ACCESSION: MSBNK-Antwerp_Univ-METOX_N103306_F638
RECORD_TITLE: Cortisone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+
DATE: 2022.04.07
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1033

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$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₁H₂₈O₅
CH$EXACT_MASS: 360.1937
CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
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 D07749
CH$LINK: LIPIDMAPS LMST02030090
CH$LINK: PUBCHEM CID:222786
CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N
CH$LINK: CHEMSPIDER 193441

AC$INSTRUMENT: Agilent 6560 QTOF
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 76-1110
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.240 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 415.2124
MS$FOCUSED_ION: PRECURSOR_M/Z 361.201
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 62120
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1

PK$SPLASH: splash10-03di-0329000000-e22468e0bf37bd07f434
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.073 H12O4+ 1 76.073 0.15
  79.0529 C6H7+ 1 79.0542 -17.24
  83.0485 C5H7O+ 1 83.0491 -7.44
  91.0532 C7H7+ 1 91.0542 -11.77
  93.0707 C7H9+ 1 93.0699 9.15
  97.0635 C6H9O+ 1 97.0648 -13.23
  109.0634 C7H9O+ 1 109.0648 -13
  119.0844 C9H11+ 1 119.0855 -9.19
  121.0634 C8H9O+ 1 121.0648 -11.74
  135.0802 C9H11O+ 1 135.0804 -1.94
  143.0853 C11H11+ 1 143.0855 -1.46
  143.1269 C5H19O4+ 1 143.1278 -6.39
  145.0631 C10H9O+ 1 145.0648 -11.77
  146.1125 C4H18O5+ 2 146.1149 -15.98
  163.0736 C10H11O2+ 1 163.0754 -10.46
  163.1107 C11H15O+ 1 163.1117 -6.52
  164.1176 C11H16O+ 1 164.1196 -12.02
  165.0914 C10H13O2+ 1 165.091 2.44
  169.0675 C12H9O+ 1 169.0648 16.18
  169.1 C13H13+ 1 169.1012 -6.67
  182.0717 C13H10O+ 1 182.0726 -5.03
  185.1286 C14H17+ 1 185.1325 -21.02
  187.1105 C13H15O+ 1 187.1117 -6.88
  197.0919 C14H13O+ 1 197.0961 -21.46
  198.1866 C9H26O4+ 1 198.1826 20.31
  207.0992 C12H15O3+ 1 207.1016 -11.33
  209.1342 C16H17+ 2 209.1325 8.03
  219.1151 C17H15+ 1 219.1168 -7.98
  237.1225 C17H17O+ 1 237.1274 -20.58
  241.1211 C16H17O2+ 1 241.1223 -5.14
  245.1318 C19H17+ 1 245.1325 -2.78
  247.1442 C19H19+ 1 247.1481 -15.83
  249.1224 C18H17O+ 1 249.1274 -20.01
  249.1621 C19H21+ 1 249.1638 -6.91
  256.1822 C18H24O+ 1 256.1822 -0.04
  257.1512 C17H21O2+ 1 257.1536 -9.54
  258.1615 C17H22O2+ 1 258.1614 0.13
  265.1546 C19H21O+ 1 265.1587 -15.46
  266.1632 C19H22O+ 1 266.1665 -12.54
  267.1737 C19H23O+ 1 267.1743 -2.34
  277.1605 C20H21O+ 1 277.1587 6.59
  281.1487 C19H21O2+ 1 281.1536 -17.44
  281.1897 C20H25O+ 1 281.19 -0.89
  283.1687 C19H23O2+ 1 283.1693 -2.14
  285.1465 C18H21O3+ 1 285.1485 -7.15
  285.1743 C15H25O5+ 1 285.1697 16.15
  286.1935 C19H26O2+ 1 286.1927 2.57
  295.1642 C20H23O2+ 1 295.1693 -17.29
  299.169 C19H23O3+ 1 299.1642 16.11
  301.1766 C19H25O3+ 1 301.1798 -10.78
  307.1731 C21H23O2+ 1 307.1693 12.67
  311.1619 C20H23O3+ 1 311.1642 -7.25
  312.1707 C20H24O3+ 1 312.172 -4.22
  331.1865 C20H27O4+ 1 331.1904 -11.66
  332.1932 C20H28O4+ 1 332.1982 -15.01
  343.1908 C21H27O4+ 1 343.1904 1.09
  361.201 C21H29O5+ 1 361.201 0.11
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  76.073 31.1 4
  79.0529 75.6 11
  83.0485 91.8 14
  91.0532 365.5 55
  93.0707 155 23
  97.0635 167.2 25
  109.0634 195.6 29
  119.0844 68.2 10
  121.0634 54.4 8
  135.0802 99.2 15
  143.0853 72 10
  143.1269 51 7
  145.0631 171 26
  146.1125 29.1 4
  163.0736 170.1 25
  163.1107 1300 198
  164.1176 169.7 25
  165.0914 29.7 4
  169.0675 197.4 30
  169.1 151.6 23
  182.0717 68.4 10
  185.1286 94.7 14
  187.1105 64.1 9
  197.0919 140 21
  198.1866 82.1 12
  207.0992 109.4 16
  209.1342 151 23
  219.1151 84.1 12
  237.1225 201.1 30
  241.1211 44.2 6
  245.1318 40 6
  247.1442 129 19
  249.1224 70.9 10
  249.1621 113.3 17
  256.1822 137.2 20
  257.1512 88 13
  258.1615 216.3 33
  265.1546 91.6 13
  266.1632 187 28
  267.1737 224.9 34
  277.1605 69.5 10
  281.1487 39.8 6
  281.1897 64 9
  283.1687 106.9 16
  285.1465 62.6 9
  285.1743 26.3 4
  286.1935 153.9 23
  295.1642 51.1 7
  299.169 51 7
  301.1766 391 59
  307.1731 160.6 24
  311.1619 152.1 23
  312.1707 186.9 28
  331.1865 93 14
  332.1932 26 3
  343.1908 693 105
  361.201 6548.5 999
//