ACCESSION: MSBNK-BAFG-CSL2311095128
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$SPLASH: splash10-03di-1940000000-d6018a5dac8e8e9e8dc5
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
  43.0319 1.1 13
  67.06 1.4 16
  77.0434 1.8 21
  79.0588 3.9 46
  81.0743 5.3 62
  83.0525 3.4 40
  91.0571 4.7 55
  93.0733 10.6 125
  95.089 3.3 39
  97.0677 6.3 74
  105.0726 15.7 186
  107.0512 1.3 15
  107.0881 12 142
  109.0669 2.5 29
  117.0715 3.5 41
  119.0883 7.9 93
  121.0672 23.1 274
  121.1039 5.4 64
  123.0823 4.9 58
  129.0737 2.4 28
  130.0801 0.9 10
  131.0876 4.5 53
  133.0674 2.2 26
  133.1031 3.9 46
  135.0827 6.2 73
  135.1199 5 59
  137.0981 1.2 14
  139.0779 2.4 28
  141.0723 1.3 15
  143.0882 5.2 61
  145.0662 1.8 21
  145.1034 16.8 199
  147.0828 7.3 86
  147.1192 1.3 15
  148.091 1.9 22
  149.0984 2.7 32
  155.0884 2.7 32
  157.0676 0.9 10
  157.1031 4.9 58
  159.0848 4.4 52
  159.119 3.5 41
  161.0983 6.8 80
  163.0818 1 11
  163.1154 84.1 999
  165.0926 1 11
  167.088 1.2 14
  169.1036 4.2 49
  171.0855 2.4 28
  171.1196 4 47
  173.0985 5 59
  173.1331 1 11
  174.108 0.9 10
  175.1139 2.8 33
  177.0918 1.1 13
  179.0878 1.2 14
  181.1048 4.2 49
  182.1098 1.1 13
  183.12 5.8 68
  185.0989 2.6 30
  185.1354 2.3 27
  187.0774 1 11
  187.1141 2.3 27
  189.0952 2.7 32
  189.1297 2.3 27
  191.1102 1.5 17
  193.1032 2 23
  195.1203 3.9 46
  196.1283 0.9 10
  197.0992 1.7 20
  197.1353 4.3 51
  199.1156 4.1 48
  199.1495 1.9 22
  201.129 1.6 19
  203.1101 1.1 13
  205.1181 0.8 9
  206.1094 0.9 10
  207.1187 2.7 32
  209.099 1.3 15
  209.1363 3.6 42
  211.1156 2.8 33
  211.1521 1.3 15
  213.1313 2.9 34
  213.1673 1.1 13
  219.1206 1.1 13
  221.1352 3.1 36
  223.1147 3.5 41
  223.1513 3.6 42
  224.1223 1.2 14
  224.1581 0.9 10
  225.1309 5 59
  225.167 1.2 14
  226.1394 1.4 16
  227.1463 2.7 32
  229.125 0.8 9
  229.1606 1.1 13
  235.1527 1.1 13
  237.13 1.8 21
  237.1684 2.4 28
  239.1465 5.3 62
  239.1809 1.3 15
  240.1561 0.9 10
  241.1281 2.1 24
  241.162 8.5 100
  242.1693 2.8 33
  243.1424 2.2 26
  243.1772 1.3 15
  247.1537 1.6 19
  249.1327 1.3 15
  249.1681 1.3 15
  251.1483 1.6 19
  253.1631 2.2 26
  255.142 1.1 13
  255.1786 3.5 41
  256.1868 2.1 24
  257.1557 3 35
  257.1959 1 11
  258.1669 9.9 117
  265.163 5.8 68
  266.1673 1.2 14
  267.144 1.4 16
  267.1794 4.2 49
  269.1569 3.5 41
  271.1753 1.1 13
  277.1661 1.2 14
  279.1804 2.1 24
  281.1605 1.3 15
  283.1738 5 59
  284.182 7.1 84
  285.1503 1 11
  285.1885 1.5 17
  289.1645 0.9 10
  295.1737 2.1 24
  297.1909 1.3 15
  299.1684 6.2 73
  300.177 2.1 24
  301.1836 3.2 38
  307.1749 1.9 22
  313.1849 1.7 20
  325.1843 2.2 26
  343.1967 2.1 24
  361.206 4.9 58
//