ACCESSION: MSBNK-BAFG-CSL2311107416
RECORD_TITLE: Ethisterone; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0a4j-7900000000-65aa166d8c5b190d8452
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  43.0257 1.7 18
  55.0234 1.9 20
  55.0601 1.1 11
  65.0436 1.6 16
  67.0581 5.4 57
  69.0725 4.3 45
  77.0412 9.5 100
  79.0571 25.8 273
  81.0726 17.5 185
  83.051 4.3 45
  91.0559 15.5 164
  93.0707 5.6 59
  95.0868 4.9 51
  97.0665 83.7 886
  103.0541 1 10
  105.0693 10 105
  107.0495 1.2 12
  107.0855 2.6 27
  109.0657 94.3 999
  115.0536 3.9 41
  116.0613 1.6 16
  117.0691 4.9 51
  119.0858 5.7 60
  121.0652 1.8 19
  121.1018 1.5 15
  123.0796 11 116
  127.053 1.3 13
  128.062 6 63
  129.0693 6.7 70
  130.0759 2.3 24
  131.086 5.3 56
  133.1012 1.5 15
  141.0692 4.1 43
  142.0772 3.4 36
  143.0847 4.9 51
  145.1 3.2 33
  153.0705 1.3 13
  154.0783 1.2 12
  155.0849 3.5 37
  156.0917 2.1 22
  157.0999 2.6 27
  159.1161 1.3 13
  165.0683 1.6 16
  166.0775 0.9 9
  167.0853 2 21
  168.0922 1.3 13
  169.0997 2.7 28
  171.1177 2.1 22
  179.0852 1.2 12
  181.0992 1.6 16
  183.1161 1 10
  185.1323 1.5 15
  193.0974 1.3 13
  195.1166 1.5 15
  207.1153 1.1 11
//