ACCESSION: MSBNK-BAFG-CSL2311107419
RECORD_TITLE: Ethisterone; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-056s-9600000000-4e3a757f52534bda9924
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  43.0257 4 117
  53.044 1.4 41
  55.0218 2.3 67
  55.0588 1.9 55
  57.0376 0.4 11
  65.0426 4.7 138
  66.0517 0.8 23
  67.0206 0.4 11
  67.058 5 147
  69.0372 0.8 23
  69.0722 4 117
  77.0412 19.3 568
  77.0666 0.8 23
  78.0513 0.7 20
  79.0565 28.7 845
  81.0355 0.9 26
  81.0716 13.5 397
  83.0513 2.3 67
  91.0556 20 589
  91.0802 1 29
  93.0702 2.5 73
  94.0426 2.1 61
  95.0492 0.7 20
  95.0854 2.2 64
  97.0654 33.9 999
  103.0543 1.8 53
  104.0645 0.9 26
  105.0697 6.8 200
  107.0494 1.4 41
  107.0853 0.7 20
  108.0597 0.7 20
  109.0651 27.7 816
  115.0535 8.3 244
  116.0619 1.7 50
  117.0693 2.4 70
  119.0848 1.8 53
  121.0624 0.6 17
  123.0791 3 88
  127.0532 2.2 64
  127.068 0.4 11
  128.0616 10.1 297
  129.0694 5.6 165
  130.0767 1 29
  131.087 0.9 26
  133.1014 0.6 17
  139.054 0.4 11
  141.0692 6.4 188
  142.0763 2.4 70
  143.0839 1.7 50
  152.0619 0.8 23
  153.0691 2.1 61
  154.0753 0.9 26
  155.0847 1.5 44
  156.0946 0.5 14
  165.0707 2.1 61
  166.0781 0.8 23
  167.0859 1.3 38
  178.0768 1.3 38
  179.0849 0.6 17
  190.0771 0.5 14
  191.0827 1 29
//