ACCESSION: MSBNK-BAFG-CSL2311095130
RECORD_TITLE: Cortisone; 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$NAME: Cortisone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₁H₂₈O₅
CH$EXACT_MASS: 360.1937
CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@H]23
CH$IUPAC: InChI=1S/C21H28O5/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/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
CH$LINK: CAS 53-06-5
CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-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 8.396 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 361.201
MS$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$SPLASH: splash10-03di-1942000000-3457bffe1d21aae8ee3f
PK$NUM_PEAK: 163
PK$PEAK: m/z int. rel.int.
  67.0597 0.9 15
  77.0428 3.1 52
  79.0588 3.3 56
  81.0739 3.5 59
  83.0526 2.8 47
  91.0574 5.9 100
  93.0734 9.2 156
  95.0882 2.4 40
  97.0669 5 85
  103.0555 0.7 11
  105.0726 12.4 211
  107.0522 1.6 27
  107.0887 8 136
  109.0669 1.4 23
  115.0572 1.6 27
  117.0722 3 51
  119.0871 7.5 127
  121.0667 17.3 294
  121.1029 4.1 69
  123.0816 3.3 56
  128.0642 2.2 37
  129.0731 2.7 46
  130.0797 1.2 20
  131.0874 4.3 73
  133.0667 1.8 30
  133.104 3.3 56
  135.0818 4 68
  135.1175 3.4 57
  137.0986 1 17
  139.0762 1.9 32
  141.0726 1.5 25
  142.0801 1.3 22
  143.0887 4.3 73
  145.0694 1.5 25
  145.1044 11.3 192
  147.0832 6.3 107
  147.12 1 17
  148.0915 3.2 54
  149.0986 2 34
  153.0719 1 17
  154.0813 0.7 11
  155.0881 2.5 42
  157.0659 0.8 13
  157.1035 3.6 61
  158.0791 0.8 13
  159.0834 3 51
  159.12 2.4 40
  161.0994 3.9 66
  161.1305 0.8 13
  163.0788 1 17
  163.1149 58.6 999
  163.1527 0.7 11
  165.0708 1 17
  165.0929 0.7 11
  166.0806 0.6 10
  167.0911 1.8 30
  168.097 0.8 13
  169.1047 3 51
  171.0836 2.4 40
  171.12 3 51
  173.0978 4.6 78
  174.1077 0.9 15
  175.1135 1.4 23
  179.088 1.3 22
  180.0962 0.7 11
  181.1055 2.5 42
  183.121 3.2 54
  185.0984 1.6 27
  185.1349 1.7 28
  187.0779 0.7 11
  187.1157 2.3 39
  189.0923 1.7 28
  189.1301 2.3 39
  191.1074 1.1 18
  192.0964 0.7 11
  193.1042 1.5 25
  194.1121 0.8 13
  195.12 3.2 54
  196.1251 0.6 10
  197.0979 1.2 20
  197.1353 2.5 42
  199.1155 2.7 46
  199.152 1.3 22
  201.0965 0.6 10
  201.1297 1.6 27
  203.0898 0.7 11
  203.108 0.8 13
  205.104 0.9 15
  206.1131 0.7 11
  207.1051 0.6 10
  207.1202 2.3 39
  208.1259 0.7 11
  209.0981 0.7 11
  209.1373 3.3 56
  210.1096 0.7 11
  211.113 1.5 25
  211.1494 2 34
  213.1312 1.4 23
  213.1637 1 17
  215.1097 1 17
  215.1462 1 17
  217.1248 1.1 18
  219.122 1.2 20
  221.1354 1.8 30
  223.1154 2.5 42
  223.1519 2 34
  224.1211 0.6 10
  225.1319 3.1 52
  225.1655 1.6 27
  226.1411 0.8 13
  227.1438 2.9 49
  233.138 1 17
  235.1487 1.1 18
  237.1334 1 17
  237.1662 2.1 35
  239.1462 4.7 80
  239.1833 2.1 35
  240.1567 0.8 13
  241.1277 1.6 27
  241.1618 5 85
  242.1678 1.5 25
  243.1414 3.4 57
  243.1755 0.9 15
  247.1518 1 17
  249.1317 1.4 23
  249.1724 0.8 13
  251.145 1.5 25
  251.1822 1 17
  253.1615 1.5 25
  255.1408 1.1 18
  255.1777 2.4 40
  256.1889 1.7 28
  257.1618 1.4 23
  257.1959 1.2 20
  258.1659 5.9 100
  261.169 1 17
  263.1479 0.8 13
  265.1596 5.3 90
  266.1744 1.2 20
  267.1431 1.7 28
  267.1772 5.8 98
  269.158 3.5 59
  269.1954 0.8 13
  271.1646 0.8 13
  277.1659 1.1 18
  279.1769 2.5 42
  281.1583 1.4 23
  283.1727 5.4 92
  284.1814 3.1 52
  285.1527 1.3 22
  285.1872 3.2 54
  295.1714 1.5 25
  297.1877 2.1 35
  299.1678 6.9 117
  300.1796 2 34
  301.1817 6.6 112
  307.1738 3.2 54
  313.1845 3 51
  315.1999 0.7 11
  317.1754 1.1 18
  325.1834 3.8 64
  343.1944 7.3 124
  361.2063 43 733
//