ACCESSION: MSBNK-BAFG-CSL2311107429
RECORD_TITLE: Ethisterone; LC-ESI-QTOF; MS2; 100 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Ethisterone
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C₂₁H₂₈O₂
CH$EXACT_MASS: 312.2089
CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@@]4(O)C#C
CH$IUPAC: InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
CH$LINK: CAS 434-03-7
CH$LINK: INCHIKEY CHNXZKVNWQUJIB-CEGNMAFCSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.662 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 313.2162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-004i-9500000000-47453e7fec911482bafd
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  43.0248 1.9 89
  53.044 2.5 118
  55.0238 1.9 89
  55.057 1.3 61
  65.0433 4.7 222
  66.0507 0.5 23
  67.0583 2.5 118
  69.0731 0.5 23
  77.0413 21.1 999
  77.0699 0.9 42
  79.0565 12.6 596
  81.0367 0.6 28
  81.0712 4.2 198
  82.0446 0.5 23
  83.0507 0.9 42
  89.0441 1.1 52
  91.0551 10.9 516
  91.0806 0.7 33
  93.0716 0.9 42
  94.0411 1 47
  95.0539 0.4 18
  95.0869 0.5 23
  97.065 6.1 288
  102.0451 1.1 52
  103.0536 1.6 75
  105.0682 1.4 66
  107.048 0.9 42
  109.0643 4.5 213
  115.0538 10 473
  116.0617 0.6 28
  126.0468 0.7 33
  127.0532 2.9 137
  128.0617 7 331
  129.0673 1.8 85
  141.0682 3 142
  142.0779 0.8 37
  151.0541 0.6 28
  152.0621 1.7 80
  153.0688 1.1 52
  155.0861 0.4 18
  164.0607 0.4 18
  165.0695 1.5 71
  178.0829 0.5 23
  189.0675 1 47
  191.0849 0.4 18
//