ACCESSION: MSBNK-BAFG-CSL2311093136
RECORD_TITLE: Hydrocortisone; 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$NAME: Hydrocortisone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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$SPLASH: splash10-00di-1941000000-27b30fcf9728d3d33cee
PK$NUM_PEAK: 203
PK$PEAK: m/z int. rel.int.
  43.0265 0.5 10
  67.0592 1.5 32
  69.0727 0.6 13
  77.0419 3.9 85
  79.0558 3.8 83
  81.0721 2.9 63
  83.0502 1.9 41
  91.0557 8 175
  93.0698 7.3 160
  95.0492 0.5 10
  95.0858 2.2 48
  97.0659 12.6 276
  103.0562 0.7 15
  105.0698 11.4 250
  107.0492 1.4 30
  107.0844 5.2 114
  109.0647 8.1 177
  109.1021 0.7 15
  111.0421 0.7 15
  115.0522 1.8 39
  116.0621 0.6 13
  117.069 4.6 100
  119.0468 1 21
  119.0858 8.2 180
  119.11 0.6 13
  121.0648 45.5 999
  121.0969 2.5 54
  123.0802 10.4 228
  123.1213 0.6 13
  125.0595 0.9 19
  127.0541 0.5 10
  128.0613 3.2 70
  129.0685 5.9 129
  130.0779 1 21
  131.0846 9.4 206
  133.0652 1.5 32
  133.0999 5 109
  135.0809 5.3 116
  135.1152 1.2 26
  137.0944 0.9 19
  141.0694 4.3 94
  142.0762 3.4 74
  143.0848 11.5 252
  144.0934 1.1 24
  145.0646 2 43
  145.1009 11.1 243
  146.1094 0.9 19
  147.0797 3.9 85
  147.1169 8.6 188
  148.0883 0.8 17
  149.0955 2.2 48
  149.13 0.8 17
  151.0747 0.5 10
  153.0696 1 21
  153.093 0.6 13
  154.0782 1.1 24
  155.0851 6.2 136
  156.0921 1 21
  157.0641 0.5 10
  157.0997 9.9 217
  158.0728 0.7 15
  158.1092 0.5 10
  159.0804 2.8 61
  159.1159 6 131
  161.0958 3.7 81
  161.1306 1.9 41
  163.1103 5.9 129
  165.068 1.4 30
  166.0766 1 21
  167.0855 3.2 70
  168.0928 1 21
  169.0724 0.5 10
  169.1006 8.6 188
  170.1075 0.6 13
  171.0794 2.2 48
  171.1168 5.2 114
  172.1223 1.3 28
  173.0957 5.3 116
  173.1325 2.7 59
  174.1012 0.7 15
  175.111 4.5 98
  177.0901 0.7 15
  177.1257 1.4 30
  178.0755 0.6 13
  179.0843 2.4 52
  180.0939 1.5 32
  181.1011 4.1 90
  182.1077 0.8 17
  183.0807 1 21
  183.1157 6 131
  183.1363 0.5 10
  184.1253 0.5 10
  185.0958 3.3 72
  185.1315 4.5 98
  187.1105 5.6 122
  187.1459 1.7 37
  189.1257 2.2 48
  191.1043 0.8 17
  192.0919 1.4 30
  193.1004 2.2 48
  194.1055 0.9 19
  195.1154 4 87
  196.1244 0.8 17
  197.0969 2.3 50
  197.1321 3.4 74
  198.0999 0.7 15
  199.1089 2.3 50
  199.1479 2.5 54
  200.1171 0.6 13
  201.1268 2.8 61
  201.1642 0.8 17
  203.1045 0.5 10
  203.1414 0.8 17
  204.09 0.5 10
  205.0992 0.7 15
  205.1208 0.8 17
  206.1064 0.6 13
  207.1148 4.5 98
  208.1236 1.1 24
  209.0933 0.7 15
  209.1307 6.3 138
  210.1379 0.8 17
  211.1114 2.4 52
  211.1459 3.1 68
  212.118 0.5 10
  213.1254 3.9 85
  213.165 0.6 13
  214.1328 0.6 13
  215.141 1.9 41
  215.1769 0.5 10
  217.1146 0.6 13
  219.1172 1.3 28
  219.1406 0.5 10
  221.1318 2.5 54
  223.1095 1.5 32
  223.1476 4.2 92
  225.1263 5.4 118
  225.1646 2.3 50
  226.1303 0.5 10
  227.1419 3.1 68
  227.1753 0.8 17
  228.1486 0.8 17
  229.1209 0.7 15
  229.1568 0.9 19
  231.1156 0.7 15
  231.1367 0.7 15
  233.1316 1.9 41
  235.1112 0.8 17
  235.146 1.5 32
  235.1654 0.5 10
  237.1254 1.1 24
  237.16 0.6 13
  239.1414 5.2 114
  239.1788 1.4 30
  241.1575 5.8 127
  243.1358 1.1 24
  243.1736 3.2 70
  245.1365 0.6 13
  245.1524 0.8 17
  247.1066 0.6 13
  247.1499 1.5 32
  249.1258 0.5 10
  249.1618 3.1 68
  250.1678 0.6 13
  251.1424 5.8 127
  251.1778 2.4 52
  252.1479 0.7 15
  253.157 4.7 103
  255.1742 0.6 13
  257.1507 0.6 13
  257.192 0.7 15
  261.1263 0.5 10
  261.1629 1.4 30
  263.1454 1.2 26
  263.1776 1.7 37
  265.161 1.6 35
  266.166 0.9 19
  267.139 1 21
  267.1743 11.4 250
  268.1798 3.4 74
  269.1567 1.8 39
  269.1886 6.6 144
  271.1681 0.7 15
  273.1659 1.1 24
  279.1376 0.8 17
  279.1724 2.5 54
  281.1531 1.4 30
  281.1904 3.8 83
  283.1676 1.3 28
  285.1837 1.9 41
  286.1954 1 21
  287.205 0.8 17
  291.1748 4.8 105
  294.1742 0.9 19
  297.1855 5.9 129
  299.1998 1.7 37
  301.1846 0.8 17
  309.1861 11 241
  312.1713 0.9 19
  315.1958 2.1 46
  327.1951 13.7 300
  345.207 6.5 142
  363.2166 23.2 509
//