ACCESSION: MSBNK-BAFG-CSL2311094483
RECORD_TITLE: 11alpha-Hydroxyprogesterone; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-004l-9700000000-b342dbf64f935ce1f702
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  43.027 10.9 435
  43.053 0.8 31
  53.0428 0.4 15
  55.0238 1.2 47
  55.0592 2.4 95
  65.042 5.7 227
  66.0524 0.6 23
  67.057 3 119
  69.0359 0.5 19
  71.0511 0.7 27
  77.0416 25 999
  78.0499 1 39
  79.0566 9.4 375
  81.0733 1.5 59
  83.0514 1.7 67
  89.0401 0.6 23
  91.0557 19.9 795
  91.0957 0.4 15
  93.0713 1.7 67
  94.0419 1.1 43
  95.0501 0.4 15
  95.0883 0.8 31
  97.0653 2 79
  102.047 0.9 35
  103.0536 3.5 139
  104.0617 0.6 23
  105.0691 6.2 247
  107.0494 1.2 47
  109.0661 0.7 27
  115.0541 12.5 499
  116.0634 1.5 59
  117.0687 2.1 83
  119.0844 1.3 51
  121.0641 2 79
  123.0777 0.8 31
  127.0542 4 159
  128.0617 11.2 447
  129.0699 3.8 151
  131.0462 1.1 43
  131.0874 0.6 23
  141.0686 5.9 235
  142.0787 0.9 35
  142.0917 0.5 19
  143.0831 0.4 15
  147.0796 0.9 35
  151.0533 0.6 23
  152.062 2.9 115
  153.0696 2.5 99
  154.077 0.8 31
  155.0842 0.9 35
  164.061 0.4 15
  165.069 3 119
  166.0799 0.6 23
  167.0847 0.5 19
  178.0796 1.7 67
  179.0871 0.6 23
  189.0691 0.7 27
  191.0823 0.5 19
//