ACCESSION: MSBNK-BAFG-CSL2311094484
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$SPLASH: splash10-05fs-2920000000-cacdbf534a2fb8911e8a
PK$NUM_PEAK: 166
PK$PEAK: m/z int. rel.int.
  43.0272 11.9 344
  55.0239 1 28
  55.0583 0.9 26
  67.0578 4.7 136
  69.0386 0.6 17
  69.0727 1.1 31
  71.0525 3.6 104
  77.0414 2.6 75
  79.0561 5.5 159
  81.0726 7.1 205
  83.0513 10.2 295
  83.0872 1 28
  85.0668 8.9 257
  91.0554 9.7 280
  91.0815 0.5 14
  93.0702 11.7 338
  95.0501 1.6 46
  95.0865 9.9 286
  97.0654 23.8 689
  97.0991 0.4 11
  103.0546 0.9 26
  105.0696 16 463
  105.1042 0.5 14
  107.0486 2.8 81
  107.085 11 318
  109.0646 14.5 419
  109.1014 3.7 107
  111.0807 1.2 34
  115.0531 1.1 31
  117.0697 4.8 138
  119.0853 12.8 370
  121.0648 34.5 999
  121.1003 4.6 133
  123.0804 31.2 903
  123.1171 1.3 37
  128.0617 1.3 37
  129.0689 3.5 101
  130.0775 0.4 11
  131.0853 13.6 393
  133.0636 1.7 49
  133.101 17.8 515
  135.0802 6.1 176
  135.1156 4.4 127
  137.0949 2.7 78
  141.0696 1.1 31
  142.0769 2 57
  142.0983 0.4 11
  143.0851 9.2 266
  144.0913 0.7 20
  145.0663 0.6 17
  145.1008 17.8 515
  146.0731 0.8 23
  147.0798 4.3 124
  147.1158 11.1 321
  149.0958 4.3 124
  149.1314 2.5 72
  151.1117 0.5 14
  153.0686 0.5 14
  154.0808 0.5 14
  155.0861 3.8 110
  156.0923 2 57
  157.1008 10.7 309
  158.108 1.1 31
  159.0785 2.9 83
  159.1162 14.5 419
  159.1389 0.8 23
  160.1237 0.5 14
  161.0949 6.6 191
  161.1307 3.9 112
  163.1104 10.3 298
  163.1463 1.6 46
  167.0852 1.4 40
  168.093 0.7 20
  169.1007 6.4 185
  170.1072 1.3 37
  171.0783 1 28
  171.1169 12.4 359
  172.1206 0.4 11
  173.0966 3.6 104
  173.1315 13.4 388
  175.1113 8 231
  175.1478 3.3 95
  177.1256 3.9 112
  177.149 0.7 20
  179.1017 0.4 11
  180.0932 0.7 20
  181.0996 2.4 69
  182.1086 1.9 55
  183.1171 5 144
  184.1252 0.7 20
  185.0919 1.5 43
  185.1315 7.2 208
  187.111 4.4 127
  187.1467 3.6 104
  189.1271 4.7 136
  189.1631 1.3 37
  191.0935 0.4 11
  191.1407 0.8 23
  192.0916 0.5 14
  193.1015 1.1 31
  194.1078 0.5 14
  195.1162 4.7 136
  196.125 1 28
  197.0935 1 28
  197.1319 7 202
  198.1397 0.7 20
  199.1129 1.6 46
  199.1471 3.5 101
  201.1259 2 57
  201.1649 1.5 43
  203.1434 1.6 46
  205.1553 0.5 14
  206.1082 1.1 31
  207.1159 1.3 37
  208.1237 0.9 26
  209.133 2.6 75
  210.1382 1 28
  211.1094 2 57
  211.1458 5.9 170
  212.1222 0.5 14
  213.1268 2.4 69
  213.1628 5.8 167
  214.1341 0.5 14
  215.1417 1.4 40
  215.1811 0.9 26
  217.1577 0.7 20
  219.139 0.4 11
  220.1216 0.6 17
  221.1298 1.8 52
  222.1369 0.7 20
  223.1469 1.7 49
  224.1139 0.4 11
  224.156 0.7 20
  225.1263 0.7 20
  225.1608 3.8 110
  227.1424 2.2 63
  227.177 0.6 17
  228.1486 0.8 23
  229.1564 3.5 101
  231.1764 0.9 26
  233.1325 1 28
  235.1483 1.6 46
  237.1642 4.6 133
  239.1412 3.2 92
  239.1756 0.4 11
  241.1603 0.6 17
  243.173 1.4 40
  248.1544 0.6 17
  249.1592 0.6 17
  251.1788 1.4 40
  252.1825 1 28
  253.1621 0.9 26
  253.1929 6.5 188
  255.1728 5.1 147
  262.1736 0.6 17
  265.1562 0.7 20
  267.1724 0.9 26
  267.2068 1.7 49
  269.1901 1.7 49
  271.2036 4.5 130
  277.1947 1.7 49
  280.1822 1.7 49
  285.1837 0.4 11
  295.2039 5.4 156
  298.1942 1.3 37
  313.2155 4 115
//