ACCESSION: MSBNK-BAFG-CSL2311107428
RECORD_TITLE: Ethisterone; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0a4j-6900000000-7ad675dfd6c6f288f2e2
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  67.0585 4.2 30
  69.0736 2.7 19
  77.0412 4.1 29
  79.0572 15.5 111
  81.0722 13.3 95
  83.0515 6.2 44
  91.0561 10.6 76
  93.0709 5 35
  95.0861 4.5 32
  97.0668 125.1 900
  105.0704 9.4 67
  107.0854 4.1 29
  109.066 138.8 999
  115.054 2.2 15
  117.0692 4.7 33
  119.086 7.2 51
  121.065 2.3 16
  121.1 1.9 13
  123.0807 14.7 105
  128.0619 3.4 24
  129.0703 5.6 40
  130.078 1.5 10
  131.0856 6.7 48
  133.1005 4.1 29
  141.0686 3.2 23
  142.0789 2.8 20
  143.0852 8.4 60
  145.1011 7.6 54
  147.1175 1.7 12
  149.0966 1.7 12
  155.0849 3.5 25
  156.0936 1.7 12
  157.1005 6.1 43
  159.1176 3.6 25
  167.0858 1.6 11
  169.1006 3.9 28
  171.116 6 43
  173.1328 1.7 12
  181.1 1.9 13
  183.1168 2.8 20
  185.1333 3.9 28
  187.1468 1.5 10
  195.1159 1.9 13
  199.1492 1.8 12
  227.1787 2.3 16
//