ACCESSION: MSBNK-BAFG-CSL2311094487
RECORD_TITLE: 11alpha-Hydroxyprogesterone; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-00ou-9400000000-b6a363cc771d8ee35ebe
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  43.0273 9.1 554
  51.0289 6.6 402
  53.0435 0.7 42
  55.0244 0.5 30
  55.0602 0.6 36
  65.0429 6.3 383
  66.0493 0.5 30
  67.0557 0.5 30
  74.0175 0.6 36
  75.0258 0.5 30
  77.0412 16.4 999
  78.0496 1.6 97
  79.0557 1.7 103
  81.0709 0.4 24
  89.0399 2.1 127
  91.0554 6.8 414
  102.0459 1.8 109
  103.0544 1.1 67
  115.0531 9.7 590
  126.0453 1.2 73
  127.0533 2.6 158
  128.0622 4.7 286
  139.052 0.5 30
  141.0675 0.6 36
  150.0511 0.6 36
  151.0516 0.5 30
  152.0636 1.8 109
  163.0561 0.9 54
  164.0629 0.7 42
  165.0666 0.7 42
//