ACCESSION: MSBNK-Athens_Univ-AU280901
RECORD_TITLE: Hydrocortisone; LC-ESI-QTOF; MS2; CE: 10 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 2809
CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CH$NAME: Cortisol
CH$NAME: Hydrocortisone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H30O5
CH$EXACT_MASS: 362.20932
CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
CH$IUPAC: InChI=1S/C21H30O5/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/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
CH$LINK: CAS
50-23-7 80562-38-5
CH$LINK: CHEBI
17650
CH$LINK: CHEMSPIDER
5551
CH$LINK: COMPTOX
DTXSID7020714
CH$LINK: HMDB
HMDB00063
CH$LINK: INCHIKEY
JYGXADMDTFJGBT-VWUMJDOOSA-N
CH$LINK: KEGG
C00735
CH$LINK: LIPIDMAPS
LMST02030001
CH$LINK: NIKKAJI
J1.908I
CH$LINK: PUBCHEM
CID:5754
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 7.804 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$FOCUSED_ION: BASE_PEAK 363.2165
MS$FOCUSED_ION: PRECURSOR_M/Z 363.2166
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-0009000000-589b48af0e79e29f2967
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.0636 C8H9O+ 1 121.0648 -10.02
267.1745 C19H23O+ 1 267.1743 0.69
303.1947 C19H27O3+ 1 303.1955 -2.64
304.1991 C18[13]CH27O3+ 1 304.1994 -0.77
309.1832 C21H25O2+ 1 309.1849 -5.64
327.1948 C21H27O3+ 1 327.1955 -1.9
328.1962 C20[13]CH27O3+ 1 328.1994 -9.52
345.2071 C21H29O4+ 1 345.206 3
361.2011 C21H29O5+ 1 361.201 0.5
363.217 C21H31O5+ 1 363.2166 1.12
364.22 C20[13]CH31O5+ 1 364.2205 -1.44
365.2221 C19[13]C2H31O5+ 1 365.2239 -4.95
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
121.0636 836 5
267.1745 1148 7
303.1947 15060 96
304.1991 4280 27
309.1832 1960 12
327.1948 3432 21
328.1962 788 5
345.2071 2204 14
361.2011 1664 10
363.217 156456 999
364.22 33356 212
365.2221 6000 38
//
