ACCESSION: MSBNK-BAFG-CSL2311093128
RECORD_TITLE: Hydrocortisone; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-07r4-0894000000-b168f2b9a2652569e5e0
PK$NUM_PEAK: 171
PK$PEAK: m/z int. rel.int.
  67.0581 0.6 9
  77.0419 0.7 11
  79.0578 1.1 17
  81.073 1.9 30
  83.0519 1.4 22
  91.0563 2.2 35
  93.0717 2.8 45
  95.0515 0.6 9
  95.0866 2.2 35
  97.0658 13.1 210
  99.0448 1.1 17
  105.0699 4 64
  107.0858 3.2 51
  109.0656 8.2 131
  111.0449 0.6 9
  111.0807 1.2 19
  115.0575 0.7 11
  117.0713 1.4 22
  119.0848 7.6 122
  121.0652 62.1 999
  121.0984 2.4 38
  123.0805 11.2 180
  123.121 0.9 14
  125.0587 0.9 14
  128.06 0.6 9
  129.0695 2.3 37
  131.0857 6 96
  133.0662 1 16
  133.1003 3.8 61
  135.0803 8.4 135
  135.1155 1.2 19
  137.0593 0.6 9
  137.0963 2.5 40
  139.075 0.7 11
  141.0691 1.9 30
  143.0852 9 144
  145.067 2 32
  145.1004 10.9 175
  147.0803 2.9 46
  147.1162 10.5 168
  149.0956 3.4 54
  149.1323 2.4 38
  151.075 1.2 19
  153.0911 0.7 11
  155.085 3.8 61
  157.0626 1.1 17
  157.1007 11 176
  159.0796 3.4 54
  159.1162 9.2 148
  161.0969 5.3 85
  161.1318 2 32
  163.1111 7.8 125
  165.0937 1 16
  167.0846 1.5 24
  168.0924 0.8 12
  169.1001 8.5 136
  171.0805 4 64
  171.1164 6.5 104
  172.1236 1.1 17
  173.0959 9 144
  173.1331 4.9 78
  175.1118 9 144
  177.0924 1.1 17
  177.1255 1.9 30
  179.0847 0.6 9
  179.1047 0.7 11
  181.1003 3.9 62
  183.0811 0.7 11
  183.1151 8.3 133
  185.0949 5.3 85
  185.1306 6 96
  187.1107 11.9 191
  187.1453 1.3 20
  189.1267 5.1 82
  191.1065 0.8 12
  193.1011 1.4 22
  193.1194 0.7 11
  195.1168 4.2 67
  197.0958 2.6 41
  197.1322 3.7 59
  199.1112 5.5 88
  199.1471 2.7 43
  201.1272 6 96
  203.1069 1.3 20
  203.146 1.4 22
  205.1061 0.7 11
  205.1227 2.6 41
  207.1146 3.4 54
  207.1345 0.6 9
  208.1236 0.6 9
  209.0995 1.6 25
  209.132 10.1 162
  211.1119 3.3 53
  211.1468 5.4 86
  213.1274 6.9 111
  213.1581 1.3 20
  215.1432 4.4 70
  217.1241 1.3 20
  217.1606 0.7 11
  219.1184 1 16
  219.1367 2 32
  221.1326 4.2 67
  223.1137 2.6 41
  223.1481 7.7 123
  224.1582 0.8 12
  225.1279 10.9 175
  225.1628 3.8 61
  227.1407 6.8 109
  227.1774 1.3 20
  229.1224 0.9 14
  229.158 2.9 46
  231.1362 4.4 70
  233.1356 1.9 30
  235.1103 1.5 24
  235.1482 3 48
  237.128 2.4 38
  237.1589 1.5 24
  239.1091 0.7 11
  239.1416 10.8 173
  239.1813 1.5 24
  241.1222 0.8 12
  241.1572 17.8 286
  242.1718 0.7 11
  243.1371 2.2 35
  243.1748 6 96
  245.1538 1.6 25
  247.1472 2.6 41
  249.131 2.3 37
  249.1635 8.8 141
  250.1691 0.8 12
  251.1428 8.3 133
  251.178 5.8 93
  252.1497 0.7 11
  253.1199 0.8 12
  253.1568 5.9 94
  253.1908 1.2 19
  255.1764 1.4 22
  257.153 2.1 33
  257.1871 0.8 12
  261.1598 2.7 43
  263.1449 2.2 35
  263.1778 4.6 74
  265.1586 3.7 59
  266.1684 1.6 25
  267.1391 2.2 35
  267.1747 30.3 487
  268.182 7.2 115
  269.1539 2.9 46
  269.1888 22.8 366
  271.1678 2.1 33
  271.1992 0.7 11
  273.1638 2.7 43
  276.1546 1.2 19
  279.1754 7.2 115
  281.154 4.4 70
  281.1895 13.9 223
  283.1641 1.7 27
  285.1842 4.9 78
  286.1897 1 16
  287.2009 3.2 51
  291.1746 15.7 252
  297.1852 20.4 328
  299.1612 1.4 22
  299.2013 3.7 59
  301.1883 0.9 14
  309.1847 37.8 608
  312.1703 0.9 14
  315.1961 5.4 86
  327.1957 43.4 698
  345.206 16.3 262
  363.2163 57.2 920
//