ACCESSION: MSBNK-BAFG-CSL2311107857
RECORD_TITLE: 17alpha-Hydroxyprogesterone; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-004i-9500000000-9ec19a1e12835d6351bf
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  43.0274 8.2 255
  43.0444 1.9 59
  53.0438 3.5 108
  55.0226 3.4 105
  55.0591 1.9 59
  57.0404 0.9 28
  65.0424 6.4 199
  66.0511 0.8 24
  67.0571 4.8 149
  69.0364 0.7 21
  69.0729 1.7 52
  77.0412 32.1 999
  78.0478 0.8 24
  79.0565 21.4 666
  81.0363 1.1 34
  81.0721 6.3 196
  82.0432 0.6 18
  83.0513 1.2 37
  91.0555 19 591
  93.0706 1.7 52
  94.043 1.1 34
  95.0488 0.8 24
  95.0868 1.1 34
  97.0653 13.2 410
  102.0457 0.7 21
  103.0534 2.4 74
  104.0625 0.6 18
  105.0699 3.8 118
  107.0481 1.9 59
  108.0569 0.6 18
  109.0642 8.8 273
  109.0939 0.4 12
  115.054 11.4 354
  116.0612 0.9 28
  117.0686 2.2 68
  119.0852 1 31
  123.0788 1.1 34
  127.0531 2.7 84
  128.0619 9.8 304
  129.0692 4.3 133
  130.0777 0.5 15
  131.0846 0.6 18
  141.0697 5.3 164
  142.0776 0.9 28
  143.0837 0.4 12
  147.0793 0.4 12
  152.062 3 93
  153.0686 2.4 74
  154.0761 0.8 24
  155.0845 1.1 34
  165.0688 4.4 136
  166.0778 0.7 21
  167.0889 0.6 18
  178.0771 0.9 28
  179.0876 0.8 24
//