ACCESSION: MSBNK-BAFG-CSL2311107418
RECORD_TITLE: Ethisterone; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0a6s-9700000000-01374d5138bfbe7d3879
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  43.0247 2.7 48
  53.0446 2 35
  55.0223 1.7 30
  55.031 0.6 10
  55.0589 1.3 23
  65.0432 2.6 46
  67.0582 7.2 128
  69.0365 0.7 12
  69.0733 3.6 64
  77.0414 15.3 272
  79.0573 31.6 562
  81.0369 1 17
  81.0722 19.9 354
  82.0425 0.6 10
  83.0502 3.8 67
  91.0563 20.8 370
  93.0721 4.5 80
  94.0423 0.9 16
  95.0528 0.8 14
  95.0859 4.1 73
  97.0665 56.1 999
  103.055 2.2 39
  105.0697 10.5 186
  107.049 1.4 24
  107.0842 1.2 21
  108.0579 1.3 23
  109.0658 51.3 913
  115.0545 6.4 113
  116.0623 2.2 39
  117.0694 4.4 78
  119.0855 3.5 62
  121.065 1.2 21
  121.1035 0.9 16
  123.0805 6.7 119
  127.0546 2.6 46
  128.0612 10 178
  129.0702 6.1 108
  130.0766 2.3 40
  131.0846 2.5 44
  133.1003 0.7 12
  141.0694 5.8 103
  142.0772 3.9 69
  143.0843 3 53
  145.1024 1.6 28
  152.0619 0.7 12
  153.0704 2.3 40
  154.0778 1.8 32
  155.0846 2.8 49
  156.0949 1.4 24
  157.0999 1.1 19
  165.0688 1.9 33
  167.0823 1.3 23
  168.0916 0.6 10
  169.0993 1.4 24
  178.0776 1.5 26
  179.0842 1.3 23
  181.1005 0.7 12
  191.0889 1 17
//