ACCESSION: MSBNK-Eawag-EQ319952
RECORD_TITLE: Cortisone; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3199

CH$NAME: Cortisone
CH$NAME: 17,21-Dihydroxypregn-4-ene-3,11,20-trione
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: 360.19367
CH$SMILES: O=C(CO)[C@@]3(O)CC[C@H]2[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4C(=O)C[C@@]23C
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 405.1915
MS$FOCUSED_ION: PRECURSOR_M/Z 359.1864
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-004i-0109000000-48c96b3d1471c5cd6171
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0345 C3H5O- 1 57.0346 -2.08
  59.0138 C2H3O2- 1 59.0139 -0.39
  107.0501 C7H7O- 1 107.0502 -0.92
  109.0658 C7H9O- 1 109.0659 -0.63
  123.0451 C7H7O2- 1 123.0452 -0.19
  123.0815 C8H11O- 1 123.0815 -0.23
  125.0607 C7H9O2- 1 125.0608 -0.5
  135.0815 C9H11O- 1 135.0815 -0.21
  136.0527 C8H8O2- 1 136.053 -2.12
  137.0607 C8H9O2- 1 137.0608 -0.46
  149.0603 C9H9O2- 1 149.0608 -3.38
  151.04 C8H7O3- 1 151.0401 -0.45
  151.0763 C9H11O2- 1 151.0765 -0.75
  161.0971 C11H13O- 1 161.0972 -0.43
  163.0764 C10H11O2- 1 163.0765 -0.39
  165.0919 C10H13O2- 1 165.0921 -0.99
  177.092 C11H13O2- 1 177.0921 -0.81
  179.1077 C11H15O2- 1 179.1078 -0.41
  203.1076 C13H15O2- 1 203.1078 -0.66
  205.1233 C13H17O2- 1 205.1234 -0.55
  257.1546 C17H21O2- 1 257.1547 -0.25
  259.1338 C16H19O3- 1 259.134 -0.69
  259.1693 C17H23O2- 1 259.1704 -4.22
  271.1339 C17H19O3- 1 271.134 -0.4
  283.1704 C19H23O2- 1 283.1704 0.23
  284.1421 C18H20O3- 1 284.1418 0.94
  299.1651 C19H23O3- 1 299.1653 -0.43
  301.181 C19H25O3- 1 301.1809 0.4
  311.1654 C20H23O3- 1 311.1653 0.3
  312.136 C19H20O4- 1 312.1367 -2.17
  326.1523 C20H22O4- 1 326.1524 -0.15
  327.1597 C20H23O4- 1 327.1602 -1.41
  329.1756 C20H25O4- 1 329.1758 -0.65
  341.1755 C21H25O4- 1 341.1758 -0.95
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  57.0345 34682.6 5
  59.0138 6792.6 1
  107.0501 7401.2 1
  109.0658 159740.8 25
  123.0451 67151.4 10
  123.0815 177942.7 28
  125.0607 277662.4 44
  135.0815 72892.9 11
  136.0527 21835.1 3
  137.0607 409095.2 64
  149.0603 63033.3 10
  151.04 6530.3 1
  151.0763 8498 1
  161.0971 10126.7 1
  163.0764 7518.5 1
  165.0919 14124.6 2
  177.092 9296.3 1
  179.1077 93545.7 14
  203.1076 88253.8 14
  205.1233 22602.3 3
  257.1546 173095.8 27
  259.1338 36820.8 5
  259.1693 6946.6 1
  271.1339 88140.4 13
  283.1704 22714.5 3
  284.1421 14660.9 2
  299.1651 76289.5 12
  301.181 1358961 215
  311.1654 702676.8 111
  312.136 10618.9 1
  326.1523 91950.5 14
  327.1597 25903.7 4
  329.1756 6295543.5 999
  341.1755 250829.4 39
//