ACCESSION: MSBNK-BAFG-CSL2311093133
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$SPLASH: splash10-05fs-1930000000-f741267b1a9bd91ea0db
PK$NUM_PEAK: 185
PK$PEAK: m/z int. rel.int.
  43.0272 1.1 20
  67.0584 1.1 20
  77.0401 3 55
  79.0571 3.3 61
  81.0719 3.3 61
  83.0514 3.1 57
  91.0554 7.9 146
  93.0715 7 129
  95.0869 3.7 68
  97.0653 13.9 258
  99.0436 1.5 27
  103.0564 0.7 12
  105.0701 10.8 200
  107.0498 1.4 25
  107.0856 4.8 89
  109.0655 8.4 155
  109.1 1.4 25
  111.0434 0.6 11
  111.0823 1.1 20
  115.0526 1.4 25
  117.0698 4 74
  117.0877 0.6 11
  119.0855 10.5 194
  121.0649 53.8 999
  121.0993 4 74
  123.08 11.6 215
  123.1077 0.7 12
  125.0589 0.6 11
  128.0615 2.3 42
  129.0704 5.7 105
  130.0773 0.7 12
  131.0851 10.3 191
  133.0649 2 37
  133.1002 7.4 137
  135.0801 6.8 126
  135.1155 1.9 35
  137.0967 1.4 25
  141.0692 4.5 83
  142.0772 2.2 40
  143.0846 12.2 226
  144.0937 0.7 12
  145.0652 1.9 35
  145.1007 16.3 302
  146.1098 1.3 24
  147.0789 3.3 61
  147.1163 12.3 228
  149.095 2.7 50
  149.1305 1.5 27
  151.0744 0.8 14
  153.0728 0.8 14
  154.0754 1.2 22
  155.0853 5.6 103
  156.0929 0.9 16
  157.0657 1.1 20
  157.1 11.3 209
  158.0708 0.7 12
  159.0791 2.1 38
  159.1159 10.7 198
  161.095 6.5 120
  161.1315 2.3 42
  163.076 0.7 12
  163.1118 10.6 196
  165.0688 1.2 22
  166.0748 0.6 11
  167.0858 2.6 48
  168.0932 1.1 20
  169.0998 11.9 220
  170.1053 0.6 11
  171.0799 2.9 53
  171.1154 7.2 133
  172.1241 1.5 27
  173.0958 7.3 135
  173.1319 3.9 72
  174.1033 0.6 11
  175.1104 6.7 124
  175.1462 0.6 11
  177.1267 1.6 29
  179.0851 2 37
  180.0929 0.8 14
  181.1013 5.9 109
  182.1087 1.2 22
  183.0803 0.9 16
  183.1162 8.4 155
  184.1247 0.6 11
  185.095 4.5 83
  185.1308 6.1 113
  187.1105 6.2 115
  187.1472 1.1 20
  189.1264 3.9 72
  192.0933 0.9 16
  193.0999 3.5 64
  194.1092 1.3 24
  195.0795 0.6 11
  195.1143 6.5 120
  196.1222 0.7 12
  197.0965 1.7 31
  197.1316 5.2 96
  199.1104 2.8 51
  199.1466 3.4 63
  201.128 3.2 59
  203.1032 0.7 12
  203.1421 0.8 14
  205.1002 1.1 20
  205.1217 0.9 16
  206.1045 0.5 9
  206.1149 0.7 12
  207.1161 4.8 89
  208.1232 0.8 14
  209.1313 8.1 150
  210.1423 0.6 11
  211.1137 2.9 53
  211.1482 3.7 68
  212.1204 0.6 11
  213.1266 5.2 96
  213.165 0.8 14
  215.1419 2.4 44
  217.1179 0.6 11
  218.1097 0.6 11
  220.1218 0.9 16
  221.1304 3.5 64
  222.1014 0.6 11
  223.1134 1.9 35
  223.1461 4.3 79
  224.122 0.7 12
  225.129 6.6 122
  225.162 2.8 51
  226.1341 1.5 27
  227.144 2.8 51
  227.1757 0.8 14
  228.1482 1 18
  229.1222 0.6 11
  229.1608 1.8 33
  231.1336 0.6 11
  233.133 1.6 29
  234.1409 1 18
  235.1463 0.9 16
  236.1205 1.1 20
  236.1534 0.6 11
  237.1261 1.6 29
  237.1624 1 18
  238.1337 0.6 11
  239.1418 5.7 105
  239.1755 1.2 22
  241.1565 9.2 170
  241.194 0.9 16
  242.1654 1.2 22
  243.1331 1.1 20
  243.1724 2.2 40
  247.1471 1 18
  249.128 1.1 20
  249.1632 4 74
  250.1348 0.8 14
  251.1404 2.6 48
  251.1768 2.7 50
  252.1483 1.2 22
  253.129 0.6 11
  253.1571 5 92
  254.1692 1 18
  255.1735 0.6 11
  257.1497 0.8 14
  261.1639 1 18
  263.1404 1.1 20
  263.1819 1.6 29
  265.157 1.4 25
  266.1644 1.1 20
  267.142 1 18
  267.1749 8.1 150
  268.1806 4.7 87
  269.1516 1.5 27
  269.1895 4.2 77
  276.1466 0.5 9
  279.1748 1.9 35
  281.1567 1.1 20
  281.1889 3.5 64
  285.1885 1 18
  286.1912 1.8 33
  291.1745 2.8 51
  294.1592 1.1 20
  297.1829 4 74
  299.1962 1.1 20
  309.185 5.4 100
  312.1736 1.2 22
  315.1936 0.8 14
  327.1923 3.2 59
  363.2126 0.7 12
//