ACCESSION: MSBNK-LCSB-LU072054
RECORD_TITLE: Trilostane; LC-ESI-QFT; MS2; CE: 60; 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 4370
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4368
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 8242147.957031
MS$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$SPLASH: splash10-000x-7590000000-c09c88f2bb37dbfa7475
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 -0.05
65.0033 C4HO- 1 65.0033 -0.1
65.9985 C3NO- 1 65.9985 -0.29
71.0502 C4H7O- 1 71.0502 -0.35
73.0295 C3H5O2- 1 73.0295 -0.32
80.0506 C5H6N- 1 80.0506 -0.2
82.0298 C4H4NO- 1 82.0298 -0.48
83.0503 C5H7O- 1 83.0502 0.86
92.0142 C5H2NO- 1 92.0142 -0.12
94.0299 C5H4NO- 1 94.0298 0.51
95.0502 C6H7O- 1 95.0502 -0.26
97.066 C6H9O- 1 97.0659 0.95
104.0506 C7H6N- 1 104.0506 -0.13
107.05 C7H7O- 1 107.0502 -1.8
109.0658 C7H9O- 1 109.0659 -0.44
116.0507 C8H6N- 1 116.0506 0.76
117.0584 C8H7N- 1 117.0584 -0.32
118.0299 C7H4NO- 1 118.0298 0.38
118.0662 C8H8N- 1 118.0662 -0.34
119.0376 C7H5NO- 1 119.0377 -0.42
120.0455 C7H6NO- 1 120.0455 -0.13
121.0657 C8H9O- 1 121.0659 -1.32
123.0815 C8H11O- 1 123.0815 0.01
130.066 C9H8N- 1 130.0662 -1.5
131.0377 C8H5NO- 1 131.0377 0.12
135.0815 C9H11O- 1 135.0815 -0.03
142.0662 C10H8N- 1 142.0662 -0.47
143.0739 C10H9N- 1 143.074 -1.09
144.0818 C10H10N- 1 144.0819 -0.32
145.0533 C9H7NO- 1 145.0533 -0.13
146.0248 C8H4NO2- 1 146.0248 0.05
146.0612 C9H8NO- 1 146.0611 0.2
148.0403 C8H6NO2- 1 148.0404 -0.94
149.097 C10H13O- 1 149.0972 -1.09
154.0666 C11H8N- 1 154.0662 2.35
156.0818 C11H10N- 1 156.0819 -0.68
158.0609 C10H8NO- 1 158.0611 -1.45
159.0323 C9H5NO2- 1 159.0326 -1.56
159.0686 C10H9NO- 1 159.069 -1.99
161.0972 C11H13O- 1 161.0972 0.13
163.1126 C11H15O- 1 163.1128 -1.23
168.0448 C11H6NO- 1 168.0455 -4.01
168.0819 C12H10N- 1 168.0819 0.03
170.0611 C11H8NO- 1 170.0611 -0.06
173.0972 C12H13O- 1 173.0972 0.15
175.1128 C12H15O- 1 175.1128 -0.25
176.0352 C9H6NO3- 1 176.0353 -0.72
177.043 C9H7NO3- 1 177.0431 -0.7
177.1284 C12H17O- 1 177.1285 -0.29
182.0608 C12H8NO- 1 182.0611 -1.95
182.0976 C13H12N- 2 182.0975 0.26
184.0766 C12H10NO- 1 184.0768 -1.07
189.1283 C13H17O- 1 189.1285 -0.81
191.0591 C10H9NO3- 1 191.0588 1.5
194.0975 C14H12N- 2 194.0975 -0.12
196.0767 C13H10NO- 1 196.0768 -0.66
205.1233 C13H17O2- 1 205.1234 -0.63
207.139 C13H19O2- 1 207.1391 -0.45
210.1291 C15H16N- 2 210.1288 1.48
215.1443 C15H19O- 1 215.1441 0.62
217.16 C15H21O- 1 217.1598 1.05
222.0922 C15H12NO- 1 222.0924 -0.9
223.1703 C14H23O2- 1 223.1704 -0.24
224.1088 C15H14NO- 1 224.1081 3.01
224.1449 C16H18N- 2 224.1445 1.74
226.16 C16H20N- 2 226.1601 -0.41
231.1391 C15H19O2- 1 231.1391 0.03
233.1547 C15H21O2- 1 233.1547 -0.21
235.1703 C15H23O2- 1 235.1704 -0.19
236.108 C16H14NO- 1 236.1081 -0.41
236.1447 C17H18N- 2 236.1445 1.17
238.1237 C16H16NO- 1 238.1237 -0.07
245.1546 C16H21O2- 1 245.1547 -0.29
249.1499 C15H21O3- 2 249.1496 1.07
250.1246 C17H16NO- 1 250.1237 3.51
250.1605 C18H20N- 2 250.1601 1.4
252.1396 C17H18NO- 1 252.1394 0.77
254.155 C17H20NO- 1 254.155 -0.24
257.1545 C17H21O2- 1 257.1547 -0.9
264.1394 C18H18NO- 1 264.1394 0.02
264.1763 C19H22N- 2 264.1758 2.07
266.1191 C17H16NO2- 1 266.1187 1.67
266.155 C18H20NO- 1 266.155 -0.19
267.1602 C18H21NO- 1 267.1629 -9.95
268.1705 C18H22NO- 1 268.1707 -0.51
273.1867 C18H25O2- 1 273.186 2.52
276.1387 C19H18NO- 1 276.1394 -2.65
278.155 C19H20NO- 1 278.155 0.02
279.1613 C19H21NO- 1 279.1629 -5.49
280.1344 C18H18NO2- 1 280.1343 0.51
280.1707 C19H22NO- 1 280.1707 -0.07
282.1863 C19H24NO- 1 282.1863 -0.16
283.1569 C18H21NO2- 1 283.1578 -2.97
284.1657 C18H22NO2- 1 284.1656 0.21
294.1499 C19H20NO2- 1 294.15 -0.02
296.1657 C19H22NO2- 1 296.1656 0.41
298.1826 C19H24NO2- 1 298.1813 4.52
300.1969 C19H26NO2- 1 300.1969 -0.07
308.1673 C20H22NO2- 1 308.1656 5.54
310.1814 C20H24NO2- 1 310.1813 0.41
312.1601 C19H22NO3- 1 312.1605 -1.41
328.1918 C20H26NO3- 1 328.1918 -0.09
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
57.0346 4609.6 4
65.0033 438674.1 437
65.9985 18237.6 18
71.0502 14028 13
73.0295 2295.1 2
80.0506 4395.3 4
82.0298 5101.7 5
83.0503 5387.4 5
92.0142 1002000.4 999
94.0299 2215.8 2
95.0502 2227.8 2
97.066 5690.3 5
104.0506 4351.6 4
107.05 3265.1 3
109.0658 72223.3 72
116.0507 5180.9 5
117.0584 4757.6 4
118.0299 4207.4 4
118.0662 14340.8 14
119.0376 71720.1 71
120.0455 9449.3 9
121.0657 5566.8 5
123.0815 245215 244
130.066 12166.6 12
131.0377 6164.9 6
135.0815 22612.9 22
142.0662 3746.4 3
143.0739 27136.2 27
144.0818 9060 9
145.0533 38358.9 38
146.0248 39584.8 39
146.0612 34639.3 34
148.0403 27668.3 27
149.097 15718.8 15
154.0666 4817.4 4
156.0818 9274 9
158.0609 24226.2 24
159.0323 4922.3 4
159.0686 6274 6
161.0972 4356.8 4
163.1126 3093.6 3
168.0448 3464.6 3
168.0819 2699 2
170.0611 9676.8 9
173.0972 6505.4 6
175.1128 24035.4 23
176.0352 8494 8
177.043 14153.5 14
177.1284 222312.6 221
182.0608 8003.2 7
182.0976 4869.6 4
184.0766 6523.6 6
189.1283 11068.6 11
191.0591 3646.5 3
194.0975 4249.5 4
196.0767 31561 31
205.1233 2664.8 2
207.139 27474.6 27
210.1291 3449.7 3
215.1443 11106.9 11
217.16 3570.4 3
222.0922 4335.5 4
223.1703 3369.4 3
224.1088 3565.8 3
224.1449 3680.2 3
226.16 18056.1 18
231.1391 25407.4 25
233.1547 522279 520
235.1703 323843.1 322
236.108 2576.2 2
236.1447 2271.2 2
238.1237 6494 6
245.1546 3801 3
249.1499 21197.7 21
250.1246 2674.9 2
250.1605 2487.9 2
252.1396 2984.9 2
254.155 8207.2 8
257.1545 4310.3 4
264.1394 20451.9 20
264.1763 4928.9 4
266.1191 3301.7 3
266.155 51915 51
267.1602 30773.2 30
268.1705 78319.1 78
273.1867 4908.9 4
276.1387 2547.3 2
278.155 25077.6 25
279.1613 3583.6 3
280.1344 6607.4 6
280.1707 118939.2 118
282.1863 212804.9 212
283.1569 4785.8 4
284.1657 19762.4 19
294.1499 116854 116
296.1657 18535.3 18
298.1826 4985.9 4
300.1969 38598.2 38
308.1673 3371.3 3
310.1814 63145.9 62
312.1601 8407.6 8
328.1918 73447.9 73
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