ACCESSION: MSBNK-BAFG-CSL2311107858
RECORD_TITLE: 17alpha-Hydroxyprogesterone; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-004i-9400000000-70916285a83f5a5168b8
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  43.0257 10.2 369
  55.0237 2 72
  55.0589 1.5 54
  65.0421 9.1 329
  66.0513 1.2 43
  67.0574 2.9 104
  69.0369 0.4 14
  77.0409 27.6 999
  78.0476 1.8 65
  79.0567 9.2 333
  81.036 0.7 25
  81.0712 1.3 47
  83.0486 0.4 14
  89.0401 1.7 61
  91.0549 11.7 423
  93.0719 0.5 18
  94.0401 0.4 14
  94.0478 0.7 25
  97.0653 3.3 119
  102.0457 2 72
  103.0544 1.4 50
  104.0603 0.4 14
  105.0684 0.8 28
  107.0492 1.2 43
  109.0632 1.5 54
  115.0535 10.7 387
  116.0619 0.5 18
  117.0712 0.6 21
  126.0441 0.8 28
  127.0546 3.4 123
  128.0606 6.7 242
  129.0715 0.9 32
  139.0541 0.7 25
  141.0684 2 72
  151.0555 1.2 43
  152.0604 3.4 123
  153.067 0.6 21
  164.0601 0.9 32
  165.0681 2.2 79
  166.0813 0.5 18
  178.0769 0.8 28
//