ACCESSION: MSBNK-BAFG-CSL2311107859
RECORD_TITLE: 17alpha-Hydroxyprogesterone; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-004l-9500000000-5d95390abd71e0c20704
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  43.0262 12.1 382
  51.0281 1.7 53
  53.0448 3.3 104
  55.0246 3.6 113
  55.0593 3.7 116
  57.0377 0.6 18
  57.0478 0.5 15
  65.0426 6.2 196
  66.05 1.3 41
  67.0582 7.8 246
  69.0369 1.2 37
  69.0729 2.5 79
  77.0419 31.6 999
  78.0488 0.5 15
  79.0574 31.4 992
  81.0358 1.3 41
  81.0724 11.4 360
  82.0435 1 31
  83.0507 2.4 75
  89.041 0.8 25
  91.0564 25 790
  93.0716 3.4 107
  94.0426 1.6 50
  95.0516 0.9 28
  95.0865 1.6 50
  97.066 21.1 667
  102.0473 0.5 15
  103.0557 3.7 116
  104.0626 0.7 22
  105.0704 8.6 271
  107.0503 1.6 50
  108.0566 0.9 28
  109.0651 15.2 480
  115.0545 9.5 300
  116.0635 2.1 66
  117.0701 4 126
  119.0857 1.7 53
  121.0656 0.7 22
  123.08 2.2 69
  127.0538 2.8 88
  128.0626 10.1 319
  129.071 5.3 167
  130.0793 1.3 41
  131.0853 1.3 41
  133.0681 0.7 22
  141.0699 6.8 214
  142.0785 2.1 66
  143.0854 1.4 44
  145.1029 0.5 15
  147.0796 0.6 18
  151.0564 0.5 15
  152.0628 2.7 85
  153.07 3.4 107
  154.0785 1.3 41
  155.0856 2.1 66
  165.069 3.7 116
  166.0797 0.6 18
  167.0858 1.1 34
  178.0768 1.7 53
  179.0871 0.9 28
  191.0847 0.5 15
  193.0998 0.5 15
//