9562.09716796875 6.2 | |
365 183.845306396484 3709.67822265625 2.4 | |
366 189.122100830078 29789.7734375 19.31 | |
367 189.123382568359 82376.6484375 53.39 | |
368 189.135848999023 52375.484375 33.95 | |
369 189.136917114258 98533.8515625 63.87 | |
370 189.159866333008 3757.07299804688 2.44 | |
371 207.453216552734 2729.31713867188 1.77 | |
372 | |
373 RECORD_TITLE: MZ:191.0419 | RT:41.7 | grpid:131 | file:NA | adduct:NA | |
374 MS$FOCUSED_ION: PRECURSOR_M/Z 191.041908724489 | |
375 AC$CHROMATOGRAPHY: RETENTION_TIME 41.6846646 | |
376 XCMS groupid (grpid): 131 | |
377 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
378 PK$NUM_PEAK: 11 | |
379 PK$PEAK: m/z int. rel.int. | |
380 102.055397033691 6061.30029296875 0.19 | |
381 111.853385925293 4386.8701171875 0.14 | |
382 115.874839782715 4441.072265625 0.14 | |
383 116.986557006836 4422.6650390625 0.14 | |
384 120.003273010254 7490.83056640625 0.23 | |
385 120.065788269043 36437.609375 1.13 | |
386 130.024032592773 6415.89990234375 0.2 | |
387 133.80451965332 5088.212890625 0.16 | |
388 173.029708862305 610622 18.98 | |
389 191.040267944336 3217774.75 100 | |
390 191.076446533203 999525 31.06 | |
391 | |
392 RECORD_TITLE: MZ:192.07 | RT:121.8 | grpid:134 | file:NA | adduct:NA | |
393 MS$FOCUSED_ION: PRECURSOR_M/Z 192.070004316993 | |
394 AC$CHROMATOGRAPHY: RETENTION_TIME 121.840812 | |
395 XCMS groupid (grpid): 134 | |
396 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
397 PK$NUM_PEAK: 9 | |
398 PK$PEAK: m/z int. rel.int. | |
399 102.055397033691 3442.68041992188 4.92 | |
400 104.053359985352 70038.1953125 100 | |
401 133.031921386719 29066.0625 41.5 | |
402 144.065444946289 54286.5 77.51 | |
403 146.063888549805 4671.99365234375 6.67 | |
404 150.05842590332 24492.08984375 34.97 | |
405 171.473907470703 2700.43920898438 3.86 | |
406 181.562118530273 2402.322265625 3.43 | |
407 193.007995605469 2239.99389648438 3.2 | |
408 | |
409 RECORD_TITLE: MZ:194.034 | RT:45.4 | grpid:136 | file:NA | adduct:NA | |
410 MS$FOCUSED_ION: PRECURSOR_M/Z 194.033955868316 | |
411 AC$CHROMATOGRAPHY: RETENTION_TIME 45.3966672 | |
412 XCMS groupid (grpid): 136 | |
413 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
414 PK$NUM_PEAK: 7 | |
415 PK$PEAK: m/z int. rel.int. | |
416 103.315864562988 2078.95581054688 57.1 | |
417 125.504974365234 2372.77172851562 65.17 | |
418 141.887588500977 2384.751953125 65.5 | |
419 146.027267456055 2972.51196289062 81.64 | |
420 158.080490112305 2836.72119140625 77.91 | |
421 158.081451416016 3618.328125 99.38 | |
422 194.03254699707 3640.81140136719 100 | |
423 | |
424 RECORD_TITLE: MZ:200.039 | RT:43.9 | grpid:143 | file:NA | adduct:NA | |
425 MS$FOCUSED_ION: PRECURSOR_M/Z 200.039036175676 | |
426 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 | |
427 XCMS groupid (grpid): 143 | |
428 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
429 PK$NUM_PEAK: 16 | |
430 PK$PEAK: m/z int. rel.int. | |
431 112.010238647461 2995.43188476562 0.14 | |
432 117.042625427246 5699.3125 0.28 | |
433 117.987670898438 69695.6328125 3.37 | |
434 123.095741271973 2928.32397460938 0.14 | |
435 127.032516479492 12711.5666503906 0.62 | |
436 132.053337097168 38099.525390625 1.84 | |
437 140.045013427734 2847.90087890625 0.14 | |
438 140.994979858398 36973.73828125 1.79 | |
439 142.598937988281 2839.74487304688 0.14 | |
440 146.361755371094 2998.41796875 0.15 | |
441 154.03507232666 12881.8227539062 0.62 | |
442 155.018844604492 3944.63305664062 0.19 | |
443 182.029487609863 5125.34423828125 0.25 | |
444 183.013626098633 4026.23034667969 0.19 | |
445 200.040573120117 2066456.25 100 | |
446 207.421112060547 3210.24487304688 0.16 | |
447 | |
448 RECORD_TITLE: MZ:203.139 | RT:72 | grpid:150 | file:NA | adduct:NA | |
449 MS$FOCUSED_ION: PRECURSOR_M/Z 203.139004267186 | |
450 AC$CHROMATOGRAPHY: RETENTION_TIME 72.006432 | |
451 XCMS groupid (grpid): 150 | |
452 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
453 PK$NUM_PEAK: 5 | |
454 PK$PEAK: m/z int. rel.int. | |
455 116.071044921875 14099.0009765625 4.1 | |
456 132.101974487305 343618 100 | |
457 157.133575439453 56453.6533203125 16.43 | |
458 161.096313476562 8885.09887695312 2.59 | |
459 203.152633666992 15789.306640625 4.6 | |
460 | |
461 RECORD_TITLE: MZ:204.1213 | RT:56.8 | grpid:152 | file:NA | adduct:NA | |
462 MS$FOCUSED_ION: PRECURSOR_M/Z 204.121345376641 | |
463 AC$CHROMATOGRAPHY: RETENTION_TIME 56.7980382 | |
464 XCMS groupid (grpid): 152 | |
465 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
466 PK$NUM_PEAK: 8 | |
467 PK$PEAK: m/z int. rel.int. | |
468 103.039379119873 13124.6179199219 2.13 | |
469 117.074264526367 58102.080078125 9.42 | |
470 126.055145263672 55148.140625 8.94 | |
471 138.054885864258 67726.322265625 10.98 | |
472 144.065483093262 24073.7080078125 3.9 | |
473 144.101837158203 81904.890625 13.28 | |
474 145.049514770508 242301.34375 39.28 | |
475 204.122970581055 616905.6875 100 | |
476 | |
477 RECORD_TITLE: MZ:207.016 | RT:41.8 | grpid:158 | file:NA | adduct:NA | |
478 MS$FOCUSED_ION: PRECURSOR_M/Z 207.015970241864 | |
479 AC$CHROMATOGRAPHY: RETENTION_TIME 41.826645 | |
480 XCMS groupid (grpid): 158 | |
481 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
482 PK$NUM_PEAK: 19 | |
483 PK$PEAK: m/z int. rel.int. | |
484 102.055213928223 14664.9248046875 10.68 | |
485 104.992233276367 2625.12451171875 1.91 | |
486 120.00316619873 3167.53002929688 2.31 | |
487 120.065727233887 39810.953125 28.98 | |
488 125.714157104492 2278.95581054688 1.66 | |
489 125.770439147949 2413.32568359375 1.76 | |
490 130.049896240234 9405.2138671875 6.85 | |
491 145.133407592773 2169.822265625 1.58 | |
492 146.981994628906 18833.076171875 13.71 | |
493 147.985076904297 12737.52734375 9.27 | |
494 149.018768310547 3681.16088867188 2.68 | |
495 169.94026184082 2372.8515625 1.73 | |
496 177.024551391602 9060.5927734375 6.6 | |
497 189.087188720703 11364.271484375 8.27 | |
498 207.014282226562 137352.125 100 | |
499 207.034118652344 5699.5263671875 4.15 | |
500 207.052230834961 15843.6455078125 11.54 | |
501 207.098617553711 2919.48852539062 2.13 | |
502 207.174377441406 3961.92211914062 2.88 | |
503 | |
504 RECORD_TITLE: MZ:214.0624 | RT:55.4 | grpid:172 | file:NA | adduct:NA | |
505 MS$FOCUSED_ION: PRECURSOR_M/Z 214.06240374159 | |
506 AC$CHROMATOGRAPHY: RETENTION_TIME 55.4140188 | |
507 XCMS groupid (grpid): 172 | |
508 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
509 PK$NUM_PEAK: 14 | |
510 PK$PEAK: m/z int. rel.int. | |
511 100.022003173828 18210.814453125 0.48 | |
512 112.021865844727 105520.359375 2.8 | |
513 112.029098510742 4534.3564453125 0.12 | |
514 127.032608032227 3771385.25 100 | |
515 129.048873901367 9994.1298828125 0.26 | |
516 137.094848632812 40517.13671875 1.07 | |
517 139.032440185547 14027.0390625 0.37 | |
518 141.000549316406 32761.166015625 0.87 | |
519 141.048263549805 10484.16796875 0.28 | |
520 158.02702331543 16497.7265625 0.44 | |
521 170.074661254883 55442.0390625 1.47 | |
522 197.064270019531 5371.8564453125 0.14 | |
523 197.093124389648 3679.029296875 0.1 | |
524 214.064468383789 307880.84375 8.16 | |
525 | |
526 RECORD_TITLE: MZ:218.1384 | RT:89.6 | grpid:180 | file:NA | adduct:NA | |
527 MS$FOCUSED_ION: PRECURSOR_M/Z 218.138404003909 | |
528 AC$CHROMATOGRAPHY: RETENTION_TIME 89.6403 | |
529 XCMS groupid (grpid): 180 | |
530 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
531 PK$NUM_PEAK: 1 | |
532 PK$PEAK: m/z int. rel.int. | |
533 218.138656616211 253796.811523438 100 | |
534 | |
535 RECORD_TITLE: MZ:219.1345 | RT:84.2 | grpid:182 | file:NA | adduct:NA | |
536 MS$FOCUSED_ION: PRECURSOR_M/Z 219.134537648256 | |
537 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 | |
538 XCMS groupid (grpid): 182 | |
539 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
540 PK$NUM_PEAK: 23 | |
541 PK$PEAK: m/z int. rel.int. | |
542 105.063270568848 4203.001953125 0.19 | |
543 110.096893310547 4522.54443359375 0.21 | |
544 112.11270904541 5338.60205078125 0.24 | |
545 116.986259460449 5649.759765625 0.26 | |
546 117.065921783447 4423.58276367188 0.2 | |
547 119.085418701172 4587.7412109375 0.21 | |
548 121.101333618164 5698.80517578125 0.26 | |
549 126.091411590576 18157.0063476562 0.83 | |
550 128.10718536377 111406.86328125 5.09 | |
551 132.101951599121 2189822.5 100 | |
552 133.101219177246 5414.54345703125 0.25 | |
553 155.117767333984 24587.1943359375 1.12 | |
554 161.132385253906 6279.27978515625 0.29 | |
555 172.096343994141 31113.580078125 1.42 | |
556 172.097229003906 28655.04296875 1.31 | |
557 173.12841796875 984785.375 44.97 | |
558 180.904510498047 3674.49365234375 0.17 | |
559 201.123176574707 136627.3984375 6.24 | |
560 202.754135131836 3789.76586914062 0.17 | |
561 203.142929077148 100537.1796875 4.59 | |
562 219.133995056152 205882.671875 9.4 | |
563 219.17414855957 312209.53125 14.26 | |
564 222.249847412109 3721.74389648438 0.17 | |
565 | |
566 RECORD_TITLE: MZ:227.1131 | RT:46.9 | grpid:199 | file:NA | adduct:NA | |
567 MS$FOCUSED_ION: PRECURSOR_M/Z 227.11306151597 | |
568 AC$CHROMATOGRAPHY: RETENTION_TIME 46.926273 | |
569 XCMS groupid (grpid): 199 | |
570 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
571 PK$NUM_PEAK: 26 | |
572 PK$PEAK: m/z int. rel.int. | |
573 109.063594818115 4099.17810058594 0.09 | |
574 110.071586608887 4586480.375 100 | |
575 111.055381774902 18864.41796875 0.41 | |
576 112.08727645874 31349.716796875 0.68 | |
577 116.070880889893 101813.242431641 2.22 | |
578 122.071449279785 664034.8125 14.48 | |
579 124.086784362793 4749.31494140625 0.1 | |
580 128.031921386719 62183.078125 1.36 | |
581 136.086959838867 35043.9541015625 0.76 | |
582 138.06615447998 42256.64453125 0.92 | |
583 146.071044921875 82355.41015625 1.8 | |
584 148.086982727051 6629.76416015625 0.14 | |
585 152.08179473877 235479.046875 5.13 | |
586 156.076751708984 1840110.9375 40.12 | |
587 164.081802368164 586130.234375 12.78 | |
588 166.09748840332 7788.17895507812 0.17 | |
589 180.076683044434 166536.2109375 3.63 | |
590 181.1083984375 398499.609375 8.69 | |
591 185.092224121094 28311.791015625 0.62 | |
592 192.076904296875 107753.48046875 2.35 | |
593 198.087097167969 63362.185546875 1.38 | |
594 209.103118896484 71219.1015625 1.55 | |
595 209.104988098145 47095.048828125 1.03 | |
596 210.087188720703 797584.71875 17.39 | |
597 227.113609313965 227937.2578125 4.97 | |
598 227.117202758789 127066.21484375 2.77 | |
599 | |
600 RECORD_TITLE: MZ:229.1544 | RT:110.4 | grpid:205 | file:NA | adduct:NA | |
601 MS$FOCUSED_ION: PRECURSOR_M/Z 229.154447166191 | |
602 AC$CHROMATOGRAPHY: RETENTION_TIME 110.36505 | |
603 XCMS groupid (grpid): 205 | |
604 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
605 PK$NUM_PEAK: 11 | |
606 PK$PEAK: m/z int. rel.int. | |
607 114.055229187012 60647.390625 5.43 | |
608 114.09167098999 29566.265625 2.65 | |
609 116.070781707764 20710.4228515625 1.85 | |
610 118.086490631104 98936.8671875 8.86 | |
611 124.075782775879 78477.671875 7.03 | |
612 126.091487884521 17345.4731445312 1.55 | |
613 138.091117858887 16997.80859375 1.52 | |
614 142.086242675781 627497.8125 56.2 | |
615 170.081008911133 41052.947265625 3.68 | |
616 183.11270904541 120098.7890625 10.76 | |
617 229.154571533203 1116581.9453125 100 | |
618 | |
619 RECORD_TITLE: MZ:230.1402 | RT:116.8 | grpid:206 | file:NA | adduct:NA | |
620 MS$FOCUSED_ION: PRECURSOR_M/Z 230.140207062093 | |
621 AC$CHROMATOGRAPHY: RETENTION_TIME 116.806434 | |
622 XCMS groupid (grpid): 206 | |
623 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
624 PK$NUM_PEAK: 4 | |
625 PK$PEAK: m/z int. rel.int. | |
626 144.102348327637 9560.11743164062 14.77 | |
627 166.047752380371 12590.408203125 19.46 | |
628 171.065002441406 47139.09375 72.85 | |
629 230.138198852539 64708.8984375 100 | |
630 | |
631 RECORD_TITLE: MZ:231.1694 | RT:130.8 | grpid:209 | file:NA | adduct:NA | |
632 MS$FOCUSED_ION: PRECURSOR_M/Z 231.169440223829 | |
633 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 | |
634 XCMS groupid (grpid): 209 | |
635 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
636 PK$NUM_PEAK: 10 | |
637 PK$PEAK: m/z int. rel.int. | |
638 111.466903686523 3197.19702148438 12.37 | |
639 116.07112121582 3271.9736328125 12.66 | |
640 116.427024841309 2544.30590820312 9.85 | |
641 118.086345672607 25840.970703125 100 | |
642 132.357925415039 2541.77392578125 9.84 | |
643 134.190277099609 2779.22607421875 10.76 | |
644 179.655456542969 2593.84716796875 10.04 | |
645 185.16487121582 8175.68310546875 31.64 | |
646 231.170913696289 13019.9536132812 50.38 | |
647 242.216293334961 3109.39599609375 12.03 | |
648 | |
649 RECORD_TITLE: MZ:233.1492 | RT:66.7 | grpid:214 | file:NA | adduct:NA | |
650 MS$FOCUSED_ION: PRECURSOR_M/Z 233.149205713464 | |
651 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 | |
652 XCMS groupid (grpid): 214 | |
653 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
654 PK$NUM_PEAK: 8 | |
655 PK$PEAK: m/z int. rel.int. | |
656 102.055374145508 51696.87890625 22.8 | |
657 120.065715789795 226702.9609375 100 | |
658 130.049911499023 45556.30859375 20.1 | |
659 132.101989746094 29734.6357421875 13.12 | |
660 142.122772216797 8058.5205078125 3.55 | |
661 187.143997192383 16553.251953125 7.3 | |
662 215.139053344727 44730.51171875 19.73 | |
663 233.149711608887 37191.212890625 16.41 | |
664 | |
665 RECORD_TITLE: MZ:244.9534 | RT:41 | grpid:234 | file:NA | adduct:NA | |
666 MS$FOCUSED_ION: PRECURSOR_M/Z 244.953385254716 | |
667 AC$CHROMATOGRAPHY: RETENTION_TIME 40.9547952 | |
668 XCMS groupid (grpid): 234 | |
669 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
670 PK$NUM_PEAK: 13 | |
671 PK$PEAK: m/z int. rel.int. | |
672 104.992706298828 378396.8125 100 | |
673 104.999923706055 7185.41552734375 1.9 | |
674 134.019111633301 14298.7292480469 3.78 | |
675 146.019165039062 4753.09130859375 1.26 | |
676 162.950744628906 3319.13793945312 0.88 | |
677 164.879348754883 2862.37036132812 0.76 | |
678 171.35090637207 2969.00439453125 0.78 | |
679 183.394256591797 2706.86157226562 0.72 | |
680 186.895538330078 3287.81958007812 0.87 | |
681 186.912002563477 72985.9140625 19.29 | |
682 186.995803833008 4622.62060546875 1.22 | |
683 204.922698974609 55473.91796875 14.66 | |
684 216.667694091797 2451.92456054688 0.65 | |
685 | |
686 RECORD_TITLE: MZ:245.0766 | RT:83.4 | grpid:235 | file:NA | adduct:NA | |
687 MS$FOCUSED_ION: PRECURSOR_M/Z 245.07657810262 | |
688 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 | |
689 XCMS groupid (grpid): 235 | |
690 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
691 PK$NUM_PEAK: 12 | |
692 PK$PEAK: m/z int. rel.int. | |
693 102.847290039062 7233.47998046875 0.35 | |
694 103.039363861084 10410.1005859375 0.51 | |
695 113.034893035889 2059466.625 100 | |
696 115.039226531982 50216.791015625 2.44 | |
697 127.821929931641 6439.4697265625 0.31 | |
698 133.049758911133 65999.25390625 3.2 | |
699 137.333404541016 5343.7626953125 0.26 | |
700 149.172576904297 5415.865234375 0.26 | |
701 158.082015991211 5685.69775390625 0.28 | |
702 183.691345214844 6732.88623046875 0.33 | |
703 245.16056060791 18422.296875 0.89 | |
704 269.657653808594 5373.13623046875 0.26 | |
705 | |
706 RECORD_TITLE: MZ:246.1449 | RT:56 | grpid:238 | file:NA | adduct:NA | |
707 MS$FOCUSED_ION: PRECURSOR_M/Z 246.144917517526 | |
708 AC$CHROMATOGRAPHY: RETENTION_TIME 56.048412 | |
709 XCMS groupid (grpid): 238 | |
710 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
711 PK$NUM_PEAK: 53 | |
712 PK$PEAK: m/z int. rel.int. | |
713 100.075996398926 13907.2685546875 1.41 | |
714 101.071376800537 78530.54296875 7.97 | |
715 101.107837677002 13021.5205078125 1.32 | |
716 102.055397033691 10497.6481933594 1.06 | |
717 105.111312866211 3550.4013671875 0.36 | |
718 111.054954528809 3121.79370117188 0.32 | |
719 111.055686950684 4715.681640625 0.48 | |
720 112.087310791016 33766.8388671875 3.43 | |
721 116.070816040039 5874.92333984375 0.6 | |
722 117.074378967285 4742.4384765625 0.48 | |
723 117.102447509766 34718.7734375 3.52 | |
724 118.086410522461 60193.091796875 6.11 | |
725 127.533218383789 3126.70092773438 0.32 | |
726 129.102493286133 114568.01953125 11.62 | |
727 129.113304138184 16345.7446289062 1.66 | |
728 130.049964904785 912668.53125 92.58 | |
729 130.08634185791 160788.3125 16.31 | |
730 130.096298217773 5541.70068359375 0.56 | |
731 137.720031738281 2940.19921875 0.3 | |
732 138.091659545898 3917.65002441406 0.4 | |
733 138.102615356445 11640.97265625 1.18 | |
734 144.558670043945 3019.34936523438 0.31 | |
735 147.076385498047 985817.1875 100 | |
736 147.112739562988 188613.15625 19.13 | |
737 156.300552368164 3563.12890625 0.36 | |
738 158.09228515625 3452.87084960938 0.35 | |
739 162.474563598633 2948.10424804688 0.3 | |
740 171.07585144043 4631.97448730469 0.47 | |
741 172.887664794922 3349.94604492188 0.34 | |
742 173.957077026367 3202.59350585938 0.32 | |
743 175.118850708008 4633.72509765625 0.47 | |
744 175.700073242188 2696.47802734375 0.27 | |
745 177.550689697266 3003.36254882812 0.3 | |
746 182.128219604492 12645.0830078125 1.28 | |
747 183.112503051758 32286.9091796875 3.28 | |
748 184.344192504883 2776.12524414062 0.28 | |
749 190.794464111328 3111.716796875 0.32 | |
750 194.080947875977 3669.88256835938 0.37 | |
751 196.987716674805 2927.38989257812 0.3 | |
752 200.047790527344 22924.576171875 2.33 | |
753 200.048919677734 17289.095703125 1.75 | |
754 211.107360839844 5091.181640625 0.52 | |
755 211.143585205078 4624.5439453125 0.47 | |
756 214.018432617188 2903.59130859375 0.29 | |
757 228.13404083252 31948.7939453125 3.24 | |
758 228.170013427734 5492.08544921875 0.56 | |
759 229.11824798584 28573.6005859375 2.9 | |
760 229.15406036377 6615.69458007812 0.67 | |
761 246.055038452148 17687.0541992188 1.79 | |
762 246.142807006836 36884.310546875 3.74 | |
763 246.180618286133 44683.25 4.53 | |
764 246.202621459961 5074.580078125 0.51 | |
765 262.875 3137.12841796875 0.32 | |
766 | |
767 RECORD_TITLE: MZ:247.1285 | RT:62.9 | grpid:241 | file:NA | adduct:NA | |
768 MS$FOCUSED_ION: PRECURSOR_M/Z 247.12854349772 | |
769 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 | |
770 XCMS groupid (grpid): 241 | |
771 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
772 PK$NUM_PEAK: 5 | |
773 PK$PEAK: m/z int. rel.int. | |
774 138.091583251953 23510.8125 31.71 | |
775 155.117828369141 18610.294921875 25.1 | |
776 183.112762451172 74141.34765625 100 | |
777 229.118713378906 15723.8720703125 21.21 | |
778 247.128883361816 18937.8193359375 25.54 | |
779 | |
780 RECORD_TITLE: MZ:249.0948 | RT:43.9 | grpid:246 | file:NA | adduct:NA | |
781 MS$FOCUSED_ION: PRECURSOR_M/Z 249.094795122248 | |
782 AC$CHROMATOGRAPHY: RETENTION_TIME 43.9150368 | |
783 XCMS groupid (grpid): 246 | |
784 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
785 PK$NUM_PEAK: 35 | |
786 PK$PEAK: m/z int. rel.int. | |
787 100.417434692383 3012.53979492188 0.28 | |
788 102.05534362793 5758.3828125 0.54 | |
789 110.071601867676 46123.9765625 4.3 | |
790 112.037220001221 1072468.03125 100 | |
791 112.310897827148 3575.49780273438 0.33 | |
792 120.003299713135 5156.8876953125 0.48 | |
793 120.065299987793 4691.2216796875 0.44 | |
794 120.065902709961 10654.81640625 0.99 | |
795 125.015129089355 3768.94604492188 0.35 | |
796 130.047882080078 4939.74560546875 0.46 | |
797 130.049179077148 4996.4912109375 0.47 | |
798 132.053268432617 139582.8203125 13.02 | |
799 133.037254333496 29048.3193359375 2.71 | |
800 134.018768310547 11701.443359375 1.09 | |
801 147.712509155273 3520.52807617188 0.33 | |
802 153.063293457031 12238.2700195312 1.14 | |
803 155.546905517578 4072.21923828125 0.38 | |
804 157.506332397461 3476.060546875 0.32 | |
805 160.048057556152 194049.171875 18.09 | |
806 173.029731750488 18022.41015625 1.68 | |
807 177.075286865234 3303.73095703125 0.31 | |
808 178.058631896973 344922.0625 32.16 | |
809 180.905288696289 3644.25463867188 0.34 | |
810 187.095680236816 9869.19897460938 0.92 | |
811 191.040191650391 216094.0078125 20.15 | |
812 191.058059692383 6976.28173828125 0.65 | |
813 191.076469421387 70589.7421875 6.58 | |
814 193.122329711914 6411.677734375 0.6 | |
815 196.547912597656 3137.29174804688 0.29 | |
816 201.074180603027 7072.25317382812 0.66 | |
817 203.089859008789 23535.162109375 2.19 | |
818 203.09098815918 35861.9765625 3.34 | |
819 232.069046020508 176954.0859375 16.5 | |
820 249.095626831055 776862.5 72.44 | |
821 256.981597900391 3960.87768554688 0.37 | |
822 | |
823 RECORD_TITLE: MZ:253.152 | RT:130.8 | grpid:254 | file:NA | adduct:NA | |
824 MS$FOCUSED_ION: PRECURSOR_M/Z 253.152010413701 | |
825 AC$CHROMATOGRAPHY: RETENTION_TIME 130.794318 | |
826 XCMS groupid (grpid): 254 | |
827 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
828 PK$NUM_PEAK: 18 | |
829 PK$PEAK: m/z int. rel.int. | |
830 107.091743469238 2954.37670898438 3.72 | |
831 107.339874267578 2320.88403320312 2.92 | |
832 110.071685791016 35854.03515625 45.17 | |
833 115.528038024902 2485.31811523438 3.13 | |
834 120.081520080566 3132.15551757812 3.95 | |
835 124.155448913574 2436.33129882812 3.07 | |
836 140.068023681641 35309.353515625 44.49 | |
837 141.054458618164 2880.50244140625 3.63 | |
838 153.270446777344 2888.85546875 3.64 | |
839 154.083778381348 21452.6298828125 27.03 | |
840 156.076873779297 3850.58935546875 4.85 | |
841 157.152938842773 2905.64404296875 3.66 | |
842 169.125030517578 2750.21606445312 3.46 | |
843 193.291427612305 2772.30908203125 3.49 | |
844 200.121810913086 2855.59790039062 3.6 | |
845 212.793746948242 3007.59448242188 3.79 | |
846 235.118865966797 4881.416015625 6.15 | |
847 253.152229309082 79373.50390625 100 | |
848 | |
849 RECORD_TITLE: MZ:260.16 | RT:64.4 | grpid:268 | file:NA | adduct:NA | |
850 MS$FOCUSED_ION: PRECURSOR_M/Z 260.159953818855 | |
851 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 | |
852 XCMS groupid (grpid): 268 | |
853 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
854 PK$NUM_PEAK: 18 | |
855 PK$PEAK: m/z int. rel.int. | |
856 101.07137298584 88945.23046875 22.11 | |
857 101.107887268066 11458.4409179688 2.85 | |
858 102.055484771729 26084.1904296875 6.48 | |
859 129.065994262695 76806.580078125 19.1 | |
860 129.102340698242 47012.296875 11.69 | |
861 130.049964904785 364302.375 90.57 | |
862 130.086372375488 29637.9765625 7.37 | |
863 131.118072509766 74113.953125 18.43 | |
864 132.101959228516 53785.2109375 13.37 | |
865 143.117904663086 102293.5859375 25.43 | |
866 147.076377868652 402224.125 100 | |
867 147.112670898438 37525.787109375 9.33 | |
868 157.13346862793 55436.7109375 13.78 | |
869 171.112663269043 16159.1127929688 4.02 | |
870 197.128387451172 91723.1875 22.8 | |
871 243.133743286133 61300.603515625 15.24 | |
872 260.160217285156 64525.95703125 16.04 | |
873 260.196746826172 15505.5068359375 3.85 | |
874 | |
875 RECORD_TITLE: MZ:263.1945 | RT:74.3 | grpid:278 | file:NA | adduct:NA | |
876 MS$FOCUSED_ION: PRECURSOR_M/Z 263.194464580713 | |
877 AC$CHROMATOGRAPHY: RETENTION_TIME 74.297424 | |
878 XCMS groupid (grpid): 278 | |
879 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
880 PK$NUM_PEAK: 20 | |
881 PK$PEAK: m/z int. rel.int. | |
882 102.054862976074 2515.89672851562 17.27 | |
883 104.229377746582 2670.97973632812 18.33 | |
884 107.425888061523 3018.11962890625 20.72 | |
885 115.45637512207 3103.68212890625 21.3 | |
886 125.070919036865 7439.07629394531 51.06 | |
887 126.956985473633 2508.49682617188 17.22 | |
888 132.102081298828 8144.29418945312 55.9 | |
889 142.271881103516 2367.89501953125 16.25 | |
890 143.180847167969 2537.232421875 17.42 | |
891 143.889801025391 2502.43676757812 17.18 | |
892 144.065383911133 4202.63720703125 28.85 | |
893 147.819519042969 3093.35034179688 21.23 | |
894 153.460296630859 2812.95043945312 19.31 | |
895 157.270568847656 2616.5419921875 17.96 | |
896 162.07625579834 5481.19189453125 37.62 | |
897 171.07600402832 5756.02001953125 39.51 | |
898 181.097015380859 4316.86547851562 29.63 | |
899 199.107887268066 14568.2543945312 100 | |
900 215.066757202148 2878.05126953125 19.76 | |
901 263.089477539062 2743.9130859375 18.83 | |
902 | |
903 RECORD_TITLE: MZ:265.0719 | RT:46.2 | grpid:282 | file:NA | adduct:NA | |
904 MS$FOCUSED_ION: PRECURSOR_M/Z 265.07194783613 | |
905 AC$CHROMATOGRAPHY: RETENTION_TIME 46.161033 | |
906 XCMS groupid (grpid): 282 | |
907 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
908 PK$NUM_PEAK: 26 | |
909 PK$PEAK: m/z int. rel.int. | |
910 100.917579650879 5901.88012695312 8.09 | |
911 114.893154144287 26118.32421875 35.8 | |
912 116.069046020508 2184.07983398438 2.99 | |
913 120.003452301025 51449.279296875 70.52 | |
914 120.011451721191 4107.23486328125 5.63 | |
915 120.842704772949 2651.08349609375 3.63 | |
916 128.03197479248 6840.337890625 9.38 | |
917 132.053787231445 2915.28295898438 4 | |
918 132.306900024414 2790.7412109375 3.82 | |
919 143.819931030273 2752.82299804688 3.77 | |
920 150.013809204102 3940.181640625 5.4 | |
921 159.014289855957 11402.33984375 15.63 | |
922 164.029335021973 14976.8408203125 20.53 | |
923 168.126541137695 2528.20141601562 3.47 | |
924 177.02466583252 51129.326171875 70.08 | |
925 178.974731445312 4436.08532714844 6.08 | |
926 191.040214538574 42986.630859375 58.92 | |
927 191.076782226562 12744.0219726562 17.47 | |
928 203.040618896484 12391.6337890625 16.98 | |
929 205.05598449707 3205.2880859375 4.39 | |
930 207.014587402344 72961.2890625 100 | |
931 207.033981323242 5734.98291015625 7.86 | |
932 207.05184173584 14531.7172851562 19.92 | |
933 218.967933654785 9198.8681640625 12.61 | |
934 221.051002502441 15606.8374023438 21.39 | |
935 265.072769165039 5121.220703125 7.02 | |
936 | |
937 RECORD_TITLE: MZ:268.9977 | RT:42.4 | grpid:298 | file:NA | adduct:NA | |
938 MS$FOCUSED_ION: PRECURSOR_M/Z 268.997725920593 | |
939 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 | |
940 XCMS groupid (grpid): 298 | |
941 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
942 PK$NUM_PEAK: 24 | |
943 PK$PEAK: m/z int. rel.int. | |
944 104.992702484131 2385384.125 100 | |
945 112.895988464355 53725.052734375 2.25 | |
946 113.738670349121 3244.43115234375 0.14 | |
947 115.773323059082 2838.77758789062 0.12 | |
948 123.003398895264 4121.5126953125 0.17 | |
949 130.049285888672 3339.44555664062 0.14 | |
950 135.772277832031 3055.81420898438 0.13 | |
951 146.019088745117 20828.4692382812 0.87 | |
952 148.2451171875 3183.01879882812 0.13 | |
953 154.949859619141 3207.18774414062 0.13 | |
954 170.042404174805 13054.3935546875 0.55 | |
955 176.162475585938 3204.0498046875 0.13 | |
956 176.406677246094 3311.90942382812 0.14 | |
957 176.992706298828 5391.88793945312 0.23 | |
958 186.912040710449 34291.3681640625 1.44 | |
959 186.995277404785 71035.099609375 2.98 | |
960 192.990707397461 8688.34057617188 0.36 | |
961 204.922706604004 23608.8330078125 0.99 | |
962 252.058502197266 5009.93701171875 0.21 | |
963 269.039306640625 5043.013671875 0.21 | |
964 269.085510253906 8565.349609375 0.36 | |
965 269.111618041992 15797.35546875 0.66 | |
966 273.454193115234 2715.39135742188 0.11 | |
967 276.519256591797 3091.81103515625 0.13 | |
968 | |
969 RECORD_TITLE: MZ:272.1708 | RT:59.1 | grpid:303 | file:NA | adduct:NA | |
970 MS$FOCUSED_ION: PRECURSOR_M/Z 272.170776556479 | |
971 AC$CHROMATOGRAPHY: RETENTION_TIME 59.113914 | |
972 XCMS groupid (grpid): 303 | |
973 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
974 PK$NUM_PEAK: 34 | |
975 PK$PEAK: m/z int. rel.int. | |
976 100.076290130615 15373.1440429688 2.1 | |
977 110.07160949707 5794.01782226562 0.79 | |
978 112.087249755859 249888.84375 34.2 | |
979 115.086818695068 27925.59375 3.82 | |
980 116.070880889893 383195.171875 52.45 | |
981 125.071502685547 6160.11779785156 0.84 | |
982 127.050369262695 6405.94409179688 0.88 | |
983 128.070724487305 5714.35791015625 0.78 | |
984 130.097694396973 15292.7739257812 2.09 | |
985 138.055046081543 6695.54516601562 0.92 | |
986 140.081733703613 37654.05078125 5.15 | |
987 151.12313079834 15857.6005859375 2.17 | |
988 157.108329772949 91780.6484375 12.56 | |
989 158.092407226562 96465.91796875 13.2 | |
990 167.11833190918 5960.1396484375 0.82 | |
991 168.990600585938 9701.21533203125 1.33 | |
992 172.985542297363 6796.45141601562 0.93 | |
993 175.118927001953 405866.296875 55.55 | |
994 181.986015319824 16487.8764648438 2.26 | |
995 192.11311340332 10794.48046875 1.48 | |
996 194.129043579102 12971.6772460938 1.78 | |
997 195.112998962402 81582.58203125 11.17 | |
998 196.09642791748 30589.373046875 4.19 | |
999 199.996185302734 3998.71301269531 0.55 | |
1000 209.139106750488 5358.55688476562 0.73 | |
1001 212.139236450195 4401.76123046875 0.6 | |
1002 213.123260498047 226357.9765625 30.98 | |
1003 213.143684387207 5190.94213867188 0.71 | |
1004 226.118835449219 8838.80078125 1.21 | |
1005 237.134162902832 4934.0205078125 0.68 | |
1006 238.117828369141 50502.14453125 6.91 | |
1007 254.160888671875 76172.712890625 10.43 | |
1008 255.14493560791 201649.6171875 27.6 | |
1009 272.171432495117 730590.25 100 | |
1010 | |
1011 RECORD_TITLE: MZ:274.1757 | RT:93.5 | grpid:306 | file:NA | adduct:NA | |
1012 MS$FOCUSED_ION: PRECURSOR_M/Z 274.175657429697 | |
1013 AC$CHROMATOGRAPHY: RETENTION_TIME 93.504684 | |
1014 XCMS groupid (grpid): 306 | |
1015 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
1016 PK$NUM_PEAK: 7 | |
1017 PK$PEAK: m/z int. rel.int. | |
1018 115.086799621582 4384.91125488281 3.04 | |
1019 157.133560180664 144051.40234375 100 | |
1020 161.092239379883 101951.368164062 70.77 | |
1021 171.149185180664 83047.671875 57.65 | |
1022 175.107788085938 28340.4921875 19.67 | |
1023 185.128562927246 53323.5327148438 37.02 | |
1024 199.144134521484 8823.5625 6.13 | |
1025 | |
1026 RECORD_TITLE: MZ:277.1029 | RT:34 | grpid:311 | file:NA | adduct:NA | |
1027 MS$FOCUSED_ION: PRECURSOR_M/Z 277.102858679325 | |
1028 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 | |
1029 XCMS groupid (grpid): 311 | |
1030 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
1031 PK$NUM_PEAK: 9 | |
1032 PK$PEAK: m/z int. rel.int. | |
1033 102.055404663086 50160.4453125 61.35 | |
1034 103.058689117432 30321.7890625 37.09 | |
1035 130.049987792969 81759.015625 100 | |
1036 131.053558349609 65911.845703125 80.62 | |
1037 148.060333251953 60141.9609375 73.56 | |
1038 149.063926696777 48054.1865234375 58.78 | |
1039 168.065742492676 7964.74584960938 9.74 | |
1040 242.085220336914 16946.2666015625 20.73 | |
1041 260.095977783203 11718.8095703125 14.33 | |
1042 | |
1043 RECORD_TITLE: MZ:279.1033 | RT:63.7 | grpid:313 | file:NA | adduct:NA | |
1044 MS$FOCUSED_ION: PRECURSOR_M/Z 279.103270568746 | |
1045 AC$CHROMATOGRAPHY: RETENTION_TIME 63.683916 | |
1046 XCMS groupid (grpid): 313 | |
1047 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
1048 PK$NUM_PEAK: 27 | |
1049 PK$PEAK: m/z int. rel.int. | |
1050 102.055374145508 99060.15625 12.22 | |
1051 104.053268432617 810346.25 100 | |
1052 105.037216186523 4860.92724609375 0.6 | |
1053 105.119819641113 3536.46728515625 0.44 | |
1054 121.028755187988 4230.94873046875 0.52 | |
1055 122.060264587402 48331.40625 5.96 | |
1056 130.049957275391 166260.296875 20.52 | |
1057 130.059768676758 5725.16845703125 0.71 | |
1058 131.016021728516 21972.888671875 2.71 | |
1059 133.031845092773 643111.375 79.36 | |
1060 136.075653076172 6655.1328125 0.82 | |
1061 138.59294128418 3106.81518554688 0.38 | |
1062 140.033798217773 4807.77783203125 0.59 | |
1063 140.070190429688 5408.396484375 0.67 | |
1064 142.049545288086 3321.40600585938 0.41 | |
1065 147.306976318359 3170.48095703125 0.39 | |
1066 149.023406982422 131090.984375 16.18 | |
1067 150.058334350586 539588 66.59 | |
1068 153.8173828125 2858.638671875 0.35 | |
1069 167.081314086914 15029.8408203125 1.85 | |
1070 168.065551757812 121723.78125 15.02 | |
1071 170.062957763672 31012.787109375 3.83 | |
1072 185.091812133789 4823.31982421875 0.6 | |
1073 186.126800537109 3235.509765625 0.4 | |
1074 216.06852722168 75573.1875 9.33 | |
1075 262.074645996094 45437.76171875 5.61 | |
1076 279.099304199219 7316.77685546875 0.9 | |
1077 | |
1078 RECORD_TITLE: MZ:280.0487 | RT:70.5 | grpid:315 | file:NA | adduct:NA | |
1079 MS$FOCUSED_ION: PRECURSOR_M/Z 280.048703311343 | |
1080 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 | |
1081 XCMS groupid (grpid): 315 | |
1082 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
1083 PK$NUM_PEAK: 64 | |
1084 PK$PEAK: m/z int. rel.int. | |
1085 116.98596572876 61798.4921875 36.7 | |
1086 120.081001281738 11129.6591796875 6.61 | |
1087 122.500762939453 2979.67431640625 1.77 | |
1088 123.669364929199 2818.08227539062 1.67 | |
1089 124.297996520996 2718.25439453125 1.61 | |
1090 126.041282653809 2491.48876953125 1.48 | |
1091 134.996688842773 50228.63671875 29.83 | |
1092 135.49528503418 2877.74267578125 1.71 | |
1093 135.777297973633 2776.31372070312 1.65 | |
1094 136.076446533203 2825.89599609375 1.68 | |
1095 140.002098083496 10751.1904296875 6.39 | |
1096 149.023277282715 8917.1533203125 5.3 | |
1097 150.026840209961 13717.3823242188 8.15 | |
1098 153.006996154785 5331.53100585938 3.17 | |
1099 158.012390136719 19069.6362304688 11.33 | |
1100 165.993629455566 13241.3037109375 7.86 | |
1101 169.017456054688 13469.8449707031 8 | |
1102 176.023086547852 3675.767578125 2.18 | |
1103 181.017181396484 10685.3251953125 6.35 | |
1104 183.033027648926 11589.2138671875 6.88 | |
1105 183.073997497559 4341.4931640625 2.58 | |
1106 184.004425048828 64257.958984375 38.16 | |
1107 187.028060913086 20497.5346679688 12.17 | |
1108 189.010116577148 3022.36352539062 1.79 | |
1109 192.031799316406 21062.65234375 12.51 | |
1110 192.032958984375 60132.24609375 35.71 | |
1111 194.048889160156 30368.8994140625 18.04 | |
1112 196.004333496094 4326.826171875 2.57 | |
1113 197.012634277344 5415.9453125 3.22 | |
1114 199.02751159668 3031.81616210938 1.8 | |
1115 201.04370880127 17200.8422851562 10.22 | |
1116 202.015258789062 14707.4057617188 8.73 | |
1117 206.012451171875 10541.4848632812 6.26 | |
1118 207.019973754883 17314.962890625 10.28 | |
1119 208.028656005859 6188.95556640625 3.68 | |
1120 209.879653930664 2802.0390625 1.66 | |
1121 210.043609619141 38763.333984375 23.02 | |
1122 212.058746337891 31749.2138671875 18.86 | |
1123 214.049499511719 3524.46118164062 2.09 | |
1124 216.12255859375 3983.77563476562 2.37 | |
1125 220.028350830078 27485.8828125 16.32 | |
1126 224.022994995117 39214.3447265625 23.29 | |
1127 225.031646728516 4745.40576171875 2.82 | |
1128 226.31071472168 2903.41137695312 1.72 | |
1129 232.589385986328 3353.01708984375 1.99 | |
1130 233.060745239258 14478.4443359375 8.6 | |
1131 235.027847290039 17812.7006835938 10.58 | |
1132 235.075042724609 10675.3815917969 6.34 | |
1133 238.038345336914 112116.19140625 66.58 | |
1134 242.033256530762 26456.486328125 15.71 | |
1135 247.039764404297 10463.0517578125 6.21 | |
1136 252.053573608398 3761.64624023438 2.23 | |
1137 253.038848876953 11243.70703125 6.68 | |
1138 256.048934936523 168380.69140625 100 | |
1139 257.906707763672 2842.23803710938 1.69 | |
1140 258.058746337891 2875.9072265625 1.71 | |
1141 260.416839599609 3550.6279296875 2.11 | |
1142 261.0546875 50311.10546875 29.88 | |
1143 274.060211181641 10396.4326171875 6.17 | |
1144 279.065093994141 38826.17578125 23.06 | |
1145 279.905609130859 3107.13793945312 1.85 | |
1146 280.049163818359 13564.6298828125 8.06 | |
1147 280.126480102539 3986.17358398438 2.37 | |
1148 302.081359863281 12904.4560546875 7.66 | |
1149 | |
1150 RECORD_TITLE: MZ:281.1525 | RT:75 | grpid:320 | file:NA | adduct:NA | |
1151 MS$FOCUSED_ION: PRECURSOR_M/Z 281.15252384442 | |
1152 AC$CHROMATOGRAPHY: RETENTION_TIME 75.040038 | |
1153 XCMS groupid (grpid): 320 | |
1154 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
1155 PK$NUM_PEAK: 15 | |
1156 PK$PEAK: m/z int. rel.int. | |
1157 101.264610290527 2750.7802734375 0.33 | |
1158 103.054683685303 29620.525390625 3.51 | |
1159 119.951507568359 2629.16333007812 0.31 | |
1160 120.081024169922 843602.5625 100 | |
1161 134.044914245605 4878.39013671875 0.58 | |
1162 143.130569458008 2861.20629882812 0.34 | |
1163 150.797470092773 2805.65991210938 0.33 | |
1164 153.656585693359 2774.79541015625 0.33 | |
1165 153.720336914062 3543.21435546875 0.42 | |
1166 157.364059448242 2556.23803710938 0.3 | |
1167 189.584426879883 3025.72802734375 0.36 | |
1168 196.631576538086 2650.54321289062 0.31 | |
1169 221.813919067383 2534.84301757812 0.3 | |
1170 239.329803466797 2676.6943359375 0.32 | |
1171 267.996520996094 2868.07666015625 0.34 | |
1172 | |
1173 RECORD_TITLE: MZ:285.0838 | RT:83.4 | grpid:329 | file:NA | adduct:NA | |
1174 MS$FOCUSED_ION: PRECURSOR_M/Z 285.083759240311 | |
1175 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 | |
1176 XCMS groupid (grpid): 329 | |
1177 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
1178 PK$NUM_PEAK: 10 | |
1179 PK$PEAK: m/z int. rel.int. | |
1180 103.039367675781 34832.5 1.31 | |
1181 110.035217285156 114180.3125 4.3 | |
1182 110.071636199951 9775.0302734375 0.37 | |
1183 115.039245605469 143172.0625 5.39 | |
1184 128.045837402344 25904.94140625 0.98 | |
1185 133.049606323242 164647.703125 6.2 | |
1186 136.014129638672 190198.140625 7.16 | |
1187 153.040679931641 2656807.5 100 | |
1188 154.024673461914 285199.78125 10.73 | |
1189 154.037750244141 3651.73815917969 0.14 | |
1190 | |
1191 RECORD_TITLE: MZ:287.052 | RT:43.2 | grpid:332 | file:NA | adduct:NA | |
1192 MS$FOCUSED_ION: PRECURSOR_M/Z 287.052049791825 | |
1193 AC$CHROMATOGRAPHY: RETENTION_TIME 43.1829192 | |
1194 XCMS groupid (grpid): 332 | |
1195 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
1196 PK$NUM_PEAK: 12 | |
1197 PK$PEAK: m/z int. rel.int. | |
1198 111.116577148438 2635.97485351562 3.74 | |
1199 113.805793762207 2529.7333984375 3.59 | |
1200 127.086990356445 3527.62426757812 5 | |
1201 160.03483581543 3110.06176757812 4.41 | |
1202 176.903930664062 2737.58935546875 3.88 | |
1203 194.251007080078 2985.20288085938 4.23 | |
1204 200.040542602539 2946.06127929688 4.18 | |
1205 214.034713745117 5480.310546875 7.77 | |
1206 230.111846923828 3778.5263671875 5.36 | |
1207 269.040222167969 2981.3544921875 4.23 | |
1208 287.050201416016 70541.3828125 100 | |
1209 304.021636962891 2973.06982421875 4.21 | |
1210 | |
1211 RECORD_TITLE: MZ:292.1947 | RT:44.8 | grpid:346 | file:NA | adduct:NA | |
1212 MS$FOCUSED_ION: PRECURSOR_M/Z 292.194651731624 | |
1213 AC$CHROMATOGRAPHY: RETENTION_TIME 44.7995376 | |
1214 XCMS groupid (grpid): 346 | |
1215 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
1216 PK$NUM_PEAK: 17 | |
1217 PK$PEAK: m/z int. rel.int. | |
1218 112.08748626709 146886.8125 0.82 | |
1219 112.094039916992 21488.705078125 0.12 | |
1220 113.071746826172 19570.8203125 0.11 | |
1221 114.102615356445 20782.029296875 0.12 | |
1222 115.087265014648 22572.4765625 0.13 | |
1223 116.070877075195 1167010.625 6.51 | |
1224 118.086471557617 17936758 100 | |
1225 130.088272094727 18935.30078125 0.11 | |
1226 130.097534179688 535976.9375 2.99 | |
1227 157.108123779297 159862.4375 0.89 | |
1228 158.092407226562 499801.9375 2.79 | |
1229 173.093551635742 16882.005859375 0.09 | |
1230 175.118896484375 6728599.5 37.51 | |
1231 248.061279296875 26782.0078125 0.15 | |
1232 287.312866210938 15858.4033203125 0.09 | |
1233 303.088562011719 14864.9921875 0.08 | |
1234 309.474395751953 14699.423828125 0.08 | |
1235 | |
1236 RECORD_TITLE: MZ:294.1544 | RT:92.7 | grpid:350 | file:NA | adduct:NA | |
1237 MS$FOCUSED_ION: PRECURSOR_M/Z 294.154362544209 | |
1238 AC$CHROMATOGRAPHY: RETENTION_TIME 92.725812 | |
1239 XCMS groupid (grpid): 350 | |
1240 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
1241 PK$NUM_PEAK: 23 | |
1242 PK$PEAK: m/z int. rel.int. | |
1243 100.039585113525 9444.572265625 2.1 | |
1244 100.112510681152 4955.95324707031 1.1 | |
1245 112.039520263672 31905.9140625 7.1 | |
1246 127.039150238037 61312.3046875 13.64 | |
1247 128.107162475586 42391.6171875 9.43 | |
1248 132.102005004883 103454.9296875 23.01 | |
1249 138.054862976074 10511.0197753906 2.34 | |
1250 143.057632446289 38482.171875 8.56 | |
1251 144.101860046387 65653.876953125 14.6 | |
1252 145.049560546875 9926.17553710938 2.21 | |
1253 156.065551757812 4761.87841796875 1.06 | |
1254 161.068237304688 45802.732421875 10.19 | |
1255 164.107009887695 19570.392578125 4.35 | |
1256 168.101844787598 17490.9350585938 3.89 | |
1257 170.117294311523 17648.171875 3.93 | |
1258 182.117782592773 6638.52709960938 1.48 | |
1259 194.117576599121 10761.9438476562 2.39 | |
1260 210.112579345703 30784.28515625 6.85 | |
1261 212.128120422363 113259.09375 25.19 | |
1262 230.138610839844 449533.796875 100 | |
1263 248.149200439453 51917.765625 11.55 | |
1264 258.133483886719 262517.1796875 58.4 | |
1265 276.143981933594 282184.421875 62.77 | |
1266 | |
1267 RECORD_TITLE: MZ:295.1284 | RT:76.5 | grpid:353 | file:NA | adduct:NA | |
1268 MS$FOCUSED_ION: PRECURSOR_M/Z 295.128370886131 | |
1269 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 | |
1270 XCMS groupid (grpid): 353 | |
1271 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
1272 PK$NUM_PEAK: 17 | |
1273 PK$PEAK: m/z int. rel.int. | |
1274 102.055332183838 142006.7578125 1.76 | |
1275 103.047687530518 8375.70458984375 0.1 | |
1276 103.054668426514 268094.84375 3.32 | |
1277 120.080982208252 8079321.5 100 | |
1278 130.049942016602 198549.390625 2.46 | |
1279 131.049301147461 36250.283203125 0.45 | |
1280 138.368667602539 5218.921875 0.06 | |
1281 148.060356140137 534186.1875 6.61 | |
1282 148.891082763672 5547.021484375 0.07 | |
1283 177.852951049805 5688.75244140625 0.07 | |
1284 186.091201782227 6964.56787109375 0.09 | |
1285 249.123100280762 17289.486328125 0.21 | |
1286 256.870849609375 6559.6240234375 0.08 | |
1287 260.092071533203 5487.70556640625 0.07 | |
1288 277.120513916016 6250.375 0.08 | |
1289 288.727630615234 5923.0712890625 0.07 | |
1290 295.128723144531 58788.61328125 0.73 | |
1291 | |
1292 RECORD_TITLE: MZ:296.0658 | RT:42.4 | grpid:354 | file:NA | adduct:NA | |
1293 MS$FOCUSED_ION: PRECURSOR_M/Z 296.065756003644 | |
1294 AC$CHROMATOGRAPHY: RETENTION_TIME 42.4292958 | |
1295 XCMS groupid (grpid): 354 | |
1296 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
1297 PK$NUM_PEAK: 17 | |
1298 PK$PEAK: m/z int. rel.int. | |
1299 104.107410430908 45445.0532226562 28.44 | |
1300 110.071598052979 51516.23046875 32.24 | |
1301 120.003589630127 9061.71264648438 5.67 | |
1302 123.053497314453 3491.818359375 2.19 | |
1303 134.01887512207 106217.15625 66.47 | |
1304 136.075775146484 159790.208984375 100 | |
1305 151.047775268555 36674.7578125 22.95 | |
1306 152.031753540039 35819.25 22.42 | |
1307 164.930152893066 28944.359375 18.11 | |
1308 169.058418273926 38966.01171875 24.39 | |
1309 169.094543457031 6104.97998046875 3.82 | |
1310 180.001739501953 3172.265625 1.99 | |
1311 180.903884887695 14926.0913085938 9.34 | |
1312 253.0791015625 5362.046875 3.36 | |
1313 280.089813232422 7840.12280273438 4.91 | |
1314 281.073699951172 8634.50512695312 5.4 | |
1315 298.06755065918 7433.56958007812 4.65 | |
1316 | |
1317 RECORD_TITLE: MZ:302.1706 | RT:88.9 | grpid:369 | file:NA | adduct:NA | |
1318 MS$FOCUSED_ION: PRECURSOR_M/Z 302.170645577843 | |
1319 AC$CHROMATOGRAPHY: RETENTION_TIME 88.866054 | |
1320 XCMS groupid (grpid): 369 | |
1321 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
1322 PK$NUM_PEAK: 11 | |
1323 PK$PEAK: m/z int. rel.int. | |
1324 111.092044830322 3689.33081054688 1.1 | |
1325 116.070919036865 336741.171875 100 | |
1326 159.112739562988 52682.78515625 15.64 | |
1327 167.081245422363 3685.39794921875 1.09 | |
1328 167.082145690918 4190.14318847656 1.24 | |
1329 171.07633972168 4355.65686035156 1.29 | |
1330 185.092567443848 8349.00219726562 2.48 | |
1331 187.107933044434 19301.447265625 5.73 | |
1332 189.086318969727 22890.203125 6.8 | |
1333 203.102607727051 91094.42578125 27.05 | |
1334 213.087280273438 7243.43408203125 2.15 | |
1335 | |
1336 RECORD_TITLE: MZ:303.1651 | RT:61.4 | grpid:373 | file:NA | adduct:NA | |
1337 MS$FOCUSED_ION: PRECURSOR_M/Z 303.165091499144 | |
1338 AC$CHROMATOGRAPHY: RETENTION_TIME 61.39704 | |
1339 XCMS groupid (grpid): 373 | |
1340 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
1341 PK$NUM_PEAK: 41 | |
1342 PK$PEAK: m/z int. rel.int. | |
1343 101.071464538574 18300.72265625 15.38 | |
1344 110.023998260498 48480.4204101562 40.75 | |
1345 113.107967376709 3844.98352050781 3.23 | |
1346 124.03946685791 13353.3503417969 11.22 | |
1347 124.075870513916 5861.478515625 4.93 | |
1348 127.050140380859 4493.58642578125 3.78 | |
1349 129.066055297852 4448.10009765625 3.74 | |
1350 129.102584838867 12039.0185546875 10.12 | |
1351 130.049987792969 118967.69140625 100 | |
1352 131.045135498047 25015.6328125 21.03 | |
1353 138.091522216797 15838.521484375 13.31 | |
1354 141.065841674805 13160.8203125 11.06 | |
1355 141.102478027344 16653.923828125 14 | |
1356 143.118049621582 114683.799316406 96.4 | |
1357 147.076370239258 63123.45703125 53.06 | |
1358 152.03392791748 4913.28955078125 4.13 | |
1359 152.070350646973 12275.3500976562 10.32 | |
1360 155.04541015625 5225.84326171875 4.39 | |
1361 155.118179321289 7250.77001953125 6.09 | |
1362 156.02904510498 104355.20703125 87.72 | |
1363 157.097358703613 9219.17309570312 7.75 | |
1364 158.092620849609 18440.1302490234 15.5 | |
1365 169.060928344727 6712.3115234375 5.64 | |
1366 170.044723510742 58722.150390625 49.36 | |
1367 171.112854003906 12748.3640136719 10.72 | |
1368 172.071853637695 12358.83984375 10.39 | |
1369 173.055656433105 101685.10546875 85.47 | |
1370 182.129089355469 23088.28125 19.41 | |
1371 183.112991333008 70923.25 59.62 | |
1372 186.087554931641 6614.74169921875 5.56 | |
1373 187.071189880371 61023.685546875 51.29 | |
1374 190.082206726074 87795.796875 73.8 | |
1375 199.107192993164 6823.1240234375 5.74 | |
1376 200.139785766602 12713.0029296875 10.69 | |
1377 204.097816467285 67561.6640625 56.79 | |
1378 211.107727050781 19553.7563476562 16.44 | |
1379 223.107292175293 15609.9038085938 13.12 | |
1380 228.134773254395 16161.6909179688 13.58 | |
1381 258.145492553711 12506.9262695312 10.51 | |
1382 261.076461791992 5600.09375 4.71 | |
1383 285.155197143555 19601.1606445312 16.48 | |
1384 | |
1385 RECORD_TITLE: MZ:306.1653 | RT:60.6 | grpid:379 | file:NA | adduct:NA | |
1386 MS$FOCUSED_ION: PRECURSOR_M/Z 306.165343359271 | |
1387 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 | |
1388 XCMS groupid (grpid): 379 | |
1389 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
1390 PK$NUM_PEAK: 39 | |
1391 PK$PEAK: m/z int. rel.int. | |
1392 102.055488586426 3576.6201171875 2.29 | |
1393 106.050338745117 60478.6015625 38.68 | |
1394 112.64949798584 2889.20166015625 1.85 | |
1395 114.09162902832 24265.951171875 15.52 | |
1396 116.034889221191 3464.34204101562 2.22 | |
1397 116.070892333984 42441.279296875 27.14 | |
1398 118.086521148682 12694.5551757812 8.12 | |
1399 120.065841674805 5843.3857421875 3.74 | |
1400 125.10701751709 6236.45361328125 3.99 | |
1401 125.107727050781 4460.64892578125 2.85 | |
1402 143.08162689209 16575.1611328125 10.6 | |
1403 145.061111450195 4047.91162109375 2.59 | |
1404 155.118011474609 5382.689453125 3.44 | |
1405 155.11897277832 3734.548828125 2.39 | |
1406 157.060935974121 24250.25 15.51 | |
1407 159.112808227539 156353.765625 100 | |
1408 159.113739013672 3697.47241210938 2.36 | |
1409 161.092155456543 34923.1943359375 22.34 | |
1410 166.177749633789 2888.244140625 1.85 | |
1411 171.077407836914 4816.36328125 3.08 | |
1412 173.128448486328 89239.515625 57.08 | |
1413 175.071128845215 43445.947265625 27.79 | |
1414 183.112617492676 4955.513671875 3.17 | |
1415 187.107650756836 12120.2392578125 7.75 | |
1416 189.087104797363 19462.6240234375 12.45 | |
1417 193.081977844238 92993.50390625 59.48 | |
1418 198.921890258789 3008.00170898438 1.92 | |
1419 201.123252868652 39084.212890625 25 | |
1420 202.244415283203 3381.41357421875 2.16 | |
1421 205.11808013916 20551.8833007812 13.14 | |
1422 207.097396850586 3845.00024414062 2.46 | |
1423 208.270767211914 3350.55541992188 2.14 | |
1424 219.135238647461 3163.32836914062 2.02 | |
1425 255.378860473633 3034.83129882812 1.94 | |
1426 270.143188476562 3606.33642578125 2.31 | |
1427 276.966583251953 3468.1474609375 2.22 | |
1428 304.058044433594 3342.54663085938 2.14 | |
1429 304.39501953125 3399.11840820312 2.17 | |
1430 309.902038574219 3108.3212890625 1.99 | |
1431 | |
1432 RECORD_TITLE: MZ:307.0652 | RT:83.4 | grpid:381 | file:NA | adduct:NA | |
1433 MS$FOCUSED_ION: PRECURSOR_M/Z 307.065221870812 | |
1434 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 | |
1435 XCMS groupid (grpid): 381 | |
1436 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
1437 PK$NUM_PEAK: 14 | |
1438 PK$PEAK: m/z int. rel.int. | |
1439 118.766929626465 2792.95947265625 0.21 | |
1440 133.049362182617 4987.00708007812 0.38 | |
1441 155.031463623047 6253.12939453125 0.48 | |
1442 155.032363891602 3902.88134765625 0.3 | |
1443 156.391296386719 3223.2578125 0.25 | |
1444 173.128509521484 4659.6298828125 0.36 | |
1445 174.131927490234 11407.2829589844 0.88 | |
1446 175.022644042969 1303447.25 100 | |
1447 193.032424926758 3446.2578125 0.26 | |
1448 193.298492431641 2871.95751953125 0.22 | |
1449 194.809097290039 2825.58129882812 0.22 | |
1450 216.04899597168 19431.1591796875 1.49 | |
1451 294.689575195312 3187.49096679688 0.24 | |
1452 307.064880371094 112655.33203125 8.64 | |
1453 | |
1454 RECORD_TITLE: MZ:310.1362 | RT:64.4 | grpid:390 | file:NA | adduct:NA | |
1455 MS$FOCUSED_ION: PRECURSOR_M/Z 310.136154574354 | |
1456 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 | |
1457 XCMS groupid (grpid): 390 | |
1458 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
1459 PK$NUM_PEAK: 8 | |
1460 PK$PEAK: m/z int. rel.int. | |
1461 112.037281036377 85147.5859375 27.02 | |
1462 136.075698852539 6109.5654296875 1.94 | |
1463 140.068290710449 10018.8166503906 3.18 | |
1464 150.052665710449 61469.9375 19.51 | |
1465 211.104759216309 13888.5063476562 4.41 | |
1466 221.125801086426 5436.90771484375 1.73 | |
1467 239.136528015137 118789.87890625 37.69 | |
1468 310.173461914062 315141.34375 100 | |
1469 | |
1470 RECORD_TITLE: MZ:311.1234 | RT:60.6 | grpid:391 | file:NA | adduct:NA | |
1471 MS$FOCUSED_ION: PRECURSOR_M/Z 311.123379951208 | |
1472 AC$CHROMATOGRAPHY: RETENTION_TIME 60.634806 | |
1473 XCMS groupid (grpid): 391 | |
1474 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
1475 PK$NUM_PEAK: 26 | |
1476 PK$PEAK: m/z int. rel.int. | |
1477 102.055355072021 50134.0400390625 6.1 | |
1478 107.04927444458 12013.4572753906 1.46 | |
1479 119.049381256104 147124.9453125 17.91 | |
1480 120.052787780762 10326.5603027344 1.26 | |
1481 121.065071105957 11237.3334960938 1.37 | |
1482 123.044284820557 212768.369140625 25.91 | |
1483 125.071075439453 5314.79223632812 0.65 | |
1484 130.049957275391 172159.390625 20.96 | |
1485 131.053672790527 29080.9599609375 3.54 | |
1486 136.075721740723 821289.8125 100 | |
1487 137.060760498047 3881.92492675781 0.47 | |
1488 137.079208374023 93793.65625 11.42 | |
1489 147.043998718262 117812.943359375 14.34 | |
1490 147.076271057129 46299.0361328125 5.64 | |
1491 148.079872131348 27249.5419921875 3.32 | |
1492 153.065826416016 16059.1528320312 1.96 | |
1493 165.054618835449 473759.9296875 57.68 | |
1494 182.081199645996 298031.328125 36.29 | |
1495 202.086204528809 92862.9609375 11.31 | |
1496 208.105644226074 6027.32958984375 0.73 | |
1497 212.064224243164 40951.513671875 4.99 | |
1498 247.107452392578 206649.390625 25.16 | |
1499 248.09130859375 111737.50390625 13.61 | |
1500 294.09651184082 75939.826171875 9.25 | |
1501 311.131500244141 43559.3193359375 5.3 | |
1502 311.137954711914 3476.56726074219 0.42 | |
1503 | |
1504 RECORD_TITLE: MZ:313.1745 | RT:70.5 | grpid:397 | file:NA | adduct:NA | |
1505 MS$FOCUSED_ION: PRECURSOR_M/Z 313.174482616203 | |
1506 AC$CHROMATOGRAPHY: RETENTION_TIME 70.461672 | |
1507 XCMS groupid (grpid): 397 | |
1508 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
1509 PK$NUM_PEAK: 19 | |
1510 PK$PEAK: m/z int. rel.int. | |
1511 101.525428771973 4244.95068359375 35.51 | |
1512 101.695213317871 3385.59912109375 28.32 | |
1513 119.048828125 4152.005859375 34.74 | |
1514 123.044132232666 3785.5224609375 31.67 | |
1515 124.907073974609 4038.091796875 33.78 | |
1516 126.253456115723 3662.13037109375 30.64 | |
1517 130.359146118164 3944.45581054688 33 | |
1518 136.075408935547 7209.80151367188 60.32 | |
1519 145.595932006836 3384.28491210938 28.31 | |
1520 150.716735839844 4027.36254882812 33.69 | |
1521 165.054832458496 11952.9467773438 100 | |
1522 182.080932617188 4217.93798828125 35.29 | |
1523 183.308929443359 3979.28833007812 33.29 | |
1524 190.214126586914 3634.75854492188 30.41 | |
1525 275.897308349609 4505.84912109375 37.7 | |
1526 285.324310302734 4988.541015625 41.73 | |
1527 313.157730102539 5351.81689453125 44.77 | |
1528 324.759063720703 3623.89794921875 30.32 | |
1529 329.386474609375 3902.72241210938 32.65 | |
1530 | |
1531 RECORD_TITLE: MZ:317.1788 | RT:69.2 | grpid:407 | file:NA | adduct:NA | |
1532 MS$FOCUSED_ION: PRECURSOR_M/Z 317.178762768594 | |
1533 AC$CHROMATOGRAPHY: RETENTION_TIME 69.154026 | |
1534 XCMS groupid (grpid): 407 | |
1535 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
1536 PK$NUM_PEAK: 59 | |
1537 PK$PEAK: m/z int. rel.int. | |
1538 100.000617980957 2764.93823242188 1.39 | |
1539 101.071342468262 52776.33203125 26.46 | |
1540 110.060340881348 24591.759765625 12.33 | |
1541 111.924682617188 2987.87060546875 1.5 | |
1542 113.071136474609 3521.54345703125 1.77 | |
1543 113.107749938965 4745.8115234375 2.38 | |
1544 116.03458404541 7157.07080078125 3.59 | |
1545 118.086532592773 152523.0625 76.46 | |
1546 124.039489746094 95420.796875 47.83 | |
1547 124.0751953125 5830.203125 2.92 | |
1548 125.355590820312 2952.05908203125 1.48 | |
1549 127.08674621582 14919.6650390625 7.48 | |
1550 129.065933227539 16939.873046875 8.49 | |
1551 129.102073669434 5174.90893554688 2.59 | |
1552 129.56950378418 3229.58862304688 1.62 | |
1553 131.118225097656 17803.7077636719 8.92 | |
1554 133.050811767578 7192.8984375 3.61 | |
1555 133.060806274414 179811.671875 90.14 | |
1556 138.091178894043 11768.0251464844 5.9 | |
1557 141.065505981445 5540.62353515625 2.78 | |
1558 141.102127075195 18097.263671875 9.07 | |
1559 141.112274169922 3000.49243164062 1.5 | |
1560 143.117965698242 4690.75146484375 2.35 | |
1561 145.060546875 39804.20703125 19.95 | |
1562 154.09748840332 199481.4375 100 | |
1563 154.110397338867 6653.892578125 3.34 | |
1564 155.015762329102 4930.830078125 2.47 | |
1565 155.081466674805 134560.96875 67.46 | |
1566 155.117683410645 9135.45166015625 4.58 | |
1567 155.152099609375 3026.45239257812 1.52 | |
1568 157.133438110352 94024.890625 47.13 | |
1569 158.092193603516 6244.7109375 3.13 | |
1570 169.060424804688 5067.861328125 2.54 | |
1571 170.044631958008 96956.9140625 48.6 | |
1572 172.10791015625 36266.9609375 18.18 | |
1573 178.415512084961 2798.56494140625 1.4 | |
1574 182.092483520508 98820.796875 49.54 | |
1575 182.128387451172 56813.08203125 28.48 | |
1576 183.076568603516 32172.50390625 16.13 | |
1577 183.112602233887 49895.705078125 25.01 | |
1578 185.128265380859 24880.546875 12.47 | |
1579 186.08716583252 24211.0078125 12.14 | |
1580 187.071311950684 88360.20703125 44.29 | |
1581 189.123641967773 17734.556640625 8.89 | |
1582 196.948913574219 2996.55834960938 1.5 | |
1583 200.103057861328 19847.759765625 9.95 | |
1584 200.139114379883 16344.5825195312 8.19 | |
1585 201.124221801758 4613.8994140625 2.31 | |
1586 204.097801208496 76574.49609375 38.39 | |
1587 208.096878051758 5119.6318359375 2.57 | |
1588 210.124572753906 14695.6591796875 7.37 | |
1589 211.107757568359 18789.5859375 9.42 | |
1590 225.123199462891 4797.7587890625 2.41 | |
1591 228.134841918945 26519.537109375 13.29 | |
1592 245.35807800293 3679.95971679688 1.84 | |
1593 255.133773803711 6747.7666015625 3.38 | |
1594 272.159423828125 10641.6845703125 5.33 | |
1595 299.171508789062 68947.8515625 34.56 | |
1596 317.116455078125 4209.64306640625 2.11 | |
1597 | |
1598 RECORD_TITLE: MZ:320.1805 | RT:62.9 | grpid:415 | file:NA | adduct:NA | |
1599 MS$FOCUSED_ION: PRECURSOR_M/Z 320.180476490627 | |
1600 AC$CHROMATOGRAPHY: RETENTION_TIME 62.924034 | |
1601 XCMS groupid (grpid): 415 | |
1602 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
1603 PK$NUM_PEAK: 33 | |
1604 PK$PEAK: m/z int. rel.int. | |
1605 101.071388244629 143180.492919922 20.61 | |
1606 102.055271148682 24799.04296875 3.57 | |
1607 110.071514129639 4683.70764160156 0.67 | |
1608 110.096813201904 52555.44140625 7.56 | |
1609 112.075988769531 34526.7607421875 4.97 | |
1610 112.112503051758 26669.7333984375 3.84 | |
1611 113.071197509766 4852.32629394531 0.7 | |
1612 118.086502075195 21080.421875 3.03 | |
1613 120.065803527832 56865.564453125 8.19 | |
1614 128.107093811035 220110.3671875 31.68 | |
1615 129.102348327637 93544.12890625 13.46 | |
1616 130.049896240234 14120.724609375 2.03 | |
1617 130.086334228516 207334.921875 29.84 | |
1618 138.09105682373 10252.4157714844 1.48 | |
1619 141.065902709961 4718.63427734375 0.68 | |
1620 142.122779846191 7076.05712890625 1.02 | |
1621 144.102104187012 3472.76672363281 0.5 | |
1622 155.117156982422 16230.1065673828 2.34 | |
1623 155.118110656738 19353.3371582031 2.79 | |
1624 157.097038269043 24982.0411376953 3.6 | |
1625 159.076553344727 9673.98974609375 1.39 | |
1626 173.128372192383 694732.190429688 100 | |
1627 175.107643127441 98712.125 14.21 | |
1628 183.112533569336 5188.830078125 0.75 | |
1629 185.092224121094 11217.31640625 1.61 | |
1630 187.144203186035 13531.6088867188 1.95 | |
1631 201.123428344727 75863.087890625 10.92 | |
1632 203.102951049805 40584.607421875 5.84 | |
1633 207.097984313965 13394.4077148438 1.93 | |
1634 219.133766174316 27715.28515625 3.99 | |
1635 224.080978393555 4571.36254882812 0.66 | |
1636 258.145965576172 26688.8759765625 3.84 | |
1637 302.170928955078 15033.4965820312 2.16 | |
1638 | |
1639 RECORD_TITLE: MZ:323.0385 | RT:83.4 | grpid:423 | file:NA | adduct:NA | |
1640 MS$FOCUSED_ION: PRECURSOR_M/Z 323.038522617119 | |
1641 AC$CHROMATOGRAPHY: RETENTION_TIME 83.441172 | |
1642 XCMS groupid (grpid): 423 | |
1643 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
1644 PK$NUM_PEAK: 1 | |
1645 PK$PEAK: m/z int. rel.int. | |
1646 323.039337158203 9602.89892578125 100 | |
1647 | |
1648 RECORD_TITLE: MZ:326.1474 | RT:97.7 | grpid:429 | file:NA | adduct:NA | |
1649 MS$FOCUSED_ION: PRECURSOR_M/Z 326.147406045903 | |
1650 AC$CHROMATOGRAPHY: RETENTION_TIME 97.724058 | |
1651 XCMS groupid (grpid): 429 | |
1652 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
1653 PK$NUM_PEAK: 8 | |
1654 PK$PEAK: m/z int. rel.int. | |
1655 110.071594238281 18136.025390625 100 | |
1656 111.771446228027 2785.8037109375 15.36 | |
1657 117.990272521973 2784.25244140625 15.35 | |
1658 156.076690673828 14272.5439453125 78.7 | |
1659 165.825180053711 2898.11499023438 15.98 | |
1660 202.852157592773 3820.03295898438 21.06 | |
1661 255.132080078125 4374.06005859375 24.12 | |
1662 309.125244140625 6484.82861328125 35.76 | |
1663 | |
1664 RECORD_TITLE: MZ:332.1813 | RT:65.9 | grpid:443 | file:NA | adduct:NA | |
1665 MS$FOCUSED_ION: PRECURSOR_M/Z 332.181334574007 | |
1666 AC$CHROMATOGRAPHY: RETENTION_TIME 65.949288 | |
1667 XCMS groupid (grpid): 443 | |
1668 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
1669 PK$NUM_PEAK: 3 | |
1670 PK$PEAK: m/z int. rel.int. | |
1671 102.05542755127 26123.17578125 50.58 | |
1672 157.133659362793 51649.9677734375 100 | |
1673 233.113418579102 43267.4111328125 83.77 | |
1674 | |
1675 RECORD_TITLE: MZ:334.1384 | RT:121.6 | grpid:450 | file:NA | adduct:NA | |
1676 MS$FOCUSED_ION: PRECURSOR_M/Z 334.138365714283 | |
1677 AC$CHROMATOGRAPHY: RETENTION_TIME 121.56708 | |
1678 XCMS groupid (grpid): 450 | |
1679 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
1680 PK$NUM_PEAK: 18 | |
1681 PK$PEAK: m/z int. rel.int. | |
1682 102.055393218994 28924.8486328125 15.37 | |
1683 115.054626464844 5557.07958984375 2.95 | |
1684 117.057487487793 6078.82861328125 3.23 | |
1685 130.05005645752 4868.30004882812 2.59 | |
1686 130.065124511719 96286.6640625 51.16 | |
1687 132.081016540527 81510.7309570312 43.31 | |
1688 142.065338134766 23379.9931640625 12.42 | |
1689 144.080947875977 76872.9123535156 40.85 | |
1690 159.091697692871 188204.9296875 100 | |
1691 160.075492858887 27109.7802734375 14.4 | |
1692 160.094924926758 11488.8818359375 6.1 | |
1693 170.059936523438 126897.40625 67.43 | |
1694 185.055725097656 4065.85803222656 2.16 | |
1695 187.143844604492 3390.4921875 1.8 | |
1696 188.070938110352 5657.86596679688 3.01 | |
1697 290.107940673828 6866.68310546875 3.65 | |
1698 299.102325439453 15749.515625 8.37 | |
1699 317.112945556641 71396.86328125 37.94 | |
1700 | |
1701 RECORD_TITLE: MZ:335.0717 | RT:37.1 | grpid:451 | file:NA | adduct:NA | |
1702 MS$FOCUSED_ION: PRECURSOR_M/Z 335.071702758472 | |
1703 AC$CHROMATOGRAPHY: RETENTION_TIME 37.1197878 | |
1704 XCMS groupid (grpid): 451 | |
1705 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
1706 PK$NUM_PEAK: 23 | |
1707 PK$PEAK: m/z int. rel.int. | |
1708 109.028854370117 77211.3671875 100 | |
1709 112.417579650879 2861.51879882812 3.71 | |
1710 116.994819641113 14928.2919921875 19.33 | |
1711 120.833572387695 2670.53662109375 3.46 | |
1712 124.93717956543 4491.90380859375 5.82 | |
1713 127.038955688477 18605.169921875 24.1 | |
1714 140.010711669922 17025.10546875 22.05 | |
1715 142.948211669922 6705.46044921875 8.68 | |
1716 145.049789428711 6557.4921875 8.49 | |
1717 162.45671081543 3080.2978515625 3.99 | |
1718 163.060287475586 22311.455078125 28.9 | |
1719 164.930374145508 42782.25390625 55.41 | |
1720 173.020812988281 63736.734375 82.55 | |
1721 178.944793701172 22036.150390625 28.54 | |
1722 215.009567260742 14709.431640625 19.05 | |
1723 218.967132568359 51529.28515625 66.74 | |
1724 236.957992553711 29484.544921875 38.19 | |
1725 244.980163574219 4468.62158203125 5.79 | |
1726 261.036590576172 47865.4765625 61.99 | |
1727 273.154998779297 3246.16064453125 4.2 | |
1728 276.924835205078 5296.65771484375 6.86 | |
1729 316.950531005859 7445.36279296875 9.64 | |
1730 335.071899414062 3603.01391601562 4.67 | |
1731 | |
1732 RECORD_TITLE: MZ:347.1919 | RT:78 | grpid:479 | file:NA | adduct:NA | |
1733 MS$FOCUSED_ION: PRECURSOR_M/Z 347.191936720949 | |
1734 AC$CHROMATOGRAPHY: RETENTION_TIME 78.035046 | |
1735 XCMS groupid (grpid): 479 | |
1736 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
1737 PK$NUM_PEAK: 27 | |
1738 PK$PEAK: m/z int. rel.int. | |
1739 101.071472167969 40989.35546875 16.42 | |
1740 102.055446624756 14464.6982421875 5.79 | |
1741 106.050281524658 80382.76171875 32.2 | |
1742 120.065902709961 40173.86328125 16.09 | |
1743 129.066017150879 38798.3251953125 15.54 | |
1744 129.102531433105 6366.61889648438 2.55 | |
1745 130.050018310547 20780.3076171875 8.32 | |
1746 131.117980957031 47030.1105957031 18.84 | |
1747 133.060852050781 12427.3515625 4.98 | |
1748 136.06169128418 84242.04296875 33.75 | |
1749 138.091377258301 18406.2822265625 7.37 | |
1750 147.076324462891 25436.30859375 10.19 | |
1751 169.133491516113 34432.833984375 13.79 | |
1752 173.128471374512 11148.4367675781 4.47 | |
1753 183.112915039062 33628.2265625 13.47 | |
1754 187.144172668457 29905.9438476562 11.98 | |
1755 196.144470214844 249633.48046875 100 | |
1756 197.128395080566 209243.3671875 83.82 | |
1757 199.071243286133 18248.08203125 7.31 | |
1758 200.139266967773 21929.404296875 8.78 | |
1759 214.154937744141 81418.5380859375 32.62 | |
1760 216.097778320312 94867.9609375 38 | |
1761 217.08186340332 45287.48046875 18.14 | |
1762 225.123306274414 23002.673828125 9.21 | |
1763 228.134292602539 7546.26806640625 3.02 | |
1764 234.108322143555 24262.263671875 9.72 | |
1765 329.181365966797 16518.06640625 6.62 | |
1766 | |
1767 RECORD_TITLE: MZ:352.0633 | RT:112 | grpid:488 | file:NA | adduct:NA | |
1768 MS$FOCUSED_ION: PRECURSOR_M/Z 352.063275879513 | |
1769 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 | |
1770 XCMS groupid (grpid): 488 | |
1771 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
1772 PK$NUM_PEAK: 22 | |
1773 PK$PEAK: m/z int. rel.int. | |
1774 102.055809020996 3488.69775390625 0.63 | |
1775 105.00089263916 16334.1181640625 2.95 | |
1776 105.978267669678 15953.0170898438 2.88 | |
1777 117.996109008789 6811.37060546875 1.23 | |
1778 120.081089019775 12795.6015625 2.31 | |
1779 122.027233123779 553120.8125 100 | |
1780 130.050003051758 84061.3359375 15.2 | |
1781 131.994018554688 4202.173828125 0.76 | |
1782 153.06568145752 19282.65625 3.49 | |
1783 155.081420898438 13185.5791015625 2.38 | |
1784 159.02214050293 4183.79833984375 0.76 | |
1785 177.999046325684 83820.31640625 15.15 | |
1786 181.060920715332 10014.1801757812 1.81 | |
1787 185.037872314453 57737.03515625 10.44 | |
1788 195.025619506836 156542.8203125 28.3 | |
1789 199.071296691895 32353.5556640625 5.85 | |
1790 205.994338989258 13034.6630859375 2.36 | |
1791 223.02042388916 75684.09375 13.68 | |
1792 231.043304443359 212588.828125 38.43 | |
1793 289.0302734375 27259.474609375 4.93 | |
1794 289.031494140625 22851.3984375 4.13 | |
1795 335.035797119141 6442.3271484375 1.16 | |
1796 | |
1797 RECORD_TITLE: MZ:361.1381 | RT:70.6 | grpid:513 | file:NA | adduct:NA | |
1798 MS$FOCUSED_ION: PRECURSOR_M/Z 361.138129803043 | |
1799 AC$CHROMATOGRAPHY: RETENTION_TIME 70.627524 | |
1800 XCMS groupid (grpid): 513 | |
1801 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
1802 PK$NUM_PEAK: 85 | |
1803 PK$PEAK: m/z int. rel.int. | |
1804 100.039588928223 12111.5087890625 4.67 | |
1805 107.049629211426 4299.3486328125 1.66 | |
1806 110.023170471191 3329.40161132812 1.28 | |
1807 113.107704162598 4920.34716796875 1.9 | |
1808 116.034530639648 7970.45849609375 3.07 | |
1809 116.070457458496 3458.05126953125 1.33 | |
1810 116.985847473145 13577.693359375 5.23 | |
1811 119.073257446289 52893.6640625 20.38 | |
1812 130.049957275391 20132.3671875 7.76 | |
1813 133.060897827148 144405.171875 55.65 | |
1814 134.060043334961 17994.07421875 6.93 | |
1815 134.981506347656 5619.01708984375 2.17 | |
1816 135.068466186523 23966.64453125 9.24 | |
1817 138.09162902832 13969.5419921875 5.38 | |
1818 141.102188110352 37979.31640625 14.64 | |
1819 143.118011474609 7567.67626953125 2.92 | |
1820 147.076568603516 19166.4921875 7.39 | |
1821 155.117233276367 6305.6201171875 2.43 | |
1822 156.102005004883 36974.96875 14.25 | |
1823 158.013305664062 4057.98681640625 1.56 | |
1824 165.070190429688 5099.9306640625 1.97 | |
1825 171.112991333008 4143.97216796875 1.6 | |
1826 173.092239379883 15757.16796875 6.07 | |
1827 179.085739135742 7024.31640625 2.71 | |
1828 181.064788818359 5268.21240234375 2.03 | |
1829 181.101837158203 5614.2802734375 2.16 | |
1830 183.080139160156 12282.3447265625 4.73 | |
1831 183.113555908203 29961.744140625 11.55 | |
1832 184.096923828125 12666.150390625 4.88 | |
1833 187.075881958008 4133.361328125 1.59 | |
1834 187.142852783203 3805.51293945312 1.47 | |
1835 188.072265625 11006.3916015625 4.24 | |
1836 189.04345703125 4672.9296875 1.8 | |
1837 191.085342407227 22742.767578125 8.76 | |
1838 194.072357177734 13341.189453125 5.14 | |
1839 195.080490112305 19792.763671875 7.63 | |
1840 201.123229980469 259482.203125 100 | |
1841 207.079467773438 39465.890625 15.21 | |
1842 209.096343994141 56589.96875 21.81 | |
1843 210.067993164062 4406.3505859375 1.7 | |
1844 211.075164794922 20023.044921875 7.72 | |
1845 213.090377807617 18122.58984375 6.98 | |
1846 215.072402954102 3484.60229492188 1.34 | |
1847 219.079452514648 26361.6953125 10.16 | |
1848 221.060852050781 4412.328125 1.7 | |
1849 222.067459106445 3540.63134765625 1.36 | |
1850 223.074951171875 7758.408203125 2.99 | |
1851 224.080169677734 7972.9208984375 3.07 | |
1852 225.090362548828 25800.498046875 9.94 | |
1853 229.083251953125 3768.3662109375 1.45 | |
1854 229.118225097656 12735.6953125 4.91 | |
1855 230.070190429688 5364.15283203125 2.07 | |
1856 235.075057983398 126146.1484375 48.61 | |
1857 237.090667724609 160906.78125 62.01 | |
1858 239.069213867188 14495.7060546875 5.59 | |
1859 240.101486206055 4774.25439453125 1.84 | |
1860 241.085800170898 46825.71484375 18.05 | |
1861 242.118072509766 7847.2568359375 3.02 | |
1862 248.07975769043 6978.37646484375 2.69 | |
1863 248.124008178711 5452.91552734375 2.1 | |
1864 252.101409912109 75927.4921875 29.26 | |
1865 253.086029052734 26955.53515625 10.39 | |
1866 254.117233276367 172187.140625 66.36 | |
1867 256.095886230469 16094.89453125 6.2 | |
1868 256.129821777344 3579.3505859375 1.38 | |
1869 257.084869384766 6229.66748046875 2.4 | |
1870 263.070037841797 17579.080078125 6.77 | |
1871 265.084991455078 22661.712890625 8.73 | |
1872 269.128082275391 117529.4765625 45.29 | |
1873 270.111968994141 75451.5546875 29.08 | |
1874 271.095458984375 6631.2734375 2.56 | |
1875 280.097412109375 8217.4287109375 3.17 | |
1876 281.081176757812 37312.8984375 14.38 | |
1877 281.109832763672 5784.72265625 2.23 | |
1878 283.096374511719 65701.3984375 25.32 | |
1879 298.107055664062 90345.890625 34.82 | |
1880 299.091491699219 8044.08203125 3.1 | |
1881 300.122497558594 13494.9658203125 5.2 | |
1882 315.133636474609 233480.109375 89.98 | |
1883 316.117401123047 35712.87890625 13.76 | |
1884 319.153411865234 5623.4189453125 2.17 | |
1885 327.087799072266 5716.10888671875 2.2 | |
1886 343.513671875 4175.29833984375 1.61 | |
1887 344.113220214844 18831.517578125 7.26 | |
1888 361.139190673828 34313.515625 13.22 | |
1889 | |
1890 RECORD_TITLE: MZ:362.1915 | RT:64.4 | grpid:515 | file:NA | adduct:NA | |
1891 MS$FOCUSED_ION: PRECURSOR_M/Z 362.191525584631 | |
1892 AC$CHROMATOGRAPHY: RETENTION_TIME 64.427298 | |
1893 XCMS groupid (grpid): 515 | |
1894 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
1895 PK$NUM_PEAK: 28 | |
1896 PK$PEAK: m/z int. rel.int. | |
1897 101.071460723877 22447.7890625 9.82 | |
1898 102.055389404297 124352.671875 54.37 | |
1899 102.202476501465 3083.99609375 1.35 | |
1900 112.222114562988 3042.80590820312 1.33 | |
1901 116.071235656738 6828.22705078125 2.99 | |
1902 120.06575012207 122754.9296875 53.68 | |
1903 130.049751281738 29039.6904296875 12.7 | |
1904 140.07054901123 11533.4318847656 5.04 | |
1905 142.122718811035 10574.3703613281 4.62 | |
1906 143.118179321289 3994.87170410156 1.75 | |
1907 148.060852050781 4624.80590820312 2.02 | |
1908 152.107116699219 3751.466796875 1.64 | |
1909 154.849838256836 3004.14819335938 1.31 | |
1910 169.06022644043 4621.54443359375 2.02 | |
1911 170.118118286133 7709.37158203125 3.37 | |
1912 185.092147827148 11393.6999511719 4.98 | |
1913 187.144096374512 105053.1640625 45.94 | |
1914 197.129096984863 10520.5854492188 4.6 | |
1915 202.127166748047 4503.88134765625 1.97 | |
1916 213.086868286133 78922.734375 34.51 | |
1917 215.138969421387 228697.65625 100 | |
1918 231.097595214844 136025.984375 59.48 | |
1919 231.119110107422 6252.3779296875 2.73 | |
1920 231.143371582031 3239.9208984375 1.42 | |
1921 238.79475402832 3672.62524414062 1.61 | |
1922 242.328903198242 3181.13891601562 1.39 | |
1923 243.1337890625 47365.04296875 20.71 | |
1924 249.107627868652 8284.73291015625 3.62 | |
1925 | |
1926 RECORD_TITLE: MZ:363.1562 | RT:69.7 | grpid:518 | file:NA | adduct:NA | |
1927 MS$FOCUSED_ION: PRECURSOR_M/Z 363.156167686281 | |
1928 AC$CHROMATOGRAPHY: RETENTION_TIME 69.717042 | |
1929 XCMS groupid (grpid): 518 | |
1930 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
1931 PK$NUM_PEAK: 20 | |
1932 PK$PEAK: m/z int. rel.int. | |
1933 100.313407897949 6955.587890625 2.25 | |
1934 103.620452880859 5906.43359375 1.91 | |
1935 119.049404144287 67519.607421875 21.83 | |
1936 120.495223999023 7355.00341796875 2.38 | |
1937 123.0442237854 108176.8671875 34.98 | |
1938 124.589881896973 6751.685546875 2.18 | |
1939 136.075706481934 309278.046875 100 | |
1940 147.044059753418 50436.212890625 16.31 | |
1941 152.85009765625 7171.017578125 2.32 | |
1942 160.325393676758 6112.95458984375 1.98 | |
1943 165.054527282715 239925.640625 77.58 | |
1944 182.081161499023 135656.0546875 43.86 | |
1945 215.139312744141 8024.45361328125 2.59 | |
1946 216.112907409668 12928.3149414062 4.18 | |
1947 216.143112182617 8893.7724609375 2.88 | |
1948 246.316207885742 5869.61962890625 1.9 | |
1949 253.381652832031 6271.06396484375 2.03 | |
1950 351.907806396484 7833.08203125 2.53 | |
1951 353.493469238281 6891.98046875 2.23 | |
1952 362.615264892578 7317.9599609375 2.37 | |
1953 | |
1954 RECORD_TITLE: MZ:369.1509 | RT:118.6 | grpid:537 | file:NA | adduct:NA | |
1955 MS$FOCUSED_ION: PRECURSOR_M/Z 369.150928816373 | |
1956 AC$CHROMATOGRAPHY: RETENTION_TIME 118.583076 | |
1957 XCMS groupid (grpid): 537 | |
1958 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
1959 PK$NUM_PEAK: 5 | |
1960 PK$PEAK: m/z int. rel.int. | |
1961 113.532424926758 3462.68896484375 100 | |
1962 117.139762878418 3111.56518554688 89.86 | |
1963 141.411041259766 2775.10424804688 80.14 | |
1964 159.579620361328 2853.40112304688 82.4 | |
1965 165.934677124023 2729.99926757812 78.84 | |
1966 | |
1967 RECORD_TITLE: MZ:375.1875 | RT:51.4 | grpid:551 | file:NA | adduct:NA | |
1968 MS$FOCUSED_ION: PRECURSOR_M/Z 375.187492298947 | |
1969 AC$CHROMATOGRAPHY: RETENTION_TIME 51.4450368 | |
1970 XCMS groupid (grpid): 551 | |
1971 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
1972 PK$NUM_PEAK: 17 | |
1973 PK$PEAK: m/z int. rel.int. | |
1974 101.071418762207 13405.0166015625 20.94 | |
1975 102.055389404297 19491.09765625 30.45 | |
1976 129.066070556641 7568.572265625 11.82 | |
1977 129.102325439453 13277.869140625 20.74 | |
1978 130.049949645996 64014.865234375 100 | |
1979 133.060836791992 14907.283203125 23.29 | |
1980 134.044883728027 8920.19677734375 13.93 | |
1981 138.09130859375 3732.62670898438 5.83 | |
1982 141.102401733398 13211.5419921875 20.64 | |
1983 147.076400756836 52952.89453125 82.72 | |
1984 148.060424804688 4422.49047851562 6.91 | |
1985 183.113243103027 9372.2578125 14.64 | |
1986 196.144485473633 17163.5512695312 26.81 | |
1987 197.12858581543 21672.10546875 33.85 | |
1988 200.139236450195 11779.333984375 18.4 | |
1989 201.123420715332 28117.728515625 43.92 | |
1990 229.118255615234 7021.28491210938 10.97 | |
1991 | |
1992 RECORD_TITLE: MZ:394.1621 | RT:112 | grpid:596 | file:NA | adduct:NA | |
1993 MS$FOCUSED_ION: PRECURSOR_M/Z 394.162103579203 | |
1994 AC$CHROMATOGRAPHY: RETENTION_TIME 111.9768 | |
1995 XCMS groupid (grpid): 596 | |
1996 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
1997 PK$NUM_PEAK: 29 | |
1998 PK$PEAK: m/z int. rel.int. | |
1999 102.766708374023 3929.609375 7.5 | |
2000 117.806762695312 3366.19604492188 6.43 | |
2001 118.686012268066 3622.3388671875 6.91 | |
2002 123.743171691895 3217.89379882812 6.14 | |
2003 125.071136474609 12022.4211425781 22.95 | |
2004 128.317962646484 2899.56469726562 5.53 | |
2005 136.075866699219 23457.38671875 44.78 | |
2006 142.836349487305 3245.5166015625 6.2 | |
2007 147.454162597656 3399.47290039062 6.49 | |
2008 151.377349853516 3015.4287109375 5.76 | |
2009 155.045272827148 3647.17114257812 6.96 | |
2010 165.054244995117 5754.60986328125 10.98 | |
2011 167.081008911133 6179.26220703125 11.8 | |
2012 167.082138061523 5944.7177734375 11.35 | |
2013 175.066543579102 3524.22631835938 6.73 | |
2014 182.081329345703 4438.41357421875 8.47 | |
2015 185.092002868652 52388.046875 100 | |
2016 196.059860229492 4624.06640625 8.83 | |
2017 196.061447143555 4606.38916015625 8.79 | |
2018 211.785034179688 3312.98022460938 6.32 | |
2019 213.086883544922 6513.75048828125 12.43 | |
2020 243.112808227539 6943.72216796875 13.25 | |
2021 243.903228759766 3231.54345703125 6.17 | |
2022 279.134262084961 20368.2421875 38.88 | |
2023 317.111999511719 7535.61669921875 14.38 | |
2024 317.114227294922 13560.7890625 25.89 | |
2025 359.123138427734 5193.3125 9.91 | |
2026 359.126098632812 3799.70556640625 7.25 | |
2027 394.346771240234 3509.42309570312 6.7 | |
2028 | |
2029 RECORD_TITLE: MZ:401.0617 | RT:34 | grpid:612 | file:NA | adduct:NA | |
2030 MS$FOCUSED_ION: PRECURSOR_M/Z 401.061711739436 | |
2031 AC$CHROMATOGRAPHY: RETENTION_TIME 34.0415226 | |
2032 XCMS groupid (grpid): 612 | |
2033 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
2034 PK$NUM_PEAK: 21 | |
2035 PK$PEAK: m/z int. rel.int. | |
2036 100.988891601562 43947.080078125 1.04 | |
2037 116.995010375977 136892.984375 3.25 | |
2038 124.999862670898 51841.46484375 1.23 | |
2039 136.999862670898 251506.359375 5.98 | |
2040 140.010749816895 95939.6484375 2.28 | |
2041 155.01033782959 4206829.6328125 100 | |
2042 156.013954162598 17596.9311523438 0.42 | |
2043 157.014739990234 87486.65625 2.08 | |
2044 173.020874023438 343220.576416016 8.16 | |
2045 175.025650024414 10171.7297363281 0.24 | |
2046 178.950508117676 33158.3759765625 0.79 | |
2047 196.037071228027 49913.736328125 1.19 | |
2048 211.036468505859 265916.063476562 6.32 | |
2049 216.965675354004 142565.0078125 3.39 | |
2050 229.04704284668 499441.21875 11.87 | |
2051 231.051681518555 5354.7197265625 0.13 | |
2052 234.9765625 620313.9375 14.75 | |
2053 236.981048583984 5037.50830078125 0.12 | |
2054 247.057487487793 131127.1796875 3.12 | |
2055 291.002975463867 203816.6875 4.84 | |
2056 309.013046264648 24559.9672851562 0.58 | |
2057 | |
2058 RECORD_TITLE: MZ:404.1419 | RT:126.2 | grpid:618 | file:NA | adduct:NA | |
2059 MS$FOCUSED_ION: PRECURSOR_M/Z 404.141901772703 | |
2060 AC$CHROMATOGRAPHY: RETENTION_TIME 126.186204 | |
2061 XCMS groupid (grpid): 618 | |
2062 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
2063 PK$NUM_PEAK: 12 | |
2064 PK$PEAK: m/z int. rel.int. | |
2065 136.051010131836 4214.84375 1.59 | |
2066 136.061767578125 170576.3046875 64.29 | |
2067 137.045783996582 265340.859375 100 | |
2068 149.350723266602 2960.25122070312 1.12 | |
2069 152.028915405273 3706.61962890625 1.4 | |
2070 155.559341430664 3138.55590820312 1.18 | |
2071 176.857574462891 3244.943359375 1.22 | |
2072 191.558868408203 3635.75805664062 1.37 | |
2073 207.745498657227 2866.4462890625 1.08 | |
2074 215.409362792969 3903.9443359375 1.47 | |
2075 254.295944213867 4236.8359375 1.6 | |
2076 305.455352783203 3670.34033203125 1.38 | |
2077 | |
2078 RECORD_TITLE: MZ:407.2046 | RT:72.2 | grpid:625 | file:NA | adduct:NA | |
2079 MS$FOCUSED_ION: PRECURSOR_M/Z 407.204554471595 | |
2080 AC$CHROMATOGRAPHY: RETENTION_TIME 72.171048 | |
2081 XCMS groupid (grpid): 625 | |
2082 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
2083 PK$NUM_PEAK: 31 | |
2084 PK$PEAK: m/z int. rel.int. | |
2085 102.055419921875 29241.109375 5.9 | |
2086 104.053215026855 36839.7578125 7.44 | |
2087 109.02864074707 18452.52734375 3.72 | |
2088 111.270988464355 3561.50805664062 0.72 | |
2089 116.052536010742 3233.939453125 0.65 | |
2090 116.070777893066 13699.947265625 2.77 | |
2091 126.055152893066 96099.703125 19.4 | |
2092 127.451728820801 3604.42553710938 0.73 | |
2093 130.050262451172 4331.92431640625 0.87 | |
2094 132.102096557617 40127.29296875 8.1 | |
2095 138.054977416992 495429.3125 100 | |
2096 143.08235168457 5169.75390625 1.04 | |
2097 144.0654296875 110722.25 22.35 | |
2098 144.076126098633 5807.7001953125 1.17 | |
2099 159.075912475586 12614.484375 2.55 | |
2100 161.074722290039 4780.4208984375 0.96 | |
2101 163.027908325195 3617.16259765625 0.73 | |
2102 168.065414428711 104829.1171875 21.16 | |
2103 171.076583862305 7918.15283203125 1.6 | |
2104 173.12809753418 6250.19384765625 1.26 | |
2105 179.168167114258 3541.37573242188 0.71 | |
2106 186.075805664062 92374.96875 18.65 | |
2107 187.071105957031 19836.36328125 4 | |
2108 189.06901550293 20552.5390625 4.15 | |
2109 189.086181640625 6041.65234375 1.22 | |
2110 201.086990356445 23055.71875 4.65 | |
2111 270.140502929688 3485.42749023438 0.7 | |
2112 276.108459472656 36373.86328125 7.34 | |
2113 293.534423828125 3759.82836914062 0.76 | |
2114 302.942840576172 3783.8955078125 0.76 | |
2115 344.885498046875 3337.09936523438 0.67 | |
2116 | |
2117 RECORD_TITLE: MZ:414.2346 | RT:113.6 | grpid:641 | file:NA | adduct:NA | |
2118 MS$FOCUSED_ION: PRECURSOR_M/Z 414.234577223874 | |
2119 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 | |
2120 XCMS groupid (grpid): 641 | |
2121 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
2122 PK$NUM_PEAK: 11 | |
2123 PK$PEAK: m/z int. rel.int. | |
2124 101.072120666504 3460.662109375 2.89 | |
2125 130.050003051758 23700.412109375 19.76 | |
2126 143.118316650391 6467.0634765625 5.39 | |
2127 147.076400756836 57435.73046875 47.89 | |
2128 171.114654541016 3607.89379882812 3.01 | |
2129 187.107620239258 12488.6435546875 10.41 | |
2130 212.347091674805 2953.01245117188 2.46 | |
2131 227.102462768555 13762.5078125 11.47 | |
2132 244.129257202148 119940.1875 100 | |
2133 291.886047363281 3740.046875 3.12 | |
2134 299.767974853516 4064.77465820312 3.39 | |
2135 | |
2136 RECORD_TITLE: MZ:417.2097 | RT:77.5 | grpid:651 | file:NA | adduct:NA | |
2137 MS$FOCUSED_ION: PRECURSOR_M/Z 417.20974572592 | |
2138 AC$CHROMATOGRAPHY: RETENTION_TIME 77.474424 | |
2139 XCMS groupid (grpid): 651 | |
2140 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
2141 PK$NUM_PEAK: 50 | |
2142 PK$PEAK: m/z int. rel.int. | |
2143 101.071632385254 21183.01171875 8.79 | |
2144 110.024345397949 4356.50732421875 1.81 | |
2145 115.050491333008 95092.8828125 39.44 | |
2146 115.058029174805 5113.0302734375 2.12 | |
2147 125.035163879395 3798.44970703125 1.58 | |
2148 128.03466796875 7057.6240234375 2.93 | |
2149 129.066192626953 14344.888671875 5.95 | |
2150 132.076797485352 241117.15625 100 | |
2151 136.039596557617 19952.20703125 8.27 | |
2152 138.091293334961 7483.42236328125 3.1 | |
2153 139.050628662109 14222.2255859375 5.9 | |
2154 139.131530761719 3395.9853515625 1.41 | |
2155 153.06575012207 6803.0126953125 2.82 | |
2156 156.076614379883 6305.38037109375 2.62 | |
2157 164.034301757812 8484.1953125 3.52 | |
2158 167.044952392578 8397.5390625 3.48 | |
2159 170.983276367188 3608.68090820312 1.5 | |
2160 181.060546875 27577.30859375 11.44 | |
2161 182.129257202148 23290.46875 9.66 | |
2162 183.112838745117 27057.6171875 11.22 | |
2163 183.282043457031 3755.23095703125 1.56 | |
2164 184.071365356445 23913.513671875 9.92 | |
2165 185.092208862305 13970.9443359375 5.79 | |
2166 198.087966918945 5590.96142578125 2.32 | |
2167 201.086441040039 5095.77099609375 2.11 | |
2168 209.055572509766 59876.9453125 24.83 | |
2169 211.107772827148 12975.3623046875 5.38 | |
2170 213.087799072266 5400.66064453125 2.24 | |
2171 215.114074707031 5145.68017578125 2.13 | |
2172 220.108795166016 14700.2373046875 6.1 | |
2173 221.093078613281 4728.6259765625 1.96 | |
2174 226.082061767578 96564.5859375 40.05 | |
2175 226.604354858398 3716.79638671875 1.54 | |
2176 237.134994506836 4390.27392578125 1.82 | |
2177 238.118011474609 13940.3623046875 5.78 | |
2178 243.108535766602 103141.328125 42.78 | |
2179 263.102355957031 24783.052734375 10.28 | |
2180 266.114227294922 19456.26953125 8.07 | |
2181 279.144805908203 32799.67578125 13.6 | |
2182 280.128326416016 29510.955078125 12.24 | |
2183 283.140472412109 6341.9501953125 2.63 | |
2184 285.156372070312 5746.60009765625 2.38 | |
2185 303.174591064453 3790.90161132812 1.57 | |
2186 304.180053710938 17383.96875 7.21 | |
2187 308.125305175781 15675.556640625 6.5 | |
2188 324.118499755859 8504.177734375 3.53 | |
2189 325.152770996094 6104.4619140625 2.53 | |
2190 342.175933837891 6313.189453125 2.62 | |
2191 372.336669921875 3619.55493164062 1.5 | |
2192 382.172210693359 4940.5458984375 2.05 | |
2193 | |
2194 RECORD_TITLE: MZ:422.2455 | RT:77.3 | grpid:661 | file:NA | adduct:NA | |
2195 MS$FOCUSED_ION: PRECURSOR_M/Z 422.245503008018 | |
2196 AC$CHROMATOGRAPHY: RETENTION_TIME 77.267322 | |
2197 XCMS groupid (grpid): 661 | |
2198 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
2199 PK$NUM_PEAK: 19 | |
2200 PK$PEAK: m/z int. rel.int. | |
2201 102.055618286133 3558.69995117188 16.65 | |
2202 120.080558776855 4530.3798828125 21.19 | |
2203 120.081420898438 3910.62768554688 18.29 | |
2204 132.102210998535 3878.61560058594 18.14 | |
2205 139.996002197266 3161.169921875 14.79 | |
2206 152.552886962891 3656.74609375 17.1 | |
2207 164.107551574707 5284.36694335938 24.72 | |
2208 169.504211425781 3314.57250976562 15.5 | |
2209 174.759521484375 3360.31762695312 15.72 | |
2210 230.140182495117 3358.00244140625 15.71 | |
2211 241.255187988281 3994.02172851562 18.68 | |
2212 243.135665893555 3991.35827636719 18.67 | |
2213 244.20588684082 3930.2548828125 18.38 | |
2214 267.45654296875 4267.03759765625 19.96 | |
2215 339.154739379883 21379.2734375 100 | |
2216 387.176788330078 4423.681640625 20.69 | |
2217 404.268035888672 3815.27880859375 17.85 | |
2218 438.548736572266 3631.70874023438 16.99 | |
2219 442.898986816406 3885.36962890625 18.17 | |
2220 | |
2221 RECORD_TITLE: MZ:423.1908 | RT:84.2 | grpid:664 | file:NA | adduct:NA | |
2222 MS$FOCUSED_ION: PRECURSOR_M/Z 423.190755443941 | |
2223 AC$CHROMATOGRAPHY: RETENTION_TIME 84.215802 | |
2224 XCMS groupid (grpid): 664 | |
2225 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
2226 PK$NUM_PEAK: 25 | |
2227 PK$PEAK: m/z int. rel.int. | |
2228 101.071411132812 46732.83203125 5.16 | |
2229 102.055374145508 88983.625 9.83 | |
2230 103.054443359375 24983.80859375 2.76 | |
2231 105.530052185059 3419.52978515625 0.38 | |
2232 110.183616638184 3628.88647460938 0.4 | |
2233 120.081016540527 905217.25 100 | |
2234 129.066268920898 31941.962890625 3.53 | |
2235 130.049987792969 396376.3125 43.79 | |
2236 131.049407958984 5914.91162109375 0.65 | |
2237 147.076416015625 280807.375 31.02 | |
2238 172.265274047852 3955.26342773438 0.44 | |
2239 186.091079711914 48435.109375 5.35 | |
2240 195.076812744141 14915.5986328125 1.65 | |
2241 204.101287841797 5574.19091796875 0.62 | |
2242 206.006805419922 3512.30712890625 0.39 | |
2243 213.086929321289 7143.0380859375 0.79 | |
2244 223.071517944336 24099.07421875 2.66 | |
2245 231.111724853516 4500.54296875 0.5 | |
2246 240.097366333008 25176.005859375 2.78 | |
2247 241.081497192383 67114.1484375 7.41 | |
2248 249.123306274414 153377.234375 16.94 | |
2249 258.108184814453 74684.1171875 8.25 | |
2250 276.116180419922 4201.1201171875 0.46 | |
2251 277.118377685547 22414.9140625 2.48 | |
2252 410.809265136719 3803.65478515625 0.42 | |
2253 | |
2254 RECORD_TITLE: MZ:429.1368 | RT:71.2 | grpid:678 | file:NA | adduct:NA | |
2255 MS$FOCUSED_ION: PRECURSOR_M/Z 429.13678581444 | |
2256 AC$CHROMATOGRAPHY: RETENTION_TIME 71.233434 | |
2257 XCMS groupid (grpid): 678 | |
2258 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
2259 PK$NUM_PEAK: 36 | |
2260 PK$PEAK: m/z int. rel.int. | |
2261 109.076499938965 20519.05859375 2.96 | |
2262 110.071670532227 13312.728515625 1.92 | |
2263 112.021877288818 82710.44140625 11.93 | |
2264 114.024883270264 11422.1201171875 1.65 | |
2265 114.037540435791 11964.6186523438 1.73 | |
2266 122.071590423584 6520.47412109375 0.94 | |
2267 127.032573699951 458510.1875 66.16 | |
2268 128.040382385254 693019.9375 100 | |
2269 129.048179626465 56506.974609375 8.15 | |
2270 136.077072143555 5147.11962890625 0.74 | |
2271 136.086791992188 24540.8828125 3.54 | |
2272 136.087356567383 18493.7109375 2.67 | |
2273 137.094863891602 33973.240234375 4.9 | |
2274 138.102523803711 30790.3271484375 4.44 | |
2275 139.032348632812 76817.875 11.08 | |
2276 140.118263244629 5251.27661132812 0.76 | |
2277 141.048034667969 143918.6953125 20.77 | |
2278 155.08113861084 33999.640625 4.91 | |
2279 155.081764221191 37740.1806640625 5.45 | |
2280 156.059150695801 3940.05224609375 0.57 | |
2281 160.030166625977 29954.84375 4.32 | |
2282 164.081848144531 7230.33959960938 1.04 | |
2283 167.02766418457 7541.39672851562 1.09 | |
2284 168.059448242188 6491.17895507812 0.94 | |
2285 169.067504882812 5221.84265136719 0.75 | |
2286 170.074562072754 158044.640625 22.81 | |
2287 182.092384338379 361618.75 52.18 | |
2288 184.108261108398 21158.958984375 3.05 | |
2289 185.037742614746 78874.28125 11.38 | |
2290 214.064086914062 40443.91796875 5.84 | |
2291 215.071990966797 30502.037109375 4.4 | |
2292 215.07300567627 17253.7470703125 2.49 | |
2293 216.080032348633 236565.921875 34.14 | |
2294 429.136611938477 45988.427734375 6.64 | |
2295 429.138168334961 50634.658203125 7.31 | |
2296 429.18994140625 6761.64990234375 0.98 | |
2297 | |
2298 RECORD_TITLE: MZ:436.215 | RT:113.6 | grpid:699 | file:NA | adduct:NA | |
2299 MS$FOCUSED_ION: PRECURSOR_M/Z 436.215002909334 | |
2300 AC$CHROMATOGRAPHY: RETENTION_TIME 113.597328 | |
2301 XCMS groupid (grpid): 699 | |
2302 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
2303 PK$NUM_PEAK: 10 | |
2304 PK$PEAK: m/z int. rel.int. | |
2305 114.550689697266 3498.04321289062 3.12 | |
2306 126.055046081543 4136.9013671875 3.69 | |
2307 198.05632019043 3261.10668945312 2.91 | |
2308 211.105438232422 20831.2734375 18.6 | |
2309 238.933578491211 3566.369140625 3.18 | |
2310 308.157409667969 49625.7265625 44.32 | |
2311 308.725555419922 3355.22119140625 3 | |
2312 391.194641113281 36035.12109375 32.18 | |
2313 419.187896728516 22114.62890625 19.75 | |
2314 436.216918945312 111983.46875 100 | |
2315 | |
2316 RECORD_TITLE: MZ:437.262 | RT:82.7 | grpid:705 | file:NA | adduct:NA | |
2317 MS$FOCUSED_ION: PRECURSOR_M/Z 437.26196926482 | |
2318 AC$CHROMATOGRAPHY: RETENTION_TIME 82.686066 | |
2319 XCMS groupid (grpid): 705 | |
2320 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
2321 PK$NUM_PEAK: 21 | |
2322 PK$PEAK: m/z int. rel.int. | |
2323 101.581962585449 3264.87109375 10.2 | |
2324 116.071166992188 3482.65063476562 10.88 | |
2325 132.101989746094 22861.818359375 71.43 | |
2326 140.506622314453 3661.59790039062 11.44 | |
2327 147.764419555664 3555.626953125 11.11 | |
2328 166.32194519043 3513.9169921875 10.98 | |
2329 173.128684997559 15047.4008789062 47.02 | |
2330 190.630355834961 3462.4130859375 10.82 | |
2331 219.13419342041 18938.3564453125 59.17 | |
2332 223.021774291992 3237.18212890625 10.11 | |
2333 237.121078491211 10533.7990722656 32.91 | |
2334 241.07926940918 10459.0668945312 32.68 | |
2335 272.117065429688 3352.75439453125 10.48 | |
2336 272.986541748047 3474.1796875 10.86 | |
2337 298.806793212891 3269.32861328125 10.21 | |
2338 319.409149169922 3631.1552734375 11.35 | |
2339 328.813140869141 3904.8525390625 12.2 | |
2340 338.132110595703 21197.6826171875 66.23 | |
2341 434.605041503906 3691.54809570312 11.53 | |
2342 437.200073242188 32005.328125 100 | |
2343 437.202575683594 31969.298828125 99.89 | |
2344 | |
2345 RECORD_TITLE: MZ:452.192 | RT:112.8 | grpid:739 | file:NA | adduct:NA | |
2346 MS$FOCUSED_ION: PRECURSOR_M/Z 452.191973065994 | |
2347 AC$CHROMATOGRAPHY: RETENTION_TIME 112.786446 | |
2348 XCMS groupid (grpid): 739 | |
2349 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
2350 PK$NUM_PEAK: 9 | |
2351 PK$PEAK: m/z int. rel.int. | |
2352 102.97029876709 3784.47021484375 8.69 | |
2353 104.049896240234 3122.90185546875 7.17 | |
2354 116.335182189941 3076.12817382812 7.07 | |
2355 116.576026916504 2942.82885742188 6.76 | |
2356 173.128524780273 11933.6540527344 27.41 | |
2357 183.460662841797 3233.1337890625 7.43 | |
2358 242.185913085938 4649.87841796875 10.68 | |
2359 431.172515869141 3883.38818359375 8.92 | |
2360 452.189651489258 43539.763671875 100 | |
2361 | |
2362 RECORD_TITLE: MZ:461.2071 | RT:76.5 | grpid:757 | file:NA | adduct:NA | |
2363 MS$FOCUSED_ION: PRECURSOR_M/Z 461.207113324101 | |
2364 AC$CHROMATOGRAPHY: RETENTION_TIME 76.520544 | |
2365 XCMS groupid (grpid): 757 | |
2366 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
2367 PK$NUM_PEAK: 10 | |
2368 PK$PEAK: m/z int. rel.int. | |
2369 108.938446044922 3487.57153320312 0.24 | |
2370 110.10814666748 3973.40063476562 0.28 | |
2371 112.037200927734 64088.408203125 4.45 | |
2372 143.304336547852 4037.703125 0.28 | |
2373 150.591278076172 5008.4482421875 0.35 | |
2374 153.052314758301 41625.958984375 2.89 | |
2375 194.078971862793 5477.90405273438 0.38 | |
2376 224.089454650879 63665.341796875 4.42 | |
2377 242.099769592285 1441747.6875 100 | |
2378 483.839416503906 4609.6552734375 0.32 | |
2379 | |
2380 RECORD_TITLE: MZ:462.2212 | RT:57.7 | grpid:759 | file:NA | adduct:NA | |
2381 MS$FOCUSED_ION: PRECURSOR_M/Z 462.22122959389 | |
2382 AC$CHROMATOGRAPHY: RETENTION_TIME 57.7060356 | |
2383 XCMS groupid (grpid): 759 | |
2384 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
2385 PK$NUM_PEAK: 33 | |
2386 PK$PEAK: m/z int. rel.int. | |
2387 102.055290222168 25408.091796875 7.69 | |
2388 114.073616027832 4833.80419921875 1.46 | |
2389 115.087074279785 4629.81689453125 1.4 | |
2390 116.070701599121 7154.1357421875 2.16 | |
2391 118.086708068848 16256.9169921875 4.92 | |
2392 120.065902709961 45274.0078125 13.7 | |
2393 127.086898803711 6351.52294921875 1.92 | |
2394 129.102325439453 330451.9375 100 | |
2395 130.050109863281 20902.541015625 6.33 | |
2396 139.086563110352 4282.58251953125 1.3 | |
2397 141.065887451172 19794.552734375 5.99 | |
2398 143.081634521484 4180.470703125 1.27 | |
2399 145.060836791992 12183.693359375 3.69 | |
2400 155.082183837891 6239.6240234375 1.89 | |
2401 155.117782592773 16064.8671875 4.86 | |
2402 157.097106933594 126526.3125 38.29 | |
2403 159.076431274414 88771.7109375 26.86 | |
2404 169.824691772461 3394.9814453125 1.03 | |
2405 173.09196472168 47060.4453125 14.24 | |
2406 175.107482910156 14841.31640625 4.49 | |
2407 183.076766967773 6105.44970703125 1.85 | |
2408 183.113021850586 14382.08203125 4.35 | |
2409 187.071426391602 43003.76171875 13.01 | |
2410 187.107849121094 41273.53125 12.49 | |
2411 191.102890014648 6334.61572265625 1.92 | |
2412 215.102142333984 27825.716796875 8.42 | |
2413 252.097564697266 4154.2255859375 1.26 | |
2414 262.139984130859 4305.97509765625 1.3 | |
2415 270.107604980469 18771.7109375 5.68 | |
2416 272.124145507812 107939.2109375 32.66 | |
2417 274.102722167969 5811.99951171875 1.76 | |
2418 288.119079589844 46286.41015625 14.01 | |
2419 359.028900146484 14643.9267578125 4.43 | |
2420 | |
2421 RECORD_TITLE: MZ:476.1907 | RT:81.2 | grpid:787 | file:NA | adduct:NA | |
2422 MS$FOCUSED_ION: PRECURSOR_M/Z 476.190702761819 | |
2423 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 | |
2424 XCMS groupid (grpid): 787 | |
2425 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
2426 PK$NUM_PEAK: 18 | |
2427 PK$PEAK: m/z int. rel.int. | |
2428 102.055328369141 20673.876953125 11.45 | |
2429 116.07088470459 19897.814453125 11.02 | |
2430 126.055053710938 43490.20703125 24.1 | |
2431 127.058502197266 15861.7431640625 8.79 | |
2432 130.050018310547 19434.638671875 10.77 | |
2433 138.054931640625 180482.1875 100 | |
2434 139.058486938477 99697.390625 55.24 | |
2435 144.065582275391 49917.9921875 27.66 | |
2436 145.068878173828 21013.943359375 11.64 | |
2437 148.06037902832 60128.3203125 33.32 | |
2438 149.064025878906 19258.330078125 10.67 | |
2439 168.065734863281 34263.20703125 18.98 | |
2440 169.069137573242 19527.5078125 10.82 | |
2441 186.076034545898 28047.16015625 15.54 | |
2442 187.079437255859 19129.1875 10.6 | |
2443 276.075790405273 5173.6982421875 2.87 | |
2444 301.13948059082 13626.3889160156 7.55 | |
2445 302.141845703125 24162.619140625 13.39 | |
2446 | |
2447 RECORD_TITLE: MZ:487.1812 | RT:66.7 | grpid:812 | file:NA | adduct:NA | |
2448 MS$FOCUSED_ION: PRECURSOR_M/Z 487.181176540989 | |
2449 AC$CHROMATOGRAPHY: RETENTION_TIME 66.710418 | |
2450 XCMS groupid (grpid): 812 | |
2451 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
2452 PK$NUM_PEAK: 7 | |
2453 PK$PEAK: m/z int. rel.int. | |
2454 103.690208435059 5716.66162109375 0.05 | |
2455 112.050846099854 11784687 100 | |
2456 174.621200561523 5244.80419921875 0.04 | |
2457 200.266555786133 5990.37744140625 0.05 | |
2458 244.092681884766 114135.3828125 0.97 | |
2459 294.906677246094 6473.75732421875 0.05 | |
2460 448.8837890625 6051.86181640625 0.05 | |
2461 | |
2462 RECORD_TITLE: MZ:494.1968 | RT:49.9 | grpid:830 | file:NA | adduct:NA | |
2463 MS$FOCUSED_ION: PRECURSOR_M/Z 494.196757645669 | |
2464 AC$CHROMATOGRAPHY: RETENTION_TIME 49.9356528 | |
2465 XCMS groupid (grpid): 830 | |
2466 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
2467 PK$NUM_PEAK: 43 | |
2468 PK$PEAK: m/z int. rel.int. | |
2469 101.02392578125 4665.49853515625 0.46 | |
2470 102.055374145508 147275.96875 14.46 | |
2471 102.392883300781 3496.21337890625 0.34 | |
2472 108.04434967041 4591.63720703125 0.45 | |
2473 108.044906616211 7338.142578125 0.72 | |
2474 109.028678894043 35977.96484375 3.53 | |
2475 110.060516357422 4515.4990234375 0.44 | |
2476 112.050483703613 5202.08544921875 0.51 | |
2477 114.055294036865 8047.6591796875 0.79 | |
2478 116.070938110352 148026.921875 14.53 | |
2479 126.055130004883 383223.53125 37.62 | |
2480 127.039051055908 19638.7255859375 1.93 | |
2481 130.049903869629 124625.0859375 12.23 | |
2482 131.064346313477 4367.2939453125 0.43 | |
2483 133.538024902344 3557.1923828125 0.35 | |
2484 134.355972290039 4310.93603515625 0.42 | |
2485 136.169921875 4170.79638671875 0.41 | |
2486 138.054985046387 1018626.90625 100 | |
2487 140.379119873047 4150.32763671875 0.41 | |
2488 144.054061889648 6955.7412109375 0.68 | |
2489 144.065574645996 275421.6875 27.04 | |
2490 148.060394287109 523997.53125 51.44 | |
2491 150.054046630859 3918.6318359375 0.38 | |
2492 168.051147460938 6748.05224609375 0.66 | |
2493 168.065574645996 174448.5546875 17.13 | |
2494 186.076110839844 123347.046875 12.11 | |
2495 197.289779663086 4408.47607421875 0.43 | |
2496 219.097625732422 8514.79125976562 0.84 | |
2497 230.102722167969 7866.95288085938 0.77 | |
2498 239.558517456055 4159.935546875 0.41 | |
2499 258.096481323242 12516.89453125 1.23 | |
2500 285.323272705078 4496.87939453125 0.44 | |
2501 291.116821289062 6737.97021484375 0.66 | |
2502 291.118927001953 8675.626953125 0.85 | |
2503 301.107269287109 5462.4970703125 0.54 | |
2504 301.139266967773 89015.59375 8.74 | |
2505 302.220367431641 3734.84155273438 0.37 | |
2506 319.864624023438 4290.947265625 0.42 | |
2507 329.133895874023 12967.8857421875 1.27 | |
2508 332.25048828125 4750.3056640625 0.47 | |
2509 342.581665039062 3982.03881835938 0.39 | |
2510 376.824645996094 3809.353515625 0.37 | |
2511 426.685913085938 4104.65283203125 0.4 | |
2512 | |
2513 RECORD_TITLE: MZ:498.1693 | RT:81.2 | grpid:840 | file:NA | adduct:NA | |
2514 MS$FOCUSED_ION: PRECURSOR_M/Z 498.169308539313 | |
2515 AC$CHROMATOGRAPHY: RETENTION_TIME 81.162672 | |
2516 XCMS groupid (grpid): 840 | |
2517 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
2518 PK$NUM_PEAK: 15 | |
2519 PK$PEAK: m/z int. rel.int. | |
2520 110.071098327637 19380.7294921875 1.67 | |
2521 113.020816802979 9337.1875 0.81 | |
2522 136.075546264648 26832.8837890625 2.32 | |
2523 138.054496765137 22557.607421875 1.95 | |
2524 208.058097839355 58436.056640625 5.05 | |
2525 226.068435668945 146951.8125 12.7 | |
2526 236.147369384766 6149.79077148438 0.53 | |
2527 279.0947265625 24795.88671875 2.14 | |
2528 298.089447021484 615103.03125 53.15 | |
2529 323.121139526367 466568.765625 40.32 | |
2530 351.116027832031 196796 17.01 | |
2531 369.126586914062 886075.9375 76.57 | |
2532 452.164505004883 53825.01953125 4.65 | |
2533 480.157821655273 18973.7768554688 1.64 | |
2534 498.169281005859 1157278.375 100 | |
2535 | |
2536 RECORD_TITLE: MZ:499.2505 | RT:129.3 | grpid:843 | file:NA | adduct:NA | |
2537 MS$FOCUSED_ION: PRECURSOR_M/Z 499.250501059464 | |
2538 AC$CHROMATOGRAPHY: RETENTION_TIME 129.271086 | |
2539 XCMS groupid (grpid): 843 | |
2540 COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 | |
2541 PK$NUM_PEAK: 9 | |
2542 PK$PEAK: m/z int. rel.int. | |
2543 110.034912109375 5403.05908203125 0.28 | |
2544 118.086486816406 5748.27075195312 0.3 | |
2545 119.035583496094 4770.26611328125 0.25 | |
2546 137.045799255371 1940576.6875 100 | |
2547 143.80290222168 3752.88916015625 0.19 | |
2548 185.164245605469 6015.66552734375 0.31 | |
2549 188.177719116211 3627.47534179688 0.19 | |
2550 231.170310974121 77430.171875 3.99 | |
2551 473.909973144531 4030.2705078125 0.21 | |
2552 |