ACCESSION: MSBNK-BAFG-CSL2311095131
RECORD_TITLE: Cortisone; 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$NAME: Cortisone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 8.396 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$SPLASH: splash10-08mm-1920000000-cf6eeee6a7bad2641c8e
PK$NUM_PEAK: 166
PK$PEAK: m/z int. rel.int.
  55.0245 0.5 15
  67.0602 1.3 39
  71.0577 0.4 12
  77.0436 4.3 130
  77.0684 0.4 12
  79.0584 6.5 197
  81.0338 0.4 12
  81.0745 3.9 118
  83.0528 3.5 106
  83.0787 0.4 12
  91.0575 8.8 268
  93.0733 10.7 325
  95.053 0.7 21
  95.0882 2.6 79
  97.068 6.8 207
  103.0563 1.2 36
  105.0725 17.8 542
  105.1092 0.5 15
  107.05 1.3 39
  107.0603 0.7 21
  107.0876 11.2 341
  109.0674 1.8 54
  115.0564 2.5 76
  116.0654 0.6 18
  117.0715 5.1 155
  119.0507 0.5 15
  119.0871 9.3 283
  121.0667 17.5 533
  121.1025 2.6 79
  123.0813 3.4 103
  127.0546 0.8 24
  128.0637 2 60
  129.0726 4.1 124
  130.0802 2.3 70
  131.0518 0.4 12
  131.0872 5.5 167
  132.0607 0.6 18
  133.0671 2.4 73
  133.1026 3.6 109
  135.0827 3.7 112
  135.1175 2.2 67
  139.0776 0.8 24
  141.0724 1.7 51
  142.0797 1.5 45
  143.0884 6.8 207
  144.0587 0.4 12
  144.0942 0.7 21
  145.0695 1.5 45
  145.1032 11.2 341
  146.077 0.7 21
  147.0825 4.4 134
  147.1168 0.9 27
  148.0901 5.7 173
  149.099 1.3 39
  151.0781 0.5 15
  152.0649 0.4 12
  153.0708 0.7 21
  154.0806 0.9 27
  155.0875 3.1 94
  156.0976 1.5 45
  157.0671 0.8 24
  157.1041 3.8 115
  158.0741 0.5 15
  159.0824 2.7 82
  159.1184 2.5 76
  161.0621 0.7 21
  161.0993 3.9 118
  162.1104 0.5 15
  163.0781 0.5 15
  163.1147 32.8 999
  163.153 0.6 18
  165.0718 1.1 33
  166.0812 0.8 24
  167.088 2 60
  168.0946 1 30
  169.1045 4.7 143
  171.0846 1.4 42
  171.12 3.1 94
  173.0987 2.4 73
  173.1339 0.6 18
  174.1056 1.3 39
  175.1134 1.3 39
  177.0903 0.9 27
  178.0799 0.7 21
  179.0882 1.8 54
  180.0947 1.1 33
  181.1037 2.9 88
  182.1105 1 30
  183.0822 0.7 21
  183.1211 3.5 106
  184.0911 0.4 12
  184.1286 0.7 21
  185.0976 1.1 33
  185.1339 1.6 48
  185.1515 0.5 15
  187.1162 1 30
  187.1475 0.4 12
  189.0947 0.6 18
  189.1318 1.7 51
  192.0957 1.6 48
  193.1054 1.3 39
  194.1087 1.2 36
  195.0821 0.6 18
  195.1195 2.8 85
  196.0899 0.8 24
  196.1278 0.7 21
  197.097 0.6 18
  197.1342 2.6 79
  198.1061 0.6 18
  198.1423 0.5 15
  199.1134 1.9 57
  199.1513 1.1 33
  201.1339 0.8 24
  205.1046 1.3 39
  206.1149 1.1 33
  207.121 2 60
  208.0885 0.8 24
  208.1279 0.5 15
  209.0997 1.4 42
  209.1351 2.3 70
  210.1061 0.4 12
  211.1159 1.9 57
  211.1532 0.9 27
  212.1272 0.4 12
  213.1302 1.7 51
  213.1682 0.5 15
  215.1471 0.5 15
  217.1017 0.5 15
  219.12 1.1 33
  221.0971 0.5 15
  221.1357 1.4 42
  223.1191 0.9 27
  223.1503 1.7 51
  224.1224 0.8 24
  225.1301 2.6 79
  225.1685 1.1 33
  226.1365 1.2 36
  227.1494 1.6 48
  233.0988 0.6 18
  233.1344 0.5 15
  235.1504 0.5 15
  237.1321 1 30
  237.1638 0.6 18
  239.1456 1.3 39
  239.1803 0.4 12
  240.1587 1.1 33
  241.1631 4.2 127
  242.1694 1.6 48
  243.1411 3.7 112
  247.1174 0.5 15
  247.1505 0.5 15
  249.1291 1 30
  251.1493 1.7 51
  253.1636 1.1 33
  255.1439 0.5 15
  255.1787 1.5 45
  256.1856 0.9 27
  257.1572 1 30
  258.1652 6.6 201
  265.1668 0.8 24
  266.17 0.5 15
  267.1784 0.9 27
  269.1584 3.5 106
  271.1736 0.5 15
  284.1823 2 60
  299.1746 0.9 27
//