ACCESSION: MSBNK-LCSB-LU072055
RECORD_TITLE: Trilostane; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 720
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4409
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4407
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Trilostane
CH$NAME: (1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H27NO3
CH$EXACT_MASS: 329.1991
CH$SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C[C@]35C)C#N)[C@@H]1CC[C@@H]2O
CH$IUPAC: InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3/t12-,13-,14-,15-,17+,18-,19+,20+/m0/s1
CH$LINK: CAS
13647-35-3
CH$LINK: CHEBI
32260
CH$LINK: KEGG
D01180
CH$LINK: PUBCHEM
CID:656583
CH$LINK: INCHIKEY
KVJXBPDAXMEYOA-CXANFOAXSA-N
CH$LINK: CHEMSPIDER
570949
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.712 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 429.0536
MS$FOCUSED_ION: PRECURSOR_M/Z 328.1918
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6977376.171875
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-01dl-5950000000-9aaad68c21ebaa45d68e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0193 C3H2N- 1 52.0193 -0.43
57.0345 C3H5O- 1 57.0346 -1.12
65.0033 C4HO- 1 65.0033 0.02
65.9985 C3NO- 1 65.9985 0.17
71.0502 C4H7O- 1 71.0502 -0.14
82.0298 C4H4NO- 1 82.0298 0.08
83.0502 C5H7O- 1 83.0502 -0.7
92.0142 C5H2NO- 1 92.0142 0.04
95.0502 C6H7O- 1 95.0502 -0.34
97.066 C6H9O- 1 97.0659 1.66
104.0505 C7H6N- 1 104.0506 -0.79
106.0424 C7H6O- 1 106.0424 -0.54
107.0502 C7H7O- 1 107.0502 -0.51
109.0658 C7H9O- 1 109.0659 -0.51
116.0505 C8H6N- 1 116.0506 -0.29
117.0582 C8H7N- 1 117.0584 -1.68
118.0297 C7H4NO- 1 118.0298 -0.79
118.0663 C8H8N- 1 118.0662 0.63
119.0377 C7H5NO- 1 119.0377 0.02
120.0455 C7H6NO- 1 120.0455 0.37
120.0581 C8H8O- 1 120.0581 -0.09
121.0659 C8H9O- 1 121.0659 0.07
123.0815 C8H11O- 1 123.0815 0.07
128.0503 C9H6N- 1 128.0506 -2.29
130.0661 C9H8N- 1 130.0662 -0.56
131.0375 C8H5NO- 1 131.0377 -1.05
132.0455 C8H6NO- 1 132.0455 0.37
133.0658 C9H9O- 1 133.0659 -0.66
134.0738 C9H10O- 1 134.0737 0.4
135.0814 C9H11O- 1 135.0815 -0.82
137.0972 C9H13O- 1 137.0972 0.13
140.0505 C10H6N- 1 140.0506 -0.85
142.0662 C10H8N- 1 142.0662 0.07
143.0741 C10H9N- 1 143.074 0.09
144.0455 C9H6NO- 1 144.0455 0.17
144.0818 C10H10N- 1 144.0819 -0.21
145.0534 C9H7NO- 1 145.0533 0.4
146.0248 C8H4NO2- 1 146.0248 0.26
146.0612 C9H8NO- 1 146.0611 0.73
147.0812 C10H11O- 1 147.0815 -2.18
148.0402 C8H6NO2- 1 148.0404 -1.14
149.0972 C10H13O- 1 149.0972 -0.17
154.0661 C11H8N- 1 154.0662 -0.72
156.0455 C10H6NO- 1 156.0455 -0.03
156.0818 C11H10N- 1 156.0819 -0.77
158.0611 C10H8NO- 1 158.0611 -0.19
159.069 C10H9NO- 1 159.069 0.31
159.0812 C11H11O- 1 159.0815 -1.82
159.1178 C12H15- 1 159.1179 -0.91
161.097 C11H13O- 1 161.0972 -1.1
163.1127 C11H15O- 1 163.1128 -0.86
166.0662 C12H8N- 1 166.0662 -0.1
168.0453 C11H6NO- 1 168.0455 -0.83
168.0816 C12H10N- 2 168.0819 -1.61
170.0611 C11H8NO- 1 170.0611 -0.42
170.0972 C12H12N- 2 170.0975 -1.73
173.0971 C12H13O- 1 173.0972 -0.55
175.1129 C12H15O- 1 175.1128 0.1
176.0354 C9H6NO3- 1 176.0353 0.4
177.1285 C12H17O- 1 177.1285 0.05
180.0816 C13H10N- 2 180.0819 -1.38
182.061 C12H8NO- 1 182.0611 -0.86
182.0975 C13H12N- 2 182.0975 0.01
184.0767 C12H10NO- 1 184.0768 -0.57
187.1128 C13H15O- 1 187.1128 -0.44
189.1287 C13H17O- 1 189.1285 0.97
194.0616 C13H8NO- 1 194.0611 2.36
194.0972 C14H12N- 2 194.0975 -1.45
196.0767 C13H10NO- 1 196.0768 -0.2
196.1135 C14H14N- 1 196.1132 1.86
205.1235 C13H17O2- 1 205.1234 0.64
207.1384 C13H19O2- 1 207.1391 -2.95
208.0768 C14H10NO- 1 208.0768 0.26
208.1133 C15H14N- 2 208.1132 0.52
210.0919 C14H12NO- 1 210.0924 -2.76
210.129 C15H16N- 2 210.1288 0.83
215.1435 C15H19O- 1 215.1441 -3.07
217.1606 C15H21O- 1 217.1598 3.65
220.1125 C16H14N- 2 220.1132 -2.84
222.0924 C15H12NO- 1 222.0924 -0.08
222.1288 C16H16N- 2 222.1288 -0.19
224.1076 C15H14NO- 1 224.1081 -2.17
224.1445 C16H18N- 2 224.1445 0.24
226.1602 C16H20N- 2 226.1601 0.13
231.139 C15H19O2- 1 231.1391 -0.1
233.1547 C15H21O2- 1 233.1547 -0.02
234.0925 C16H12NO- 1 234.0924 0.09
235.1702 C15H23O2- 1 235.1704 -0.65
236.108 C16H14NO- 1 236.1081 -0.41
236.1445 C17H18N- 2 236.1445 0
238.1241 C16H16NO- 1 238.1237 1.4
248.1448 C18H18N- 2 248.1445 1.14
249.1497 C15H21O3- 2 249.1496 0.15
250.1233 C17H16NO- 1 250.1237 -1.62
250.16 C18H20N- 2 250.1601 -0.37
252.1391 C17H18NO- 1 252.1394 -1.04
262.1229 C18H16NO- 1 262.1237 -3.37
264.1396 C18H18NO- 1 264.1394 0.95
266.1186 C17H16NO2- 1 266.1187 -0.05
266.1552 C18H20NO- 1 266.155 0.5
267.1604 C18H21NO- 1 267.1629 -9.38
268.1707 C18H22NO- 1 268.1707 0.17
276.138 C19H18NO- 1 276.1394 -5.08
278.1551 C19H20NO- 1 278.155 0.13
280.1341 C18H18NO2- 1 280.1343 -0.69
280.1707 C19H22NO- 1 280.1707 0.04
282.1501 C18H20NO2- 1 282.15 0.41
282.1862 C19H24NO- 1 282.1863 -0.59
283.1577 C18H21NO2- 1 283.1578 -0.39
284.1656 C18H22NO2- 1 284.1656 -0.11
292.1344 C19H18NO2- 1 292.1343 0.38
294.1501 C19H20NO2- 1 294.15 0.39
296.1656 C19H22NO2- 1 296.1656 0.1
300.1965 C19H26NO2- 1 300.1969 -1.49
310.1807 C20H24NO2- 1 310.1813 -1.76
312.1609 C19H22NO3- 1 312.1605 1.23
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
52.0193 4292.4 9
57.0345 5763.1 12
65.0033 460315.2 999
65.9985 25564 55
71.0502 19219.8 41
82.0298 2740.7 5
83.0502 8828.8 19
92.0142 355935 772
95.0502 8192.4 17
97.066 10207.1 22
104.0505 3788 8
106.0424 3079.9 6
107.0502 9162.2 19
109.0658 108514.3 235
116.0505 3075.6 6
117.0582 2708.9 5
118.0297 13599 29
118.0663 10760 23
119.0377 74346.1 161
120.0455 9953.7 21
120.0581 2593.2 5
121.0659 16254.6 35
123.0815 320976 696
128.0503 6854.9 14
130.0661 20132.7 43
131.0375 7617.5 16
132.0455 3098.3 6
133.0658 7438 16
134.0738 3038.7 6
135.0814 44240 96
137.0972 4376.9 9
140.0505 6002.7 13
142.0662 12294.4 26
143.0741 34894.8 75
144.0455 4374.3 9
144.0818 8661.1 18
145.0534 31932.3 69
146.0248 30162 65
146.0612 10583.3 22
147.0812 2754.2 5
148.0402 12315.7 26
149.0972 50291 109
154.0661 11974.5 25
156.0455 8742.2 18
156.0818 13879.2 30
158.0611 46534.8 100
159.069 3509.9 7
159.0812 2419.6 5
159.1178 2046.5 4
161.097 12729.1 27
163.1127 3190 6
166.0662 2794.7 6
168.0453 7758.3 16
168.0816 5529.3 11
170.0611 15299.7 33
170.0972 3077.6 6
173.0971 15452.4 33
175.1129 30190.8 65
176.0354 6565.8 14
177.1285 324277.2 703
180.0816 4245.2 9
182.061 17344.5 37
182.0975 6246.1 13
184.0767 10856.9 23
187.1128 6246.1 13
189.1287 10117.8 21
194.0616 3643.6 7
194.0972 8736 18
196.0767 40824.9 88
196.1135 3680.4 7
205.1235 2903.8 6
207.1384 3429.4 7
208.0768 3193.2 6
208.1133 3370.2 7
210.0919 4886.9 10
210.129 8858.9 19
215.1435 10490.8 22
217.1606 2348.3 5
220.1125 4934.4 10
222.0924 8043.6 17
222.1288 4011.3 8
224.1076 3257.2 7
224.1445 3992.2 8
226.1602 9069.8 19
231.139 34863.9 75
233.1547 282091 612
234.0925 2703.8 5
235.1702 49423.5 107
236.108 4399.7 9
236.1445 3720.4 8
238.1241 4779.1 10
248.1448 2751.2 5
249.1497 2965.1 6
250.1233 5684.2 12
250.16 7975.4 17
252.1391 4427.7 9
262.1229 3258.4 7
264.1396 14748.8 32
266.1186 2837.5 6
266.1552 48521.2 105
267.1604 7845.9 17
268.1707 62971.7 136
276.138 2693.1 5
278.1551 14842.6 32
280.1341 3404.4 7
280.1707 31009.9 67
282.1501 6455.5 14
282.1862 41134.3 89
283.1577 4033.9 8
284.1656 8282.6 17
292.1344 2936 6
294.1501 125288.6 271
296.1656 25772 55
300.1965 8933.4 19
310.1807 7185.1 15
312.1609 6254.4 13
//
