ACCESSION: MSBNK-BAFG-CSL2311094490
RECORD_TITLE: 11alpha-Hydroxyprogesterone; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-00ou-9600000000-3ab5dc3fd5b6130009a3
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  43.0265 8.8 439
  43.0516 1.2 59
  53.0446 0.8 39
  55.0604 1.3 64
  65.0426 6.6 329
  66.0489 0.5 24
  67.0563 1.1 54
  71.0502 0.5 24
  77.0413 20 999
  77.0686 1.1 54
  78.0477 1.1 54
  79.056 4.3 214
  81.0349 0.5 24
  81.0743 0.5 24
  83.049 0.4 19
  89.041 2 99
  91.0548 11.2 559
  91.0833 0.8 39
  94.0396 0.6 29
  97.0645 0.7 34
  102.0456 2.1 104
  103.0534 2 99
  104.0617 0.4 19
  105.0694 1.1 54
  107.0487 1.2 59
  115.0532 12.7 634
  117.0707 0.5 24
  126.045 0.6 29
  127.0538 3.2 159
  128.0604 6.9 344
  129.0677 0.7 34
  131.0489 0.6 29
  139.0519 0.7 34
  141.0708 1.3 64
  151.0525 1.2 59
  152.0601 3.4 169
  153.0719 0.6 29
  164.0611 0.7 34
  165.0684 2.9 144
  178.0762 0.8 39
  189.0705 0.4 19
//