ACCESSION: MSBNK-BAFG-CSL2311094485
RECORD_TITLE: 11alpha-Hydroxyprogesterone; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.09
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$NAME: 11alpha-Hydroxyprogesterone
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C₂₁H₃₀O₃
CH$EXACT_MASS: 330.2195
CH$SMILES: CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C
CH$IUPAC: InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16?,17-,18+,19+,20-,21+/m0/s1
CH$LINK: CAS 80-75-1
CH$LINK: INCHIKEY BFZHCUBIASXHPK-ODYOLWGQSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 10.293 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$SPLASH: splash10-004l-8900000000-ea00ce3c6fd69cd6bf46
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  43.0271 11 365
  43.0498 1.1 36
  53.0439 0.8 26
  55.0231 1.9 63
  55.0599 3.5 116
  65.0417 3.5 116
  67.0578 6.3 209
  69.039 0.5 16
  69.0732 0.5 16
  71.0531 1 33
  77.0413 24.4 809
  77.074 0.4 13
  78.0466 0.4 13
  79.0568 12.3 408
  81.0351 0.4 13
  81.0706 4.7 155
  83.0503 2.8 92
  83.0641 1.1 36
  89.0394 0.5 16
  91.0559 30.1 999
  91.0885 0.8 26
  93.0701 5.9 195
  94.0417 1.3 43
  95.0504 0.7 23
  95.0857 2.9 96
  97.065 4.2 139
  103.0541 4.5 149
  104.0606 0.5 16
  105.0691 12.9 428
  107.0488 1.3 43
  107.0864 1.2 39
  108.0578 0.5 16
  109.0641 1.9 63
  115.0531 10.7 355
  116.0603 2.5 82
  117.0691 5.4 179
  118.0763 0.5 16
  119.0858 2.8 92
  121.0634 5.9 195
  123.0796 3 99
  127.0535 3.2 106
  128.0612 11.3 375
  129.0696 7.6 252
  130.0773 2.3 76
  131.0467 0.9 29
  131.085 2.1 69
  132.0555 0.7 23
  133.0633 1.2 39
  133.1019 0.8 26
  141.0683 7.3 242
  142.076 2.8 92
  143.0862 2.9 96
  144.0964 0.6 19
  145.0633 0.7 23
  145.1019 1.3 43
  146.0703 0.6 19
  147.0802 1.3 43
  148.0875 0.8 26
  152.0611 1.9 63
  153.0679 4.2 139
  154.0751 1.7 56
  155.0841 2.9 96
  156.0887 0.6 19
  157.102 0.8 26
  165.0699 5.1 169
  166.0786 0.9 29
  167.0844 2 66
  168.0889 0.4 13
  169.0983 0.8 26
  178.0783 1.1 36
  179.0834 1.6 53
  181.0989 0.4 13
  189.0685 0.6 19
  190.073 0.4 13
  191.0841 0.8 26
  193.1011 0.5 16
  205.1004 0.5 16
//