ACCESSION: MSBNK-LCSB-LU072052
RECORD_TITLE: Trilostane; LC-ESI-QFT; MS2; CE: 30; 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 4411
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4410
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 14532482.09375
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$SPLASH: splash10-004i-1009000000-6b84a12024502383d005
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0033 C4HO- 1 65.0033 0.25
  92.0142 C5H2NO- 1 92.0142 0.13
  207.1392 C13H19O2- 1 207.1391 0.66
  233.1547 C15H21O2- 1 233.1547 -0.02
  235.1704 C15H23O2- 1 235.1704 0.13
  249.1494 C15H21O3- 2 249.1496 -0.77
  266.1552 C18H20NO- 1 266.155 0.73
  267.1598 C18H21NO- 1 267.1629 -11.55
  268.1707 C18H22NO- 1 268.1707 0.17
  280.1707 C19H22NO- 1 280.1707 0.04
  282.1864 C19H24NO- 1 282.1863 0.27
  284.2023 C19H26NO- 1 284.202 0.94
  287.1653 C18H23O3- 1 287.1653 0.21
  294.1498 C19H20NO2- 1 294.15 -0.44
  300.1966 C19H26NO2- 1 300.1969 -0.88
  310.1813 C20H24NO2- 1 310.1813 0.31
  328.1918 C20H26NO3- 1 328.1918 -0.18
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  65.0033 75842.2 10
  92.0142 1367985.8 180
  207.1392 9593.4 1
  233.1547 28093.8 3
  235.1704 220528.2 29
  249.1494 14146.2 1
  266.1552 50919.7 6
  267.1598 16379.8 2
  268.1707 17503.3 2
  280.1707 124806.6 16
  282.1864 239165.7 31
  284.2023 10251.6 1
  287.1653 8382.7 1
  294.1498 12686.1 1
  300.1966 51427.2 6
  310.1813 108273.8 14
  328.1918 7551364.5 999
//