MassBank Record: MSBNK-Washington_State_Univ-BML01709
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
//