ACCESSION: MSBNK-BAFG-CSL2311107414
RECORD_TITLE: Ethisterone; LC-ESI-QTOF; MS2; 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$SPLASH: splash10-052b-5920000000-563e7ca94e67e69f4cba
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  79.0565 1.4 17
  81.0713 1.8 22
  83.0515 3.9 48
  91.0554 1.1 13
  93.0716 1 12
  95.0862 2.3 28
  97.0666 80.1 999
  105.0695 2 24
  107.0859 2.2 27
  109.0657 55.4 690
  109.1008 1.2 14
  117.0729 1.2 14
  119.0859 4.1 51
  121.0652 1.1 13
  121.1006 1 12
  123.0797 5.9 73
  129.0685 0.9 11
  131.0838 3.8 47
  133.101 2.3 28
  135.0805 1 12
  135.1172 1.4 17
  143.0849 3.3 41
  145.1018 7 87
  147.117 2.5 31
  149.0959 1.6 19
  157.1008 4.3 53
  159.1166 2.6 32
  161.0954 1.2 14
  161.1313 1.3 16
  163.1115 1.5 18
  169.101 3.2 39
  171.1174 6.1 76
  173.1333 2.3 28
  177.1274 1.8 22
  181.102 1.5 18
  183.1152 2.5 31
  185.1329 5.9 73
  187.1484 5.7 71
  189.1282 1.4 17
  195.1174 1.9 23
  197.1314 2.3 28
  199.1484 9.3 115
  207.1143 0.9 11
  209.1321 2.4 29
  211.1478 5 62
  213.1631 6.6 82
  221.1331 2.5 31
  225.162 3.3 41
  227.142 0.9 11
  227.1796 4.2 52
  235.1508 2.8 34
  237.1644 5.4 67
  243.1738 2.9 36
  245.1902 9.7 120
  249.1674 2.1 26
//