MassBank Record: MSBNK-BAFG-CSL2311094482
ACCESSION: MSBNK-BAFG-CSL2311094482
RECORD_TITLE: 11alpha-Hydroxyprogesterone; LC-ESI-QTOF; MS2; 140 V
DATE: 2023.11.09
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$NAME: 11alpha-Hydroxyprogesterone
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C21H30O3
CH$EXACT_MASS: 330.2195
CH$SMILES: CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C
CH$IUPAC: InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16?,17-,18+,19+,20-,21+/m0/s1
CH$LINK: CAS
80-75-1
CH$LINK: INCHIKEY
BFZHCUBIASXHPK-ODYOLWGQSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 10.293 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 331.2268
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: splash10-00ou-9500000000-c516987f3266be16ca73
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
43.027 8.5 485
43.0532 0.5 28
55.0588 0.8 45
65.0423 7.6 433
67.0599 1 57
74.0189 0.5 28
75.0256 0.5 28
77.042 17.5 999
77.065 1 57
78.0489 1.8 102
79.0574 2.8 159
89.0402 2.2 125
91.056 8.7 496
94.0406 0.5 28
102.0459 2 114
103.054 1.3 74
105.0667 0.5 28
107.051 0.7 39
115.0547 9.3 530
116.0615 0.5 28
117.0692 0.6 34
126.052 0.8 45
127.0543 3.4 194
128.0612 6.3 359
139.0533 0.7 39
141.0703 1.1 62
150.0493 0.4 22
151.0542 1.1 62
152.0624 2.1 119
153.0674 0.5 28
163.0519 0.7 39
164.0659 0.5 28
165.0678 1.4 79
176.0627 0.7 39
178.0783 0.5 28
189.0692 0.5 28
//