ACCESSION: MSBNK-Athens_Univ-AU239302
RECORD_TITLE: Cortisone; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2393

CH$NAME: Cortisone
CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₈O₅
CH$EXACT_MASS: 360.1936740
CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO
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$LINK: CHEBI 16962
CH$LINK: KEGG C00762
CH$LINK: LIPIDMAPS LMST02030090
CH$LINK: PUBCHEM CID:222786
CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N
CH$LINK: CHEMSPIDER 193441
CH$LINK: COMPTOX DTXSID5022857

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.344 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 361.2007
MS$FOCUSED_ION: PRECURSOR_M/Z 361.201
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-03di-0119000000-4ed2034f9dc5b303c6e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0642 C8H9O+ 1 121.0648 -5.27
  135.0796 C9H11O+ 1 135.0804 -6.46
  135.1159 C10H15+ 1 135.1168 -7.01
  139.0735 C8H11O2+ 1 139.0754 -13.06
  145.0995 C11H13+ 1 145.1012 -11.36
  147.0798 C10H11O+ 1 147.0804 -4.33
  161.0946 C11H13O+ 1 161.0961 -9.52
  163.1107 C11H15O+ 1 163.1117 -6.12
  164.1138 C10[13]CH15O+ 1 164.1156 -11.46
  171.1152 C13H15+ 1 171.1168 -9.56
  173.0949 C12H13O+ 1 173.0961 -6.82
  189.0903 C12H13O2+ 1 189.091 -3.99
  191.1062 C12H15O2+ 1 191.1067 -2.58
  199.1095 C14H15O+ 1 199.1117 -11.38
  225.1257 C16H17O+ 1 225.1274 -7.47
  239.1409 C17H19O+ 1 239.143 -9.02
  241.1209 C16H17O2+ 1 241.1223 -5.64
  241.1563 C17H21O+ 1 241.1587 -9.94
  255.1736 C18H23O+ 1 255.1743 -2.76
  257.153 C17H21O2+ 1 257.1536 -2.44
  261.1479 C16H21O3+ 1 261.1485 -2.44
  265.1588 C19H21O+ 1 265.1587 0.58
  267.1384 C18H19O2+ 1 267.138 1.83
  267.1737 C19H23O+ 1 267.1743 -2.35
  268.1775 C18[13]CH23O+ 1 268.1782 -2.76
  279.1733 C20H23O+ 1 279.1743 -3.87
  283.1689 C19H23O2+ 1 283.1693 -1.38
  284.1742 C19H24O2+ 1 284.1771 -10.15
  285.1832 C19H25O2+ 1 285.1849 -6.09
  295.1684 C20H23O2+ 1 295.1693 -3.06
  297.1875 C20H25O2+ 1 297.1849 8.69
  299.1645 C19H23O3+ 1 299.1642 1.18
  300.1701 C18[13]CH23O3+ 1 300.1681 6.83
  301.1793 C19H25O3+ 1 301.1798 -1.88
  302.1836 C18[13]CH25O3+ 1 302.1837 -0.34
  307.1694 C21H23O2+ 1 307.1693 0.51
  313.1794 C20H25O3+ 1 313.1798 -1.33
  315.1944 C20H27O3+ 1 315.1955 -3.55
  325.1793 C21H25O3+ 1 325.1798 -1.71
  326.1829 C20[13]CH25O3+ 1 326.1837 -2.4
  343.1898 C21H27O4+ 1 343.1904 -1.69
  344.1946 C20[13]CH27O4+ 1 344.1943 0.79
  361.201 C21H29O5+ 1 361.201 0.17
  362.204 C20[13]CH29O5+ 1 362.2049 -2.37
  363.207 C19[13]C2H29O5+ 1 363.2082 -3.22
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  121.0642 3520 19
  135.0796 1456 8
  135.1159 992 5
  139.0735 1708 9
  145.0995 1624 9
  147.0798 1992 11
  161.0946 1160 6
  163.1107 32816 182
  164.1138 4344 24
  171.1152 992 5
  173.0949 1048 5
  189.0903 1020 5
  191.1062 924 5
  199.1095 1120 6
  225.1257 1032 5
  239.1409 1660 9
  241.1209 952 5
  241.1563 1168 6
  255.1736 1100 6
  257.153 1252 6
  261.1479 1032 5
  265.1588 3304 18
  267.1384 1336 7
  267.1737 4020 22
  268.1775 908 5
  279.1733 1712 9
  283.1689 4780 26
  284.1742 2060 11
  285.1832 3920 21
  295.1684 1844 10
  297.1875 1396 7
  299.1645 4360 24
  300.1701 900 5
  301.1793 6188 34
  302.1836 1652 9
  307.1694 2940 16
  313.1794 2828 15
  315.1944 1268 7
  325.1793 5316 29
  326.1829 1524 8
  343.1898 11816 65
  344.1946 2932 16
  361.201 179232 999
  362.204 37540 209
  363.207 5964 33
//