ACCESSION: MSBNK-LCSB-LU072053
RECORD_TITLE: Trilostane; LC-ESI-QFT; MS2; CE: 45; 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 4405
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4404
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 12318783.13281
MS$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$SPLASH: splash10-002f-9175000000-356e9f424ff8b79cbf23
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0347 C3H5O- 1 57.0346 2.42
65.0033 C4HO- 1 65.0033 0.13
65.9985 C3NO- 1 65.9985 -0.06
71.0503 C4H7O- 1 71.0502 0.72
73.0294 C3H5O2- 1 73.0295 -1.99
80.0507 C5H6N- 1 80.0506 1.52
82.0299 C4H4NO- 1 82.0298 0.73
83.0503 C5H7O- 1 83.0502 0.58
92.0142 C5H2NO- 1 92.0142 -0.12
94.0297 C5H4NO- 1 94.0298 -1.03
109.0658 C7H9O- 1 109.0659 -0.58
118.0661 C8H8N- 1 118.0662 -0.79
119.0376 C7H5NO- 1 119.0377 -0.42
120.0455 C7H6NO- 1 120.0455 -0.07
121.0662 C8H9O- 1 121.0659 2.97
123.0816 C8H11O- 1 123.0815 0.19
130.0662 C9H8N- 1 130.0662 0.03
131.038 C8H5NO- 1 131.0377 2.91
135.0817 C9H11O- 1 135.0815 0.99
143.074 C10H9N- 1 143.074 -0.34
144.0821 C10H10N- 1 144.0819 1.7
145.0533 C9H7NO- 1 145.0533 0.19
146.0249 C8H4NO2- 1 146.0248 0.89
146.0612 C9H8NO- 1 146.0611 0.41
148.0403 C8H6NO2- 1 148.0404 -0.73
149.0973 C10H13O- 1 149.0972 0.75
156.082 C11H10N- 1 156.0819 0.89
158.0612 C10H8NO- 1 158.0611 0.1
159.0327 C9H5NO2- 1 159.0326 0.94
159.0693 C10H9NO- 1 159.069 1.94
170.0607 C11H8NO- 1 170.0611 -2.31
175.113 C12H15O- 1 175.1128 1.06
176.0351 C9H6NO3- 1 176.0353 -1.42
177.0433 C9H7NO3- 1 177.0431 0.94
177.1285 C12H17O- 1 177.1285 -0.04
182.0611 C12H8NO- 1 182.0611 0.06
189.128 C13H17O- 1 189.1285 -2.58
191.059 C10H9NO3- 1 191.0588 1.1
196.0766 C13H10NO- 1 196.0768 -0.82
205.123 C13H17O2- 1 205.1234 -1.89
207.139 C13H19O2- 1 207.1391 -0.23
215.1443 C15H19O- 1 215.1441 0.97
223.1708 C14H23O2- 1 223.1704 1.95
226.1606 C16H20N- 2 226.1601 2.08
231.1392 C15H19O2- 1 231.1391 0.56
233.1547 C15H21O2- 1 233.1547 -0.08
235.1703 C15H23O2- 1 235.1704 -0.06
238.1244 C16H16NO- 1 238.1237 2.81
245.1543 C16H21O2- 1 245.1547 -1.66
248.1437 C18H18N- 2 248.1445 -3.04
249.1495 C15H21O3- 2 249.1496 -0.28
252.1404 C17H18NO- 1 252.1394 3.98
254.1544 C17H20NO- 1 254.155 -2.34
257.1544 C17H21O2- 1 257.1547 -1.26
264.1395 C18H18NO- 1 264.1394 0.25
264.1759 C19H22N- 2 264.1758 0.57
266.155 C18H20NO- 1 266.155 -0.08
267.1602 C18H21NO- 1 267.1629 -10.06
268.1707 C18H22NO- 1 268.1707 -0.06
273.1864 C18H25O2- 1 273.186 1.63
278.1552 C19H20NO- 1 278.155 0.68
279.1604 C19H21NO- 1 279.1629 -8.77
280.1707 C19H22NO- 1 280.1707 -0.07
282.1863 C19H24NO- 1 282.1863 -0.05
284.1655 C18H22NO2- 1 284.1656 -0.32
284.2015 C19H26NO- 1 284.202 -1.64
287.1654 C18H23O3- 1 287.1653 0.42
294.1499 C19H20NO2- 1 294.15 -0.13
296.1658 C19H22NO2- 1 296.1656 0.72
298.1813 C19H24NO2- 1 298.1813 0.32
300.1969 C19H26NO2- 1 300.1969 -0.17
308.1658 C20H22NO2- 1 308.1656 0.59
310.1813 C20H24NO2- 1 310.1813 0.11
312.1607 C19H22NO3- 1 312.1605 0.55
326.1764 C20H24NO3- 1 326.1762 0.83
328.1918 C20H26NO3- 1 328.1918 -0.18
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
57.0347 4658.2 1
65.0033 374514.7 151
65.9985 6742.7 2
71.0503 5356.1 2
73.0294 3313.7 1
80.0507 7497.3 3
82.0299 5083.2 2
83.0503 5705.9 2
92.0142 2474942 999
94.0297 4475 1
109.0658 21396.9 8
118.0661 9781.2 3
119.0376 56624.8 22
120.0455 7599.2 3
121.0662 2862.5 1
123.0816 65722.8 26
130.0662 7073.8 2
131.038 3370.2 1
135.0817 3745.5 1
143.074 7655.1 3
144.0821 7966.8 3
145.0533 15236.6 6
146.0249 28464.3 11
146.0612 27382.8 11
148.0403 17901.1 7
149.0973 3480 1
156.082 3759.1 1
158.0612 5708.3 2
159.0327 4982.4 2
159.0693 3718.9 1
170.0607 5469.3 2
175.113 8036 3
176.0351 6099.5 2
177.0433 3797.4 1
177.1285 40155 16
182.0611 2810.7 1
189.128 3168.5 1
191.059 3046.6 1
196.0766 16181.3 6
205.123 3181.3 1
207.139 49941 20
215.1443 4247.9 1
223.1708 6071.3 2
226.1606 14003.5 5
231.1392 10814.4 4
233.1547 345425.5 139
235.1703 761566.6 307
238.1244 4398.4 1
245.1543 7262.8 2
248.1437 4402.3 1
249.1495 51956.7 20
252.1404 2649.2 1
254.1544 11506.2 4
257.1544 6450.4 2
264.1395 30745.6 12
264.1759 9478.8 3
266.155 118129.2 47
267.1602 63543.6 25
268.1707 80787 32
273.1864 9530.7 3
278.1552 18205 7
279.1604 10153.5 4
280.1707 296973.8 119
282.1863 491881 198
284.1655 33652.4 13
284.2015 4861.4 1
287.1654 8295.7 3
294.1499 82909.1 33
296.1658 14337.8 5
298.1813 6198.6 2
300.1969 86190.5 34
308.1658 5495.9 2
310.1813 210487.3 84
312.1607 5591.8 2
326.1764 4477.4 1
328.1918 1533323.5 618
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