ACCESSION: MSBNK-Antwerp_Univ-METOX_N103328_9C9C
RECORD_TITLE: Cortisone; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]-
DATE: 2022.04.09
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1691
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.214 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 327.16
MS$FOCUSED_ION: PRECURSOR_M/Z 359.1864
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 215994
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$SPLASH: splash10-0080-0910000000-c9216aebc4e9009b50c9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0355 C5H5O- 1 81.0346 11.01
  81.0729 C6H9- 1 81.071 23.53
  98.1525 CH22O4- 1 98.1524 1.88
  101.0396 C8H5- 1 101.0397 -0.81
  109.0668 C7H9O- 1 109.0659 8.42
  111.0821 C7H11O- 1 111.0815 4.98
  113.061 C6H9O2- 1 113.0608 1.68
  122.0377 C7H6O2- 1 122.0373 2.96
  123.0458 C7H7O2- 1 123.0452 5.62
  123.0832 C8H11O- 1 123.0815 13.81
  129.9912 C4H2O5- 1 129.9908 3.53
  130.0654 C6H10O3- 1 130.0635 14.16
  135.0419 C8H7O2- 1 135.0452 -23.75
  136.0528 C8H8O2- 1 136.053 -1.39
  137.0591 C8H9O2- 1 137.0608 -12.68
  143.0933 C4H15O5- 1 143.0925 5.84
  148.0547 C9H8O2- 1 148.053 11.79
  149.0584 C9H9O2- 1 149.0608 -16.04
  149.1168 C7H17O3- 1 149.1183 -9.92
  151.0757 C9H11O2- 1 151.0765 -5.09
  158.0613 C7H10O4- 1 158.0585 17.73
  162.0677 C10H10O2- 1 162.0686 -5.82
  162.1458 C5H22O5- 1 162.1473 -9.04
  163.0739 C10H11O2- 1 163.0765 -15.38
  171.0841 C12H11O- 1 171.0815 15.14
  171.9776 C9O4- 1 171.9802 -14.92
  180.0824 C10H12O3- 1 180.0792 17.85
  181.0477 C9H9O4- 1 181.0506 -16.02
  187.1568 C7H23O5- 1 187.1551 9.17
  192.0032 C16- 2 192.0005 13.83
  195.0853 C14H11O- 1 195.0815 19.22
  223.1443 C17H19- 1 223.1492 -22.08
  224.0113 C13H4O4- 1 224.0115 -1.06
  235.1533 C11H23O5- 2 235.1551 -7.73
  237.1293 C17H17O- 1 237.1285 3.53
  243.1437 C16H19O2- 1 243.1391 19.05
  243.181 C17H23O- 1 243.1754 22.96
  244.1213 C19H16- 1 244.1257 -18.03
  247.072 C17H11O2- 1 247.0765 -17.91
  250.0966 C17H14O2- 1 250.0999 -13.44
  250.1307 C18H18O- 1 250.1363 -22.35
  255.009 C17H3O3- 1 255.0088 0.98
  261.0766 C14H13O5- 2 261.0768 -1.05
  267.1444 C18H19O2- 1 267.1391 20.08
  271.1326 C17H19O3- 1 271.134 -5.15
  277.1824 C17H25O3- 1 277.1809 5.21
  280.1357 C15H20O5- 1 280.1316 14.59
  283.1329 C18H19O3- 1 283.134 -3.69
  286.1365 C21H18O- 1 286.1363 0.48
  292.1743 C17H24O4- 1 292.168 21.5
  310.1711 C17H26O5- 1 310.1786 -24.02
  313.0479 C20H9O4- 1 313.0506 -8.8
  313.0832 C21H13O3- 1 313.087 -12.2
  320.1358 C21H20O3- 1 320.1418 -18.7
  321.0272 C21H5O4- 1 321.0193 24.66
  347.1818 C20H27O5- 1 347.1864 -13.33
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  81.0355 219 347
  81.0729 28.1 44
  98.1525 15 23
  101.0396 13.2 20
  109.0668 167.3 265
  111.0821 111.8 177
  113.061 114.8 182
  122.0377 77.8 123
  123.0458 261.8 415
  123.0832 172.6 274
  129.9912 12 19
  130.0654 18 28
  135.0419 52 82
  136.0528 177.1 281
  137.0591 629 999
  143.0933 15 23
  148.0547 33.7 53
  149.0584 293.8 466
  149.1168 21.6 34
  151.0757 21 33
  158.0613 14 22
  162.0677 180.2 286
  162.1458 30.5 48
  163.0739 194.9 309
  171.0841 43.7 69
  171.9776 13.2 20
  180.0824 26.6 42
  181.0477 298.9 474
  187.1568 16.9 26
  192.0032 15 23
  195.0853 12 19
  223.1443 15 23
  224.0113 12 19
  235.1533 12 19
  237.1293 12 19
  243.1437 110.3 175
  243.181 24.5 38
  244.1213 13 20
  247.072 12.4 19
  250.0966 51.1 81
  250.1307 23.6 37
  255.009 16 25
  261.0766 13 20
  267.1444 12 19
  271.1326 57.2 90
  277.1824 31 49
  280.1357 14 22
  283.1329 73.9 117
  286.1365 53 84
  292.1743 13 20
  310.1711 15 23
  313.0479 16.9 26
  313.0832 15 23
  320.1358 14 22
  321.0272 14 22
  347.1818 13.2 20
//