ACCESSION: MSBNK-BAFG-CSL2311094480
RECORD_TITLE: 11alpha-Hydroxyprogesterone; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-00dm-3900000000-64c686ff710aa8f9f350
PK$NUM_PEAK: 150
PK$PEAK: m/z int. rel.int.
  43.027 11.7 454
  43.0492 0.6 23
  55.0228 1.4 54
  55.0595 1.8 69
  65.042 0.7 27
  67.0576 6.5 252
  69.0363 0.6 23
  69.0747 1.6 62
  71.0525 4 155
  77.0414 7.1 275
  79.0563 10.7 415
  81.0719 6.7 260
  83.0518 10 388
  83.0908 0.6 23
  85.0666 3.3 128
  91.0557 19.6 761
  93.0711 13.6 528
  95.0496 1.5 58
  95.0862 9.5 369
  97.0658 17.1 664
  103.0552 1.7 66
  105.0702 22.5 874
  107.0494 2.9 112
  107.0857 7.4 287
  108.0571 0.5 19
  109.0646 9.1 353
  109.1003 2.3 89
  115.0536 3 116
  116.0606 0.9 34
  117.0701 6.9 268
  119.085 13.1 509
  121.0649 25.7 999
  121.1004 3.1 120
  123.0803 21.9 851
  123.1135 0.7 27
  127.0558 0.5 19
  128.0607 2.7 104
  129.0695 4.9 190
  130.0774 2.4 93
  131.085 14 544
  132.0596 0.5 19
  132.0939 0.4 15
  133.064 2.5 97
  133.1006 10.3 400
  135.0805 2.9 112
  135.1156 2.2 85
  137.0961 0.8 31
  141.0691 2.7 104
  142.0774 4.2 163
  143.0848 8.7 338
  144.0574 0.4 15
  144.093 2.4 93
  145.0641 0.7 27
  145.1016 13.2 513
  146.0739 1 38
  147.0801 4 155
  147.1163 6.7 260
  148.0893 1.3 50
  149.0962 2.1 81
  149.1335 1.1 42
  153.07 1.3 50
  154.078 1.2 46
  155.0841 6.1 237
  156.0921 2.4 93
  157.1014 6.7 260
  158.0695 0.5 19
  158.108 1.4 54
  159.08 1.2 46
  159.1153 7.4 287
  159.142 0.4 15
  160.09 0.4 15
  161.096 3.5 136
  161.1316 1.4 54
  163.1117 5.9 229
  165.0695 0.8 31
  167.0853 1.1 42
  168.0923 2 77
  169.101 4.6 178
  170.109 1.1 42
  171.0802 0.4 15
  171.1159 6.6 256
  172.0877 0.5 19
  172.1316 0.4 15
  173.0963 1.9 73
  173.1321 4.5 174
  174.1055 0.9 34
  175.1116 2.1 81
  175.1468 0.9 34
  177.127 0.8 31
  179.0876 0.9 34
  180.0914 0.7 27
  181.0992 2.3 89
  182.1099 1.9 73
  183.0787 0.4 15
  183.1166 4 155
  184.1274 0.9 34
  185.096 0.5 19
  185.1312 2.9 112
  186.1377 0.4 15
  187.1095 1.4 54
  187.1474 1.2 46
  189.1256 1 38
  191.0822 0.4 15
  192.0911 0.6 23
  193.1011 0.9 34
  194.1087 0.4 15
  195.1171 2.5 97
  196.1244 0.8 31
  197.132 4 155
  198.1045 0.4 15
  199.1091 1 38
  199.1458 1.7 66
  201.1245 1.1 42
  203.139 0.7 27
  205.0985 0.6 23
  207.1155 1.2 46
  208.1283 0.8 31
  209.1326 1.4 54
  211.1109 1.2 46
  211.1483 1.7 66
  212.1199 0.5 19
  213.1274 1.4 54
  213.1628 1.8 69
  214.1344 0.4 15
  215.1402 0.9 34
  219.1163 0.6 23
  221.1311 0.8 31
  222.1406 0.7 27
  223.1448 0.6 23
  224.1195 0.5 19
  224.152 0.4 15
  225.1288 0.9 34
  225.1622 0.7 27
  227.1426 1.2 46
  228.1489 0.5 19
  229.1593 0.5 19
  233.1361 0.5 19
  237.1673 1.5 58
  239.1411 1 38
  240.1516 0.5 19
  251.1429 0.6 23
  251.1745 0.6 23
  252.1927 0.5 19
  253.1548 0.5 19
  253.1935 0.7 27
  255.1745 0.6 23
  265.1582 0.6 23
  271.2072 0.5 19
  295.2084 0.7 27
  313.2079 0.7 27
//