ACCESSION: MSBNK-BAFG-CSL2311095139
RECORD_TITLE: Cortisone; 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$NAME: Cortisone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 8.396 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$SPLASH: splash10-03di-0978000000-52bafc7e43b901780be8
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  81.075 2.2 14
  93.0729 3.9 25
  95.0899 1.7 11
  97.068 3.2 20
  105.0728 6.3 40
  107.0883 4.9 31
  119.089 4.6 29
  121.0673 17.4 112
  121.1042 4 25
  123.0825 3.2 20
  131.0883 3.3 21
  133.0679 1.6 10
  133.1041 3 19
  135.0828 5.1 33
  135.1204 4 25
  137.0992 1.8 11
  139.0786 4.2 27
  143.0893 2.7 17
  145.0677 1.6 10
  145.1035 10.8 69
  147.0825 7 45
  147.1203 1.7 11
  149.1003 2.8 18
  157.1039 2.3 14
  159.0828 3 19
  159.1189 2.1 13
  161.0994 5.3 34
  163.1158 98.2 635
  169.1063 2.4 15
  171.0827 2.2 14
  171.1212 3.8 24
  173.1 4.6 29
  175.1153 2.1 13
  177.0937 2.1 13
  181.1056 2.6 16
  183.121 3.5 22
  185.1027 2.5 16
  187.1153 2.5 16
  189.0932 4.2 27
  189.1311 2.5 16
  191.1102 2.2 14
  195.121 2.4 15
  197.1372 2.7 17
  199.1154 4.1 26
  201.1318 2.2 14
  207.1179 2.7 17
  209.1346 2.4 15
  211.115 2 12
  211.152 1.8 11
  213.1304 2.4 15
  221.1354 3.7 23
  223.116 3.2 20
  223.1532 3.1 20
  225.1326 4.9 31
  225.1649 2.5 16
  227.1481 3.6 23
  229.1269 2.3 14
  235.1515 2 12
  237.1322 3.2 20
  237.1683 2.9 18
  239.1469 7 45
  241.1294 4.6 29
  241.1638 6.6 42
  243.1421 2.2 14
  243.1784 3.1 20
  247.1518 3 19
  249.1328 1.8 11
  253.162 2.4 15
  255.1438 2.9 18
  255.1796 4 25
  257.1579 4.6 29
  257.1937 2.7 17
  258.1668 5.7 36
  261.1643 2.4 15
  263.1475 2 12
  265.1636 13 84
  267.1421 3 19
  267.1792 13.8 89
  269.1578 2.2 14
  271.1765 2 12
  277.1615 2 12
  279.1806 6 38
  281.1585 2.3 14
  283.1743 15.9 102
  284.1827 6.6 42
  285.1522 2.7 17
  285.1899 6.4 41
  289.1648 2.2 14
  295.1739 5.8 37
  297.1908 5.4 34
  299.1702 17.4 112
  300.178 3.6 23
  301.1851 18.6 120
  307.1756 9.5 61
  313.1854 9.2 59
  315.2015 2.3 14
  317.1803 2.2 14
  325.1857 12.9 83
  343.1962 24.6 159
  361.2087 154.3 999
//