ACCESSION: MSBNK-BAFG-CSL2311094478
RECORD_TITLE: 11alpha-Hydroxyprogesterone; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-05bf-5900000000-cdea1732fa90da2e1277
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
  43.0265 9.6 379
  55.0228 2.3 90
  55.06 3.1 122
  65.0429 1.5 59
  67.0577 7.4 292
  69.0353 0.6 23
  69.0725 1 39
  71.0523 1.4 55
  77.0408 13.1 517
  77.0724 0.6 23
  79.0562 12.5 493
  81.0352 0.5 19
  81.0721 7.8 307
  83.0509 6.3 248
  83.083 0.4 15
  85.0662 0.9 35
  91.0559 25.3 999
  93.0702 11.1 438
  94.0431 0.9 35
  95.0506 1.1 43
  95.0863 8.7 343
  97.0652 11.6 458
  97.0916 0.4 15
  103.0537 3.3 130
  104.0635 0.6 23
  105.0699 24.6 971
  107.0487 3.1 122
  107.0851 4 157
  108.0571 0.9 35
  109.0647 5.6 221
  109.1009 0.9 35
  115.0542 5.3 209
  116.0608 1.4 55
  117.0693 7.2 284
  118.0766 0.7 27
  119.085 9.2 363
  121.0641 17.9 706
  121.0993 1.2 47
  123.08 11.7 461
  123.1057 0.6 23
  127.0536 1.4 55
  128.0611 6.2 244
  129.0694 7.7 304
  130.0776 2.9 114
  131.0495 0.6 23
  131.085 10.7 422
  132.0577 0.6 23
  133.0636 1.3 51
  133.1001 4.4 173
  135.0785 1.4 55
  135.1153 0.5 19
  141.069 5 197
  142.0769 4.7 185
  143.0845 7.1 280
  144.0925 2.1 82
  145.0668 1.3 51
  145.1002 7.1 280
  146.0717 0.6 23
  147.0791 2.8 110
  147.1194 1.3 51
  148.088 2.1 82
  152.0637 0.8 31
  153.0694 1.8 71
  154.0772 2.1 82
  155.0855 3.7 146
  156.0926 2.4 94
  157.1013 3.5 138
  158.0707 0.9 35
  158.1076 0.6 23
  159.0811 1.4 55
  159.1158 2.6 102
  160.0849 0.4 15
  161.0949 1.5 59
  163.1117 2.3 90
  165.0706 1.8 71
  166.0752 1.3 51
  167.0841 2.6 102
  168.0929 1.1 43
  169.1012 4.4 173
  170.1072 0.5 19
  171.115 2.3 90
  172.0891 0.4 15
  173.0947 0.9 35
  173.13 1.3 51
  174.105 0.8 31
  175.1138 0.6 23
  178.0794 0.6 23
  179.0836 1.5 59
  180.092 1.1 43
  181.1006 2.5 98
  182.1087 1.4 55
  183.0797 0.4 15
  183.1171 1.5 59
  184.1226 0.4 15
  185.1314 0.9 35
  186.1355 0.4 15
  187.111 0.5 19
  187.1465 0.8 31
  191.0834 0.9 35
  192.0928 0.5 19
  193.0996 1.3 51
  195.1153 0.9 35
  196.1271 0.4 15
  197.0928 0.5 19
  197.1308 0.8 31
  199.1105 0.6 23
  199.1475 0.5 19
  205.0984 0.6 23
  207.1152 0.8 31
  209.1317 0.7 27
  211.1099 0.5 19
  211.1432 0.4 15
  213.1243 1.1 43
  213.1646 0.5 19
  220.127 0.4 15
  223.1428 0.5 19
  225.1652 0.4 15
  227.1346 0.5 19
  233.1289 0.4 15
  237.1625 0.6 23
//