ACCESSION: MSBNK-BAFG-CSL2311094481
RECORD_TITLE: 11alpha-Hydroxyprogesterone; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-002f-6900000000-b293f575d3c45611f2a3
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
  43.0263 13.1 422
  51.0288 1 32
  55.0233 1.4 45
  65.0414 4.3 138
  67.0581 7.5 241
  69.0365 0.5 16
  69.0736 0.6 19
  71.0526 1.4 45
  77.0417 17.5 563
  77.0732 0.8 25
  78.0499 0.8 25
  79.0568 12.6 406
  81.0355 0.6 19
  81.0712 5.5 177
  83.0496 4.6 148
  85.0705 0.6 19
  89.044 0.5 16
  91.056 31 999
  93.0709 6.6 212
  94.0422 0.9 29
  95.0519 0.7 22
  95.0864 4.3 138
  97.0649 7.6 244
  103.0552 3.9 125
  104.061 0.8 25
  105.0699 20 644
  105.107 0.5 16
  107.0485 2.4 77
  107.0845 1.7 54
  108.0559 0.5 16
  109.0641 3.2 103
  115.0533 7 225
  116.0621 2.9 93
  117.0689 6 193
  119.0856 4.7 151
  121.0638 12 386
  121.1026 0.7 22
  123.0791 6 193
  127.0545 2.4 77
  128.0615 7.7 248
  129.0692 8.6 277
  130.0765 2.5 80
  131.048 0.6 19
  131.0852 5.8 186
  132.0575 0.7 22
  133.0636 1 32
  133.101 2 64
  135.1156 0.6 19
  141.069 7.6 244
  142.0761 4.4 141
  143.0842 4.1 132
  144.0551 0.5 16
  144.094 1 32
  145.0666 0.8 25
  145.1004 2.3 74
  146.0751 0.5 16
  147.08 1.5 48
  147.1151 1.1 35
  148.0878 1.8 58
  148.1027 0.4 12
  149.0962 0.4 12
  152.0628 1.3 41
  153.0692 2.9 93
  154.0767 1.9 61
  155.0848 3.2 103
  156.0922 1.6 51
  157.0621 0.4 12
  157.0998 1.4 45
  158.1059 0.5 16
  159.0775 0.6 19
  159.1147 0.8 25
  161.1013 0.4 12
  163.1101 1 32
  165.0687 2.3 74
  166.0749 0.7 22
  167.0841 2.4 77
  168.0959 0.8 25
  169.0998 1.5 48
  170.1084 0.6 19
  171.1182 0.9 29
  173.0957 0.8 25
  173.1287 0.5 16
  174.1042 0.4 12
  178.0761 1 32
  179.0822 1.6 51
  181.1001 1.3 41
  182.1074 1.1 35
  183.1124 0.5 16
  185.1296 0.8 25
  191.09 0.4 12
  192.0887 0.8 25
  193.1028 0.5 16
  195.1173 1.1 35
  198.1017 0.5 16
  207.1148 1 32
  208.1225 0.4 12
  213.1243 0.6 19
//