ACCESSION: MSBNK-BAFG-CSL2311107847
RECORD_TITLE: 17alpha-Hydroxyprogesterone; LC-ESI-QTOF; MS2; 120 V
DATE: 2023.11.10
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$NAME: 17alpha-Hydroxyprogesterone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₁H₃₀O₃
CH$EXACT_MASS: 330.2195
CH$SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
CH$IUPAC: InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
CH$LINK: CAS 68-96-2
CH$LINK: INCHIKEY DBPWSSGDRRHUNT-CEGNMAFCSA-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 11.808 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$SPLASH: splash10-004i-9400000000-7f23b789821f78d60e57
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  43.0263 9 296
  43.0463 0.9 29
  53.044 2.2 72
  55.0225 2.2 72
  57.0391 0.8 26
  65.0426 8.1 267
  66.0529 0.9 29
  67.0573 3.3 108
  69.038 0.6 19
  69.0719 0.5 16
  77.0416 30.3 999
  78.0487 1.4 46
  79.0568 11.5 379
  81.0372 0.7 23
  81.0719 2.2 72
  82.0435 0.8 26
  83.0505 0.7 23
  89.0408 1.5 49
  91.056 13.2 435
  93.0736 1 32
  94.0421 1 32
  97.0663 4.8 158
  102.0476 1.2 39
  103.0559 2 65
  105.0692 1.7 56
  107.0493 1.1 36
  108.056 0.6 19
  109.0664 2.7 89
  115.055 11.7 385
  117.0705 1.3 42
  126.0457 0.6 19
  127.0547 3.4 112
  128.0622 8.7 286
  129.068 1.4 46
  139.0537 0.7 23
  141.0695 2.6 85
  151.0536 0.8 26
  152.0615 3.6 118
  153.0701 1.4 46
  164.0619 0.5 16
  165.0698 3.8 125
  178.0772 0.9 29
//