ACCESSION: MSBNK-BAFG-CSL2311107417
RECORD_TITLE: Ethisterone; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-004i-9500000000-b0560d243d0ca0c8c621
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  43.0251 2.6 100
  43.0442 0.5 19
  53.0449 2.8 108
  55.0233 2.2 85
  55.034 0.6 23
  55.0598 1.9 73
  57.0388 0.6 23
  65.0426 5.5 212
  66.0506 0.6 23
  67.0246 0.6 23
  67.0586 5 193
  69.0365 0.9 34
  69.073 2.2 85
  77.0419 23.5 909
  77.078 0.5 19
  78.0483 0.4 15
  79.0567 25.8 999
  81.0356 1.3 50
  81.0719 9.4 363
  82.0441 0.6 23
  83.051 1.8 69
  89.0391 0.6 23
  91.0558 20.7 801
  93.0706 1.8 69
  94.0434 1.4 54
  95.051 0.6 23
  95.0856 1.4 54
  97.0657 21.1 817
  102.0477 0.7 27
  103.0547 1.6 61
  104.0623 0.7 27
  105.0693 4.5 174
  107.0488 1.6 61
  108.0556 1.4 54
  109.0645 17.2 666
  109.1027 0.4 15
  115.0545 11.8 456
  115.0857 0.6 23
  116.0628 1.5 58
  117.0665 1 38
  119.0854 1.1 42
  121.0702 0.5 19
  123.0788 1.8 69
  127.055 2.5 96
  128.0619 10.6 410
  129.0699 3.7 143
  130.0798 0.7 27
  131.0865 0.7 27
  141.0696 5.7 220
  142.0788 1.4 54
  143.087 0.6 23
  152.0616 1.5 58
  153.0697 2.6 100
  154.0767 0.6 23
  155.0845 1.6 61
  165.0698 2.7 104
  166.0763 1 38
  167.0867 0.7 27
  178.0806 1.7 65
  179.0856 0.8 30
  189.07 0.5 19
  190.0761 0.4 15
  191.0813 0.7 27
//