ACCESSION: MSBNK-BAFG-CSL2311094479
RECORD_TITLE: 11alpha-Hydroxyprogesterone; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-059t-2930000000-775e4a8433e60d893788
PK$NUM_PEAK: 165
PK$PEAK: m/z int. rel.int.
  43.0264 7.1 257
  43.0545 0.6 21
  55.0211 0.5 18
  55.0586 0.5 18
  65.0434 0.6 21
  67.0578 3.4 123
  69.0352 0.4 14
  69.0728 0.9 32
  71.0531 2 72
  77.0414 4.2 152
  79.0556 6.3 228
  81.0719 7.1 257
  83.0508 8.3 301
  83.0837 0.5 18
  85.0649 9 326
  91.0553 9.7 352
  91.0744 0.5 18
  91.0868 0.9 32
  93.0704 8.5 308
  94.0431 0.5 18
  95.0511 0.8 29
  95.0855 8.5 308
  97.0652 19.4 704
  103.0544 0.8 29
  105.0702 15.8 573
  107.0497 2.1 76
  107.0851 7.9 286
  108.0597 0.5 18
  109.0637 8.9 323
  109.0994 2 72
  111.0772 0.5 18
  115.0539 1.6 58
  117.0689 4.5 163
  119.0854 8.5 308
  121.0642 27.5 999
  121.0988 4.1 148
  123.0802 22.9 831
  123.1107 0.9 32
  127.0535 0.5 18
  128.0631 2.3 83
  129.0694 3.9 141
  130.0767 1 36
  131.0851 9.5 345
  132.0968 0.4 14
  133.0676 1.3 47
  133.1003 12.3 446
  135.0786 5.3 192
  135.1177 3 108
  137.0965 2.8 101
  141.0678 1.5 54
  142.0762 2.3 83
  143.0843 6.8 247
  144.0937 0.8 29
  145.0646 1.2 43
  145.0999 12.4 450
  147.0795 4.8 174
  147.1164 7 254
  148.0891 0.6 21
  149.0944 2.9 105
  149.131 2 72
  151.1085 0.4 14
  153.071 0.8 29
  154.0773 0.5 18
  155.0847 3 108
  156.0946 2.8 101
  157.0633 0.5 18
  157.1002 7.6 276
  158.1082 0.5 18
  159.0796 2.4 87
  159.0948 0.4 14
  159.1157 11.3 410
  160.1226 0.4 14
  161.095 4 145
  161.1303 3.2 116
  163.1106 8.5 308
  163.1429 0.6 21
  165.071 1 36
  166.0783 0.4 14
  167.0845 1.3 47
  168.0929 0.6 21
  169.0991 5.6 203
  170.1102 1.4 50
  171.0779 0.9 32
  171.1159 9.5 345
  173.093 2.5 90
  173.1303 9.8 356
  174.1039 0.5 18
  175.1098 5.4 196
  175.1464 3.1 112
  177.1274 5.5 199
  179.0837 0.7 25
  179.1384 1 36
  180.0917 0.4 14
  181.0992 2.2 79
  182.1084 0.9 32
  183.1154 5.1 185
  184.1226 0.5 18
  185.0944 1.1 39
  185.1312 5.6 203
  185.1559 0.5 18
  186.142 0.9 32
  187.1112 2.7 98
  187.1454 3.3 119
  189.1248 3.3 119
  189.1612 0.9 32
  191.1415 2.4 87
  193.1003 0.7 25
  194.1093 0.6 21
  195.116 3.1 112
  196.1242 1 36
  197.1306 5.6 203
  198.1024 0.4 14
  199.1114 1.4 50
  199.1453 3.8 138
  201.1261 2.6 94
  201.1649 1.1 39
  203.1428 2.7 98
  205.1628 0.5 18
  206.1043 0.5 18
  207.1152 1.4 50
  208.1288 0.4 14
  209.1322 2.5 90
  210.1373 0.5 18
  211.1117 1.6 58
  211.1464 4.3 156
  213.1261 1.9 69
  213.1633 5 181
  214.136 0.5 18
  215.1428 2.3 83
  217.1568 1.6 58
  221.1296 2.1 76
  222.1437 0.9 32
  223.1442 0.5 18
  223.1644 0.5 18
  225.1281 1.4 50
  225.1628 3.3 119
  227.1422 1.6 58
  227.1752 0.8 29
  228.1464 0.4 14
  229.1571 4.4 159
  231.1701 2 72
  235.1446 1.4 50
  237.1616 4.3 156
  239.1417 4 145
  240.1538 0.6 21
  243.174 2 72
  248.1556 0.4 14
  249.1633 1 36
  251.1759 1.7 61
  252.1865 0.6 21
  253.1569 1.2 43
  253.1931 8.6 312
  255.1725 7.4 268
  265.1562 0.5 18
  267.1726 2.1 76
  267.2131 0.6 21
  269.1891 2.8 101
  271.2036 10.9 395
  277.1924 3.4 123
  285.1832 1.5 54
  295.2047 20.2 733
  295.2414 0.5 18
  298.1874 0.7 25
  313.2156 17.2 624
  331.2243 18.7 679
//