ACCESSION: MSBNK-BAFG-CSL2311093139
RECORD_TITLE: Hydrocortisone; 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$NAME: Hydrocortisone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₁H₃₀O₅
CH$EXACT_MASS: 362.2093
CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23
CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
CH$LINK: CAS 50-23-7
CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-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 8.323 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 363.2166
MS$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$SPLASH: splash10-05dl-2900000000-54b22142d45cbc581d58
PK$NUM_PEAK: 151
PK$PEAK: m/z int. rel.int.
  43.0261 1.9 61
  43.0416 0.4 12
  55.0236 0.7 22
  55.0595 1.8 58
  65.0435 1.1 35
  67.0587 4.2 135
  69.0354 0.6 19
  69.0714 0.5 16
  71.0524 0.5 16
  77.0404 11.3 364
  79.0562 10.1 325
  81.0708 5.3 170
  83.0507 3 96
  91.0549 24.9 802
  93.0706 9.8 315
  95.0488 1.3 41
  95.0877 3 96
  97.0649 9.8 315
  99.043 0.8 25
  102.0467 0.4 12
  103.0532 3 96
  103.0714 0.4 12
  105.0693 23.2 747
  107.0488 2.2 70
  107.0852 4.4 141
  109.0636 6.5 209
  109.0998 0.7 22
  115.0535 6.7 215
  115.0743 0.4 12
  116.06 2 64
  117.0689 9.4 302
  119.0846 10.9 351
  119.1068 0.6 19
  121.0639 31 999
  123.0788 6.5 209
  127.0536 2.9 93
  128.0611 11.2 360
  129.069 12.6 406
  130.0758 3.8 122
  131.0487 0.8 25
  131.0846 11.9 383
  132.0541 0.5 16
  133.0627 1.6 51
  133.1002 3.4 109
  135.0803 2.3 74
  135.1167 0.4 12
  137.0954 0.5 16
  141.0692 9.3 299
  142.0768 8.7 280
  143.0841 9.3 299
  144.0567 1.1 35
  144.0922 2.1 67
  145.0644 2.3 74
  145.0997 8.3 267
  146.072 1 32
  146.108 0.5 16
  147.0804 2.7 87
  147.1151 5 161
  148.0863 1.5 48
  149.0966 0.9 29
  152.0598 1.4 45
  153.0699 4.1 132
  154.0759 4.1 132
  155.0834 8.1 261
  156.0938 1.8 58
  157.0634 1.1 35
  157.1 4.8 154
  158.0704 1.5 48
  159.0793 2.9 93
  159.1156 2.9 93
  160.0863 0.7 22
  161.0945 2.2 70
  163.1111 3.2 103
  165.0687 5.1 164
  166.0757 3 96
  167.0851 5 161
  168.0904 2.7 87
  169.0994 5.1 164
  169.1254 0.4 12
  170.1087 1.2 38
  171.0791 2 64
  171.1149 2.9 93
  172.0892 0.6 19
  172.1223 0.7 22
  173.0944 1.6 51
  173.1299 0.8 25
  174.1043 1.2 38
  175.1104 1.3 41
  178.0782 2.2 70
  179.0833 4.3 138
  180.0924 2.2 70
  181.0629 0.7 22
  181.0986 3.6 116
  182.0697 0.6 19
  182.1065 1.7 54
  183.0774 0.9 29
  183.1142 3.5 112
  184.0856 0.9 29
  184.1224 0.7 22
  185.0944 1 32
  185.1316 1.8 58
  187.1057 0.6 19
  189.0681 0.5 16
  189.1244 0.5 16
  190.0782 0.7 22
  191.0833 1.8 58
  192.0906 1.5 48
  193.0994 2.8 90
  194.0741 0.4 12
  194.1062 1.5 48
  195.117 3 96
  196.0872 1 32
  196.1233 0.6 19
  197.0945 1.4 45
  197.1296 2.4 77
  198.1043 0.7 22
  199.1083 0.9 29
  199.1478 0.7 22
  203.0844 0.9 29
  205.0974 1.5 48
  206.1081 1 32
  207.1162 2.2 70
  208.0853 0.6 19
  208.1227 0.7 22
  209.0938 0.7 22
  209.1313 2.3 74
  210.1436 0.7 22
  211.11 1.5 48
  211.1507 0.6 19
  213.1267 1.5 48
  215.0869 0.8 25
  215.143 0.5 16
  217.0979 0.6 19
  218.1148 0.5 16
  219.1152 1.6 51
  221.131 0.7 22
  223.1077 0.5 16
  223.1475 0.7 22
  225.1239 1.2 38
  226.1307 0.8 25
  227.1399 1.4 45
  228.1491 1.1 35
  233.1007 0.5 16
  233.1305 0.8 25
  235.1453 1.1 35
  237.1447 0.6 19
  239.1431 1.2 38
  241.1592 0.7 22
  251.1391 0.7 22
  253.1548 3.1 99
  271.169 0.5 16
//