ACCESSION: MSBNK-BAFG-CSL2311094488
RECORD_TITLE: 11alpha-Hydroxyprogesterone; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-00ou-9600000000-cf48f78316945a0cef4a
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  43.0264 9.9 420
  53.0437 1.9 80
  55.0228 0.9 38
  65.0434 7.9 335
  67.0592 1.6 68
  71.0517 0.5 21
  77.0413 23.5 999
  78.049 1.6 68
  79.0557 5.2 221
  81.0738 0.5 21
  83.0506 1.2 51
  89.0398 1.1 46
  91.0559 14.8 629
  91.0912 0.5 21
  93.0705 0.5 21
  94.0439 0.7 29
  95.087 0.4 17
  97.064 0.8 34
  102.0485 1.6 68
  103.0535 2.4 102
  105.0696 1.7 72
  107.05 1.1 46
  108.0586 0.4 17
  115.054 14.3 607
  116.0612 0.7 29
  117.0694 1.3 55
  119.0866 0.4 17
  126.0449 0.9 38
  127.0539 3.3 140
  128.0618 9.4 399
  129.0689 1.9 80
  131.0502 0.7 29
  139.0524 0.4 17
  141.0694 2.8 119
  147.0816 0.5 21
  151.0558 0.9 38
  152.0614 3.4 144
  153.0691 1.6 68
  164.0616 0.6 25
  165.0708 4.3 182
  178.0797 0.9 38
  189.0668 0.6 25
//