ACCESSION: MSBNK-BAFG-CSL2311107848
RECORD_TITLE: 17alpha-Hydroxyprogesterone; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-004i-9300000000-c8ea0f425e72f8c2d6a0
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  43.0264 6.7 323
  43.0443 1.1 53
  51.0282 6.7 323
  53.0433 2 96
  55.0228 1.6 77
  55.0587 1 48
  57.0386 0.5 24
  65.0421 7.7 371
  66.0512 0.8 38
  67.057 1.3 62
  77.041 20.7 999
  77.0735 0.6 28
  78.0487 1.4 67
  79.0564 6.1 294
  81.071 0.7 33
  82.0441 0.5 24
  89.0404 2 96
  91.0555 8 386
  94.0412 0.6 28
  97.0656 1.4 67
  102.0461 1.5 72
  103.0544 1.5 72
  107.0495 1.1 53
  109.0646 0.7 33
  115.0536 8.8 424
  117.0682 0.5 24
  126.0463 0.7 33
  127.0548 2.5 120
  128.0621 4.8 231
  129.0724 0.4 19
  141.0688 1.1 53
  151.0524 1 48
  152.0615 2.3 111
  153.0708 0.5 24
  163.0525 0.6 28
  164.0599 0.7 33
  165.0694 1.6 77
  178.0809 0.5 24
//