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MassBank Record: BML01718

11-alpha-Acetoxyprogesterone; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML01718
RECORD_TITLE: 11-alpha-Acetoxyprogesterone; LC-ESI-QTOF; MS2; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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$FOCUSED_ION: BASE_PEAK 295
MS$FOCUSED_ION: PRECURSOR_M/Z 373.2374
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03dj-0982000000-d16e52bf64c04bc55cf2
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  121.0635 61 692
  133.0987 49 556
  145.1055 23 261
  155.0831 28 318
  157.0954 27 307
  159.1117 33 375
  161.1334 20 227
  171.1165 26 295
  173.1277 25 284
  175.1049 34 386
  177.1306 27 307
  197.1287 24 272
  211.1431 46 522
  213.1603 24 272
  235.1432 21 238
  239.1426 22 250
  253.1954 56 636
  269.1846 21 238
  277.1922 29 329
  277.2129 20 227
  285.1851 25 284
  295.2032 88 999
  313.2117 88 999
//

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