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GUIA_neg_172_compounds_325_spectra_20220725.msp
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Name: Maleic anhydride
PrecursorMZ: 96.99091
PrecursorType: [M-H]-
IonMode: Negative
Formula: C4H2O3
SMILES: C1=CC(=O)OC1=O
InChI:
InChIKey: FPYJFEHAWHCUMM-UHFFFAOYSA-N
RetentionTime: 5.043483
CCS:
CollisionEnergy: 20-40 eV
InstrumentType: UPLC-QTOF-MS
Comment: PI: Cristina Nerin; Data collector: QiZhi Su, GUIA, University of Zaragoza, Spain; Collision energy: 20-40 V; Instrument: Waters HPLC-QTOF-MS (Xevo G2 QTof); Ionization: ESI; Deconvoluted by MS-DIAL; Column: Waters AtlantisTM premier BEH C18 AX column (2.1 × 100mm x 1.7μm); Flow rate: 0.3mL/min; Mobile phase A and B are water and methnaol, respectively, both with 0.1% formic acid; Gradient elution: from A/B (95/5) to A/B (100/0) in 7min, kept for 4 min, then back to A/B (95/5) in 0.1 min, and maintained for additional 1.9 min (13min in total).; Injection volume: 10 μL
Num peaks: 14
57.03098 20
63.9588 22
75.44162 49
75.78511 33
79.95173 24
81.03896 67
83.00648 34
83.02368 23
83.05077 21
85.0267 80
86.97644 29
95.00608 59
96.95852 23
96.99126 473
Name: Medroxyprogesterone 17-acetate
PrecursorMZ: 817.4941
PrecursorType: [2M+FA-H]-
IonMode: Negative
Formula: C24H34O4
SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C
InChI:
InChIKey: PSGAAPLEWMOORI-PEINSRQWSA-N
RetentionTime: 7.379617
CCS:
CollisionEnergy: 20-40 eV
InstrumentType: UPLC-QTOF-MS
Comment: PI: Cristina Nerin; Data collector: QiZhi Su, GUIA, University of Zaragoza, Spain; Collision energy: 20-40 V; Instrument: Waters HPLC-QTOF-MS (Xevo G2 QTof); Ionization: ESI; Deconvoluted by MS-DIAL; Column: Waters AtlantisTM premier BEH C18 AX column (2.1 × 100mm x 1.7μm); Flow rate: 0.3mL/min; Mobile phase A and B are water and methnaol, respectively, both with 0.1% formic acid; Gradient elution: from A/B (95/5) to A/B (100/0) in 7min, kept for 4 min, then back to A/B (95/5) in 0.1 min, and maintained for additional 1.9 min (13min in total).; Injection volume: 10 μL
Num peaks: 16
90.99969 148
91.00533 138
170.0312 259
266.11829 250
266.14264 223
312.11374 135
312.13705 324
377.25049 168
377.26944 341
377.29263 108
391.28537 124
431.24011 9684
431.28986 117
432.24805 2199
433.24774 363
817.48389 2076
Name: Medroxyprogesterone 17-acetate
PrecursorMZ: 431.2414
PrecursorType: [M+FA-H]-
IonMode: Negative
Formula: C24H34O4
SMILES: CC1CC2C(CCC3(C2CCC3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C
InChI:
InChIKey: PSGAAPLEWMOORI-PEINSRQWSA-N
RetentionTime: 7.387233
CCS:
CollisionEnergy: 20-40 eV
InstrumentType: UPLC-QTOF-MS
Comment: PI: Cristina Nerin; Data collector: QiZhi Su, GUIA, University of Zaragoza, Spain; Collision energy: 20-40 V; Instrument: Waters HPLC-QTOF-MS (Xevo G2 QTof); Ionization: ESI; Deconvoluted by MS-DIAL; Column: Waters AtlantisTM premier BEH C18 AX column (2.1 × 100mm x 1.7μm); Flow rate: 0.3mL/min; Mobile phase A and B are water and methnaol, respectively, both with 0.1% formic acid; Gradient elution: from A/B (95/5) to A/B (100/0) in 7min, kept for 4 min, then back to A/B (95/5) in 0.1 min, and maintained for additional 1.9 min (13min in total).; Injection volume: 10 μL
Num peaks: 9
91.00599 143
170.02551 283
312.12521 288
363.15552 91
377.25998 346
377.2785 343
386.80194 96
391.29025 115
431.24356 7168
Name: Arbutin
PrecursorMZ: 543.1709
PrecursorType: [2M-H]-
IonMode: Negative
Formula: C12H16O7
SMILES: C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O
InChI:
InChIKey: BJRNKVDFDLYUGJ-RMPHRYRLSA-N
RetentionTime: 0.8747166
CCS:
CollisionEnergy: 20-40 eV
InstrumentType: UPLC-QTOF-MS
Comment: PI: Cristina Nerin; Data collector: QiZhi Su, GUIA, University of Zaragoza, Spain; Collision energy: 20-40 V; Instrument: Waters HPLC-QTOF-MS (Xevo G2 QTof); Ionization: ESI; Deconvoluted by MS-DIAL; Column: Waters AtlantisTM premier BEH C18 AX column (2.1 × 100mm x 1.7μm); Flow rate: 0.3mL/min; Mobile phase A and B are water and methnaol, respectively, both with 0.1% formic acid; Gradient elution: from A/B (95/5) to A/B (100/0) in 7min, kept for 4 min, then back to A/B (95/5) in 0.1 min, and maintained for additional 1.9 min (13min in total).; Injection volume: 10 μL
Num peaks: 52
71.01307 526
71.0196 526
73.02943 211
85.02811 306
96.95853 354
96.97162 376
101.00655 463
101.02458 697
101.0288 690
101.03563 697
108.02123 13548
109.02731 2709
110.02054 204
110.03436 227
113.00471 294
113.02515 573
113.03963 540
121.03007 149
123.03912 228
123.04546 228
123.05333 226
133.01976 144
133.02895 147
133.03528 141
143.01877 137
143.03055 157
143.03748 157
151.03648 647
151.04968 624
159.02589 317
159.03238 317
159.04007 318
161.04489 2215
162.04619 160
162.05409 158
163.03369 274
163.04237 313
163.0565 280
271.08112 3657
272.07031 341
272.08389 420
272.10104 335
297.07019 224
297.08286 269
297.10068 137
331.08411 187
331.09598 196
440.12164 151
440.14133 141
441.11591 845
441.13873 555
543.1748 4325
Name: "2-(2H-Benzotriazol-2-yl)-4,6-bis(1-methyl-1-phenylethyl)phenol"
PrecursorMZ: 446.2233
PrecursorType: [M-H]-
IonMode: Negative
Formula: C30H29N3O
SMILES: CC(C)(C1=CC=CC=C1)C2=CC(=C(C(=C2)N3N=C4C=CC=CC4=N3)O)C(C)(C)C5=CC=CC=C5
InChI:
InChIKey: OLFNXLXEGXRUOI-UHFFFAOYSA-N
RetentionTime: 9.14805
CCS:
CollisionEnergy: 20-40 eV
InstrumentType: UPLC-QTOF-MS
Comment: PI: Cristina Nerin; Data collector: QiZhi Su, GUIA, University of Zaragoza, Spain; Collision energy: 20-40 V; Instrument: Waters HPLC-QTOF-MS (Xevo G2 QTof); Ionization: ESI; Deconvoluted by MS-DIAL; Column: Waters AtlantisTM premier BEH C18 AX column (2.1 × 100mm x 1.7μm); Flow rate: 0.3mL/min; Mobile phase A and B are water and methnaol, respectively, both with 0.1% formic acid; Gradient elution: from A/B (95/5) to A/B (100/0) in 7min, kept for 4 min, then back to A/B (95/5) in 0.1 min, and maintained for additional 1.9 min (13min in total).; Injection volume: 10 μL
Num peaks: 71
96.96001 627
96.9716 49
100.04095 38
108.11062 43
109.01728 44
109.02695 37
118.99166 691
121.02431 54
137.04562 46
152.99243 53
153.00159 44
164.9369 34
168.98804 3380
169.98854 87
169.9971 82
183.00963 814
183.0255 118
184.01161 151
184.02805 74
185.00909 93
185.01527 51
189.11423 41
194.06911 41
195.0457 103
197.01822 96
197.04356 55
198.03923 44
218.98601 459
255.1246 87
264.48428 39
265.13806 49
265.2453 49
267.1644 40
268.97092 125
268.98837 352
269.01703 49
279.229 39
287.13516 39
295.12509 45
311.15948 120
311.17334 250
311.22702 41
316.9313 36
318.98477 584
321.22574 50
325.17612 419
325.20007 216
325.21109 84
326.19284 126
327.177 72
333.19434 42
337.20227 110
339.14877 36
339.18579 90
339.20093 289
339.21927 139
339.24136 39
340.19168 94
341.18881 70
350.02063 57
368.97226 63
418.9444 41
422.95432 46
430.17874 58
430.19583 53
430.95233 43
430.9664 45
431.20273 46
431.22018 36
446.21988 2354
446.28018 81
Name: Arbutin
PrecursorMZ: 543.17
PrecursorType: [2M-H]-
IonMode: Negative
Formula: C12H16O7
SMILES: C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O
InChI:
InChIKey: BJRNKVDFDLYUGJ-RMPHRYRLSA-N
RetentionTime: 0.94325
CCS:
CollisionEnergy: 20-40 eV
InstrumentType: UPLC-QTOF-MS
Comment: PI: Cristina Nerin; Data collector: QiZhi Su, GUIA, University of Zaragoza, Spain; Collision energy: 20-40 V; Instrument: Waters HPLC-QTOF-MS (Xevo G2 QTof); Ionization: ESI; Deconvoluted by MS-DIAL; Column: Waters AtlantisTM premier BEH C18 AX column (2.1 × 100mm x 1.7μm); Flow rate: 0.3mL/min; Mobile phase A and B are water and methnaol, respectively, both with 0.1% formic acid; Gradient elution: from A/B (95/5) to A/B (100/0) in 7min, kept for 4 min, then back to A/B (95/5) in 0.1 min, and maintained for additional 1.9 min (13min in total).; Injection volume: 10 μL
Num peaks: 41
71.00347 370
71.01171 373
71.02109 373
73.0264 208
73.03389 208
85.02734 194
85.03568 192
96.95421 233
96.9631 238
96.96923 239
101.02042 472
101.02531 472
108.02076 10281
109.02369 2186
109.03125 2190
110.01845 134
110.02579 138
110.03564 148
113.02449 418
113.03365 414
123.04288 125
123.05663 123
143.03024 119
151.01697 175
151.03345 463
151.04201 466
151.0493 463
159.03113 159
161.0434 1554
161.05336 1589
162.04166 132
162.05849 155
163.03702 177
163.04762 190
271.0806 2748
271.1001 2329
272.06396 212
272.08386 277
369.06329 137
543.16577 3380
543.20428 306
Name: Ethylene dioleamide
PrecursorMZ: 633.559
PrecursorType: [M+FA-H]-
IonMode: Negative
Formula: C38H72N2O2
SMILES: CCCCCCCCC=CCCCCCCCC(=O)NCCNC(=O)CCCCCCCC=CCCCCCCCC
InChI:
InChIKey: OXDXXMDEEFOVHR-CLFAGFIQSA-N
RetentionTime: 11.02263
CCS:
CollisionEnergy: 20-40 eV
InstrumentType: UPLC-QTOF-MS
Comment: PI: Cristina Nerin; Data collector: QiZhi Su, GUIA, University of Zaragoza, Spain; Collision energy: 20-40 V; Instrument: Waters HPLC-QTOF-MS (Xevo G2 QTof); Ionization: ESI; Deconvoluted by MS-DIAL; Column: Waters AtlantisTM premier BEH C18 AX column (2.1 × 100mm x 1.7μm); Flow rate: 0.3mL/min; Mobile phase A and B are water and methnaol, respectively, both with 0.1% formic acid; Gradient elution: from A/B (95/5) to A/B (100/0) in 7min, kept for 4 min, then back to A/B (95/5) in 0.1 min, and maintained for additional 1.9 min (13min in total).; Injection volume: 10 μL
Num peaks: 53
89.02087 118
89.02747 120
96.95839 339
96.96756 119
117.05379 150
118.99265 639
149.1049 180
168.98312 1598
168.99199 2562
173.11577 200
183.01125 839
183.02271 273
185.07649 185
218.98083 884
218.99396 514
268.97821 707
268.99231 591
269.00174 178
293.18384 221
309.16922 140
311.15161 142
311.17047 212
318.97583 774
323.30563 3272
324.3103 574
325.17075 367
325.18622 529
325.21146 229
337.19562 178
339.19916 980
340.19308 121
340.20505 174
355.31473 254
355.33981 224
368.97742 379
368.99814 151
568.96301 6773
568.98596 1810
569.0282 296
569.97211 814
587.55292 11468
587.6178 400
588.55884 4274
589.53485 204
589.55914 248
589.58435 263
612.94379 784
612.9859 180
613.96069 154
627.51453 125
633.56219 7494
633.6156 416
633.64929 157
Name: Irganox 1076
PrecursorMZ: 529.463
PrecursorType: [M-H]-
IonMode: Negative
Formula: C35H62O3
SMILES: CCCCCCCCCCCCCCCCCCOC(=O)CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
InChI:
InChIKey: SSDSCDGVMJFTEQ-UHFFFAOYSA-N
RetentionTime: 11.54468
CCS:
CollisionEnergy: 20-40 eV
InstrumentType: UPLC-QTOF-MS
Comment: PI: Cristina Nerin; Data collector: QiZhi Su, GUIA, University of Zaragoza, Spain; Collision energy: 20-40 V; Instrument: Waters HPLC-QTOF-MS (Xevo G2 QTof); Ionization: ESI; Deconvoluted by MS-DIAL; Column: Waters AtlantisTM premier BEH C18 AX column (2.1 × 100mm x 1.7μm); Flow rate: 0.3mL/min; Mobile phase A and B are water and methnaol, respectively, both with 0.1% formic acid; Gradient elution: from A/B (95/5) to A/B (100/0) in 7min, kept for 4 min, then back to A/B (95/5) in 0.1 min, and maintained for additional 1.9 min (13min in total).; Injection volume: 10 μL
Num peaks: 145
58.31129 48
70.98333 49
71.05167 40
79.9588 40
80.98235 53
85.06342 50
86.93341 50
86.97213 80
96.9592 1475
97.06991 46
98.9649 48
99.00543 55
100.93188 53
106.40195 54
109.0275 89
113.98827 39
118.9909 877
118.99887 167
119.04358 66
119.05333 54
119.99631 39
122.03387 120
130.94383 118
134.03525 43
134.97661 39
137.09132 62
149.09248 51
152.99651 100
157.00546 63
165.03453 48
165.04379 68
168.98845 3837
169.01384 55
169.99596 95
170.00407 158
170.96584 51
174.95203 267
174.96228 113
178.06099 50
178.83855 39
182.95454 55
183.00526 1032
183.01366 3215
183.03639 60
184.01738 489
184.03229 162
185.01091 106
187.03008 41
190.92326 63
191.07935 40
193.10258 86
197.01804 41
197.03221 188
198.02672 44
198.0459 62
218.51262 55
218.98225 412
218.99548 269
219.01297 88
220.02242 47
221.10686 55
230.98332 94
235.13675 41
238.13658 40
239.06931 44
241.22429 78
246.12622 45
254.22803 117
261.2316 39
263.1723 47
264.9512 41
265.15424 66
268.97733 494
268.98917 263
269.98456 42
275.17029 57
293.181 60
296.23361 41
297.16916 56
297.29218 71
298.23984 44
298.72314 49
303.15421 46
304.91727 74
309.16953 65
309.31906 73
310.36111 45
310.98154 49
311.099 49
311.16345 296
311.17682 237
311.1954 47
312.16623 71
312.18246 68
313.14023 39
318.97678 313
318.99628 153
319.98111 54
321.19913 121
325.18195 1836
325.21841 79
326.17743 123
326.18951 161
326.34018 55
327.19028 62
337.1817 75
337.21606 173
339.1922 824
339.21094 977
340.19516 234
340.21909 117
341.19452 55
341.21683 42
352.26373 43
355.03333 54
355.33005 42
365.24942 54
368.957 84
371.20142 41
375.07993 40
381.23694 164
396.03668 60
397.22644 86
404.69064 55
409.25946 41
409.36923 46
411.28986 47
411.36624 43
430.93881 47
430.957 78
441.26495 94
442.97476 43
445.21768 75
456.18201 77
461.15503 39
462.24838 58
485.08542 42
496.97128 271
499.28415 52
510.45047 39
512.96179 59
529.4129 62
529.44177 434
529.45721 589
529.48193 642
Name: Irganox 1076
PrecursorMZ: 529.4626
PrecursorType: [M-H]-
IonMode: Negative
Formula: C35H62O3
SMILES: CCCCCCCCCCCCCCCCCCOC(=O)CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
InChI:
InChIKey: SSDSCDGVMJFTEQ-UHFFFAOYSA-N
RetentionTime: 11.61702
CCS:
CollisionEnergy: 20-40 eV
InstrumentType: UPLC-QTOF-MS
Comment: PI: Cristina Nerin; Data collector: QiZhi Su, GUIA, University of Zaragoza, Spain; Collision energy: 20-40 V; Instrument: Waters HPLC-QTOF-MS (Xevo G2 QTof); Ionization: ESI; Deconvoluted by MS-DIAL; Column: Waters AtlantisTM premier BEH C18 AX column (2.1 × 100mm x 1.7μm); Flow rate: 0.3mL/min; Mobile phase A and B are water and methnaol, respectively, both with 0.1% formic acid; Gradient elution: from A/B (95/5) to A/B (100/0) in 7min, kept for 4 min, then back to A/B (95/5) in 0.1 min, and maintained for additional 1.9 min (13min in total).; Injection volume: 10 μL
Num peaks: 148
68.99946 56
71.04551 50
85.03549 33
85.06977 34
86.9763 41
93.03328 52
96.9566 215
98.95206 32
101.02688 30
108.04546 40
115.0358 45
118.98502 241
118.99446 564
119.00451 76
123.04152 40
123.08647 33
125.0211 43
128.89755 70
130.95673 49
141.92702 38
146.9498 60
148.96997 60
149.09949 51
152.99893 116
155.08347 49
155.93834 29
156.00899 29
156.89568 28
159.10185 41
161.0565 28
165.10777 63
168.86314 28
168.98842 2745
168.99832 670
174.9622 77
176.90392 30
177.04712 32
181.1736 36
183.01013 756
183.02179 286
184.0146 209
184.02885 36
185.00612 47
185.02196 47
192.01894 32
192.07457 47
193.1357 43
195.13969 28
197.03218 86
198.9986 58
205.16591 29
205.7493 51
210.98766 35
211.04828 49
213.03152 41
215.11516 35
217.15254 57
218.98598 674
219.0013 155
225.07961 28
230.06717 39
230.22031 32
231.17488 49
235.05434 35
237.11674 31
243.05742 68
249.10419 30
253.054 34
255.12114 28
257.07242 54
258.02127 29
264.99982 28
265.13995 65
265.21051 32
267.27731 43
268.25806 33
268.98621 500
269.98254 37
275.05121 61
280.97812 46
285.08038 34
293.17548 51
293.19147 154
297.14957 56
297.28366 149
297.30688 68
298.28232 54
301.10379 44
302.9295 30
308.11353 38
308.26306 33
309.02939 30
310.16943 28
311.15213 92
311.16479 167
311.18097 34
312.15878 28
318.97397 227
319.22998 114
323.30951 43
323.9856 30
325.17691 282
325.19531 312
325.22 104
325.30283 74
325.32492 39
326.17538 57
326.18643 82
326.20407 76
327.07742 45
330.9584 45
337.18268 50
337.20215 71
337.2244 61
338.21423 82
339.18839 270
339.20575 252
339.61252 29
340.2272 62
341.2193 40
351.0665 40
367.22455 28
368.96564 425
369.9631 32
369.97455 41
372.90039 47
381.24088 49
385.20361 49
389.37375 30
391.31693 30
395.39603 34
397.2291 51
407.37567 46
408.98392 33
418.96466 41
421.17722 55
427.22986 28
439.21259 45
448.45889 30
448.52399 31
457.39047 60
482.24945 36
486.11493 55
517.19824 47
527.44043 115
529.44812 689
529.46631 1530
529.49023 361
Name: 12-Aminododecanoic acid
PrecursorMZ: 214.1808
PrecursorType: [M-H]-
IonMode: Negative
Formula: C12H25NO2
SMILES: C(CCCCCC(=O)O)CCCCCN
InChI:
InChIKey: PBLZLIFKVPJDCO-UHFFFAOYSA-N
RetentionTime: 3.488733
CCS:
CollisionEnergy: 20-40 eV
InstrumentType: UPLC-QTOF-MS
Comment: PI: Cristina Nerin; Data collector: QiZhi Su, GUIA, University of Zaragoza, Spain; Collision energy: 20-40 V; Instrument: Waters HPLC-QTOF-MS (Xevo G2 QTof); Ionization: ESI; Deconvoluted by MS-DIAL; Column: Waters AtlantisTM premier BEH C18 AX column (2.1 × 100mm x 1.7μm); Flow rate: 0.3mL/min; Mobile phase A and B are water and methnaol, respectively, both with 0.1% formic acid; Gradient elution: from A/B (95/5) to A/B (100/0) in 7min, kept for 4 min, then back to A/B (95/5) in 0.1 min, and maintained for additional 1.9 min (13min in total).; Injection volume: 10 μL
Num peaks: 12
73.03064 12
84.93768 31
99.92439 12
100.932 51
102.94187 13
113.03739 13
116.93211 94
121.02415 17
210.14763 16
214.17755 1154
214.19125 653
214.26057 23
Name: Terfenadine
PrecursorMZ: 516.3129
PrecursorType: [M+FA-H]-
IonMode: Negative
Formula: C32H41NO2
SMILES: CC(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O
InChI:
InChIKey: GUGOEEXESWIERI-UHFFFAOYSA-N
RetentionTime: 4.598017
CCS:
CollisionEnergy: 20-40 eV
InstrumentType: UPLC-QTOF-MS
Comment: PI: Cristina Nerin; Data collector: QiZhi Su, GUIA, University of Zaragoza, Spain; Collision energy: 20-40 V; Instrument: Waters HPLC-QTOF-MS (Xevo G2 QTof); Ionization: ESI; Deconvoluted by MS-DIAL; Column: Waters AtlantisTM premier BEH C18 AX column (2.1 × 100mm x 1.7μm); Flow rate: 0.3mL/min; Mobile phase A and B are water and methnaol, respectively, both with 0.1% formic acid; Gradient elution: from A/B (95/5) to A/B (100/0) in 7min, kept for 4 min, then back to A/B (95/5) in 0.1 min, and maintained for additional 1.9 min (13min in total).; Injection volume: 10 μL
Num peaks: 2
470.31287 143
516.31232 11955
Name: Terfenadine
PrecursorMZ: 516.3129
PrecursorType: [M+FA-H]-
IonMode: Negative
Formula: C32H41NO2
SMILES: CC(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O
InChI:
InChIKey: GUGOEEXESWIERI-UHFFFAOYSA-N
RetentionTime: 4.7503
CCS:
CollisionEnergy: 20-40 eV
InstrumentType: UPLC-QTOF-MS
Comment: PI: Cristina Nerin; Data collector: QiZhi Su, GUIA, University of Zaragoza, Spain; Collision energy: 20-40 V; Instrument: Waters HPLC-QTOF-MS (Xevo G2 QTof); Ionization: ESI; Deconvoluted by MS-DIAL; Column: Waters AtlantisTM premier BEH C18 AX column (2.1 × 100mm x 1.7μm); Flow rate: 0.3mL/min; Mobile phase A and B are water and methnaol, respectively, both with 0.1% formic acid; Gradient elution: from A/B (95/5) to A/B (100/0) in 7min, kept for 4 min, then back to A/B (95/5) in 0.1 min, and maintained for additional 1.9 min (13min in total).; Injection volume: 10 μL
Num peaks: 2
112.98701 226
516.31201 22241
Name: Benzoic acid
PrecursorMZ: 121.0291
PrecursorType: [M-H]-
IonMode: Negative
Formula: C7H6O2
SMILES: C1=CC=C(C=C1)C(=O)O
InChI:
InChIKey: WPYMKLBDIGXBTP-UHFFFAOYSA-N
RetentionTime: 5.428417
CCS:
CollisionEnergy: 20-40 eV
InstrumentType: UPLC-QTOF-MS
Comment: PI: Cristina Nerin; Data collector: QiZhi Su, GUIA, University of Zaragoza, Spain; Collision energy: 20-40 V; Instrument: Waters HPLC-QTOF-MS (Xevo G2 QTof); Ionization: ESI; Deconvoluted by MS-DIAL; Column: Waters AtlantisTM premier BEH C18 AX column (2.1 × 100mm x 1.7μm); Flow rate: 0.3mL/min; Mobile phase A and B are water and methnaol, respectively, both with 0.1% formic acid; Gradient elution: from A/B (95/5) to A/B (100/0) in 7min, kept for 4 min, then back to A/B (95/5) in 0.1 min, and maintained for additional 1.9 min (13min in total).; Injection volume: 10 μL
Num peaks: 9
96.95733 33
96.96243 37
99.00894 33
99.92013 47
99.92849 47
99.93475 46
119.05442 23
121.02909 2085
121.46037 25
Name: Corticosterone
PrecursorMZ: 345.2042
PrecursorType: [M-H]-
IonMode: Negative
Formula: C21H30O4
SMILES: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O
InChI:
InChIKey: OMFXVFTZEKFJBZ-HJTSIMOOSA-N
RetentionTime: 6.14895
CCS:
CollisionEnergy: 20-40 eV
InstrumentType: UPLC-QTOF-MS
Comment: PI: Cristina Nerin; Data collector: QiZhi Su, GUIA, University of Zaragoza, Spain; Collision energy: 20-40 V; Instrument: Waters HPLC-QTOF-MS (Xevo G2 QTof); Ionization: ESI; Deconvoluted by MS-DIAL; Column: Waters AtlantisTM premier BEH C18 AX column (2.1 × 100mm x 1.7μm); Flow rate: 0.3mL/min; Mobile phase A and B are water and methnaol, respectively, both with 0.1% formic acid; Gradient elution: from A/B (95/5) to A/B (100/0) in 7min, kept for 4 min, then back to A/B (95/5) in 0.1 min, and maintained for additional 1.9 min (13min in total).; Injection volume: 10 μL
Num peaks: 418
49.87421 20
49.95745 20
50.01562 46
50.0257 33
50.78477 20
50.9165 19
50.98355 21
51.08221 20
51.43333 24
54.28434 26
55.2104 23
58.69263 20
59.01777 41
61.0874 25
64.97497 21
68.78619 23
69.03699 25
71.00861 60
73.00777 20
73.02576 106
73.03389 30
73.10814 26
74.03191 67
75.00616 19
79.98551 20
80.09856 20
80.17554 22
80.19859 28
80.26201 22
80.30617 20
80.32735 29
80.48947 42
80.49551 27
80.5675 21
80.61967 30
80.63202 25
80.97325 27
81.06741 42
81.93363 20
83.02518 44
83.04353 30
84.02341 30
85.02817 40
85.88455 20
86.74769 19
87.00723 21
89.02344 43
91.25809 26
91.92385 23
93.03341 41
95.46808 31
95.56235 23
96.95795 194
96.96605 85
97.06488 19
99.05148 25
100.19125 22
100.21333 37
100.936 20
103.0351 36
104.8235 30
109.02717 20
110.02901 55
110.97538 25
111.09507 27
112.97332 21
112.98242 302
112.99104 59
112.99886 25
113.00561 20
114.29961 20
115.02 21
115.04368 20
115.50423 26
116.05177 20
116.34992 21
116.44664 19
116.92761 38
116.93338 20
117.01496 27
117.06978 21
118.02009 19
118.99105 46
121.02782 174
121.04182 31
121.35279 20
122.03098 26
122.04011 33
123.01204 20
123.04288 20
123.07803 127
123.08478 52
123.20797 25
124.08825 24
125.05562 27
125.0991 30
125.11183 33
126.04316 40
126.9863 20
127.04751 32
127.06754 22
129.02473 22
129.06485 45
129.09691 82
130.05046 71
130.94135 31
131.00456 62
131.07263 25
132.01869 38
132.03157 34
132.08244 68
132.60655 22
134.03964 48
134.87532 20
135.08092 47
135.09547 27
136.116 27
137.0963 62
139.89594 41
142.96205 20
143.041 25
144.03125 26
145.01704 23
145.07874 58
145.09085 23
145.61288 30
147.03896 21
147.05014 82
147.0705 22
149.98169 21
150.99789 44
151.00565 45
151.06834 57
151.08299 30
152.07774 22
152.53813 88
152.99646 88
153.05345 71
157.09206 21
157.41692 20
157.60373 21
157.88042 22
158.35974 28
159.01221 20
159.03143 26
159.63246 20
160.26337 20
161.00928 63
161.05576 28
162.00516 25
162.07608 55
162.89288 21
163.0746 22
163.99477 28
164.08546 20
165.02626 40
167.05481 22
167.45659 20
168.10791 29
168.74281 27
168.98605 154
168.99435 120
169.00388 59
169.02155 21
169.08241 30
170.0791 21
171.01459 19
171.09366 22
171.11371 20
172.68912 20
173.04854 21
173.06311 27
173.09016 40
174.00655 62
174.0686 19
174.61597 21
174.94441 21
174.95888 78
175.01776 35
175.08238 97
175.10387 23
175.61534 28
175.97046 42
176.974 33
177.04868 44
177.09387 20
177.73195 87
178.00592 27
178.0688 19
178.09187 26
179.02859 26
179.12697 37
180.5202 20
181.08865 19
182.07301 38
182.83173 21
183.0009 44
183.00986 123
183.01987 70
184.01112 33
184.02156 128
184.03154 25
185.00337 33
185.02206 33
185.07597 22
185.09564 55
185.11084 20
185.12195 20
187.08058 20
187.09959 45
187.14191 19
187.96851 20
188.09431 50
188.54366 21
189.09392 25
189.104 50
189.71407 32
190.09087 46
191.08743 24
192.0177 24
192.04736 21
193.09856 51
194.71599 20
195.01173 21
195.13568 28
196.09163 41
197.04201 23
197.05682 19
197.15614 24
198.99911 28