ACCESSION: MSBNK-Washington_State_Univ-BML01709
RECORD_TITLE: 11-alpha-Acetoxyprogesterone; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.306

CH$NAME: 11-alpha-Acetoxyprogesterone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₃₂O₄
CH$EXACT_MASS: 372.23006
CH$SMILES: CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)OC(=O)C)C
CH$IUPAC: InChI=1S/C23H32O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(26)9-10-22(15,3)21(17)20(27-14(2)25)12-23(18,19)4/h11,17-21H,5-10,12H2,1-4H3
CH$LINK: CAS 2268-98-6
CH$LINK: CHEMSPIDER 217053
CH$LINK: PUBCHEM CID:519975
CH$LINK: INCHIKEY IWRPVTXREVYBHT-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.619
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 313
MS$FOCUSED_ION: PRECURSOR_M/Z 373.2374
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03dj-0197000000-07a181b8a51d49e7912e
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  109.0661 28 52
  147.0785 30 56
  159.1195 20 37
  161.0931 22 41
  171.1147 30 56
  173.0977 21 39
  173.1326 33 62
  213.1261 23 43
  217.1547 28 52
  221.1334 31 58
  229.1601 28 52
  231.1807 21 39
  239.1426 41 77
  253.1922 86 161
  267.1803 32 60
  269.1908 30 56
  271.2021 59 110
  277.1887 62 116
  285.1812 23 43
  295.2039 386 721
  313.2148 535 999
  313.2612 30 56
  373.237 118 220
//