ACCESSION: MSBNK-Eawag-EQ319951
RECORD_TITLE: Cortisone; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-004i-0009000000-6c22c083c2dfab97a299
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0345 C3H5O- 1 57.0346 -1.37
123.0449 C7H7O2- 1 123.0452 -2.14
125.0607 C7H9O2- 1 125.0608 -1.06
149.0605 C9H9O2- 1 149.0608 -1.83
203.1076 C13H15O2- 1 203.1078 -0.85
299.1652 C19H23O3- 1 299.1653 -0.13
301.1809 C19H25O3- 1 301.1809 -0.19
311.1661 C20H23O3- 1 311.1653 2.54
327.1603 C20H23O4- 1 327.1602 0.27
329.1755 C20H25O4- 1 329.1758 -0.92
341.1754 C21H25O4- 1 341.1758 -1.3
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
57.0345 11425.1 1
123.0449 12348.3 1
125.0607 67160.2 8
149.0605 9256.2 1
203.1076 54644.1 7
299.1652 385808.3 51
301.1809 2287371 305
311.1661 13868.8 1
327.1603 1175785.9 156
329.1755 7482935.5 999
341.1754 364873.3 48
//
