ACCESSION: MSBNK-BAFG-CSL2311094476
RECORD_TITLE: 11alpha-Hydroxyprogesterone; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-022a-1972000000-f0816af0ad3d0e06ca1e
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
  43.0266 6.7 97
  67.0569 1 14
  69.0725 0.8 11
  71.0521 2.3 33
  79.0562 2.2 32
  81.0724 4.8 70
  83.0501 8 117
  85.0667 19.9 291
  91.0554 2.6 38
  93.0709 7.2 105
  95.0869 7.1 103
  97.0657 24.7 361
  105.0696 7 102
  107.0494 1 14
  107.0849 6.3 92
  109.0649 10.9 159
  109.1013 3.8 55
  111.0799 1.2 17
  117.0699 1.4 20
  119.0859 7.9 115
  121.0646 37 541
  121.0989 4.6 67
  123.0801 29.4 430
  123.1163 1.9 27
  129.0692 1.6 23
  131.0855 7.8 114
  133.0666 1.6 23
  133.1007 15.3 223
  135.0797 8.2 119
  135.1164 6 87
  137.0949 7 102
  141.0701 0.8 11
  142.0786 0.8 11
  143.0839 5.7 83
  145.1007 13.8 201
  147.0784 3.5 51
  147.1156 11.5 168
  149.0955 5.5 80
  149.1318 3.5 51
  151.1097 1.1 16
  155.0843 2.8 40
  156.0947 0.8 11
  157.1 7.4 108
  159.0794 2.1 30
  159.1158 16.4 239
  160.1245 0.7 10
  161.0961 8.2 119
  161.1314 6.3 92
  163.1114 12.1 176
  163.1477 1.6 23
  169.0996 5.2 76
  171.0808 1.1 16
  171.1167 15.6 228
  173.0978 3.4 49
  173.1314 16.9 247
  175.1118 10.9 159
  175.1478 4.9 71
  177.1267 16.5 241
  179.1415 0.7 10
  181.1023 1.5 21
  183.1166 5.2 76
  185.0938 1.6 23
  185.1314 10.4 152
  187.1108 5 73
  187.1464 7 102
  189.1262 10.1 147
  189.1637 2.3 33
  191.1425 5.9 86
  193.1018 0.8 11
  195.1158 4 58
  197.0978 0.9 13
  197.1315 8.1 118
  199.1121 2.5 36
  199.1476 7.2 105
  201.1274 5.5 80
  201.1643 1.9 27
  203.1424 6.8 99
  205.1573 1.3 19
  207.119 1.6 23
  209.1316 2.9 42
  211.1122 2.9 42
  211.1469 11.1 162
  213.1269 4.4 64
  213.1631 10 146
  215.1422 4 58
  215.1766 0.8 11
  217.1573 5.3 77
  221.1319 4.2 61
  223.1486 1.6 23
  225.1275 3.3 48
  225.1623 5.9 86
  227.1392 5.6 81
  227.177 2.2 32
  229.1575 13.7 200
  231.1717 5.7 83
  233.1457 0.8 11
  235.1479 3.3 48
  237.1631 11 160
  239.1425 9.9 144
  239.1871 0.9 13
  241.159 1.4 20
  243.1727 5.8 84
  243.2104 0.7 10
  249.1622 1.9 27
  251.1782 7.2 105
  252.1894 1.1 16
  253.1598 3.9 57
  253.1942 21.5 314
  255.1731 23.3 340
  262.1686 0.9 13
  267.1741 6.9 100
  267.2084 3.2 46
  269.1889 10.3 150
  271.2056 33.6 491
  277.1932 12.7 185
  280.1788 1.8 26
  285.1851 2.5 36
  285.2177 1.3 19
  295.2051 63 921
  298.191 1.2 17
  313.2155 68.3 999
  331.2262 49 716
//