ACCESSION: MSBNK-BAFG-CSL2311094486
RECORD_TITLE: 11alpha-Hydroxyprogesterone; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-00ou-9600000000-711e4e83adf04a746f0f
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  43.0266 11.5 428
  51.0278 2.6 96
  55.0212 1.3 48
  55.0587 1.8 67
  65.043 7.5 279
  67.0571 3.4 126
  69.0387 0.4 14
  71.0527 0.4 14
  77.0417 26.8 999
  78.0485 1.5 55
  79.0566 7.8 290
  81.071 0.8 29
  83.0498 1.4 52
  83.0659 0.4 14
  89.04 0.6 22
  91.0556 17.8 663
  91.0826 0.6 22
  93.0709 0.9 33
  94.04 0.8 29
  95.0857 0.6 22
  97.0655 1.2 44
  102.0469 1.6 59
  103.0555 3.3 123
  104.0617 0.4 14
  105.0712 2.9 108
  107.0484 1.2 44
  115.0538 13.7 510
  116.0629 1.1 41
  117.0692 1.3 48
  121.0634 0.9 33
  126.0464 0.7 26
  127.0546 3.7 137
  128.0622 9.4 350
  129.068 2.1 78
  131.0481 0.7 26
  131.0811 0.6 22
  139.0511 0.5 18
  141.0694 3.4 126
  151.053 0.5 18
  152.0609 2.8 104
  153.0681 2.3 85
  155.085 0.7 26
  165.0687 3.5 130
  166.0783 0.5 18
  176.065 0.7 26
  178.0751 1.2 44
  179.0878 0.6 22
  189.0714 0.8 29
  191.0866 0.5 18
//