ACCESSION: MSBNK-BAFG-CSL2311093127
RECORD_TITLE: Hydrocortisone; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-00dm-1910000000-dc2146f7b30491d583d1
PK$NUM_PEAK: 190
PK$PEAK: m/z int. rel.int.
  43.0251 1 24
  55.0608 0.8 19
  65.0431 0.6 14
  67.0585 1.9 47
  69.0369 0.9 22
  69.0739 0.6 14
  71.0524 0.5 12
  77.0415 5.9 146
  79.0566 6.6 163
  81.0364 0.6 14
  81.0714 4.8 118
  83.0514 3.4 84
  91.0556 14.8 366
  93.0706 9.9 245
  95.0492 0.5 12
  95.0587 0.4 9
  95.0866 5 123
  97.0657 12.6 312
  99.0463 1 24
  103.054 1.2 29
  105.0708 16.4 406
  105.0988 0.8 19
  107.0502 1.9 47
  107.0857 5.8 143
  109.0649 8.6 213
  109.0992 1.1 27
  111.0438 0.5 12
  111.0795 0.7 17
  115.0542 3.6 89
  116.0629 1.1 27
  117.07 8.5 210
  119.0505 0.5 12
  119.086 11.6 287
  119.1094 0.6 14
  121.0652 40.3 999
  121.0977 2.8 69
  123.0806 9.7 240
  125.0584 0.6 14
  127.0536 0.9 22
  128.0619 5.9 146
  128.0904 0.5 12
  129.0698 7.8 193
  130.0777 2.2 54
  131.0851 11.4 282
  132.0595 0.5 12
  133.0651 2 49
  133.1012 5.5 136
  135.0808 3.9 96
  135.1153 0.8 19
  137.0612 0.7 17
  137.0965 0.7 17
  139.0757 0.6 14
  141.0703 6.5 161
  142.0782 4.7 116
  143.085 11.1 275
  144.0941 1.5 37
  145.0639 2.2 54
  145.101 13.5 334
  146.0759 0.6 14
  146.1088 0.8 19
  147.0802 3.5 86
  147.1172 8.8 218
  148.0871 1 24
  149.0953 1.6 39
  149.1305 0.7 17
  151.0775 0.5 12
  152.0619 1 24
  153.0711 3.1 76
  154.077 2.4 59
  155.0853 9 223
  156.0933 1.7 42
  157.0643 1.1 27
  157.1011 9.3 230
  158.0725 1.5 37
  159.0801 3.6 89
  159.1155 5.7 141
  160.0866 0.4 9
  161.0956 2.9 71
  161.1307 1 24
  163.0751 0.5 12
  163.1126 6.1 151
  165.0704 2.9 71
  166.0776 1.6 39
  167.0854 3.9 96
  168.0946 2.2 54
  169.068 0.5 12
  169.1002 9.1 225
  170.1094 1.2 29
  171.0793 2.4 59
  171.1166 5.9 146
  172.0879 0.5 12
  172.1243 1.1 27
  173.0967 3 74
  173.1325 2.3 57
  174.1039 1.1 27
  175.112 3.3 81
  178.0758 1.2 29
  179.0855 2.8 69
  180.0927 1.4 34
  181.1003 4.3 106
  182.11 1.5 37
  183.0813 1 24
  183.1167 5.3 131
  184.0902 0.6 14
  184.1234 1 24
  185.095 2.1 52
  185.1332 3.4 84
  187.1108 1.5 37
  187.1463 0.5 12
  189.0846 0.6 14
  189.1265 1.3 32
  191.0875 0.5 12
  192.094 1.4 34
  193.1018 2.8 69
  194.1091 2.1 52
  195.085 0.4 9
  195.117 3.8 94
  196.0869 0.5 12
  196.1219 0.5 12
  197.0952 2.3 57
  197.1326 3.1 76
  198.1041 0.6 14
  199.1107 1.4 34
  199.1479 1.7 42
  200.1191 0.6 14
  201.1259 0.6 14
  205.1021 1.1 27
  206.1073 1 24
  207.1178 2.9 71
  208.1237 0.9 22
  209.0955 0.5 12
  209.1303 3.7 91
  210.1395 0.6 14
  211.1112 1.7 42
  211.1467 2.9 71
  212.1171 0.8 19
  213.1282 1.7 42
  213.167 0.5 12
  214.1346 0.6 14
  215.1409 1.5 37
  217.099 0.7 17
  218.1062 0.8 19
  219.1163 1.4 34
  220.124 1.4 34
  221.0972 0.5 12
  221.1307 1.6 39
  222.1076 0.4 9
  223.1115 1.2 29
  223.1474 1.8 44
  224.12 0.6 14
  225.1269 3 74
  225.1649 1.5 37
  226.1366 1.1 27
  226.1579 0.4 9
  227.1419 1.4 34
  227.1791 0.6 14
  228.1507 1.3 32
  229.1635 0.6 14
  233.0994 0.5 12
  233.1299 0.7 17
  234.1392 0.7 17
  235.1106 0.6 14
  235.1488 1.1 27
  236.141 0.6 14
  237.1246 0.4 9
  238.1281 0.5 12
  239.1428 2.1 52
  239.1805 0.6 14
  241.1596 1.7 42
  242.163 0.8 19
  243.1182 0.5 12
  243.1685 0.5 12
  247.11 0.5 12
  249.1651 0.7 17
  251.1414 1.6 39
  252.1511 0.5 12
  253.1584 4.7 116
  254.1654 0.6 14
  255.1707 0.5 12
  263.1437 0.5 12
  265.1616 0.9 22
  266.1613 0.6 14
  267.1734 1.5 37
  268.1789 1.2 29
  269.1539 0.6 14
  286.1952 0.5 12
  291.1725 0.5 12
  297.1856 0.7 17
  309.1851 0.5 12
  312.1722 0.5 12
//