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MassBank Record: BML01012

Hydrocortisone; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML01012
RECORD_TITLE: Hydrocortisone; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.008

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
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$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.353
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 363
MS$FOCUSED_ION: PRECURSOR_M/Z 363.2166
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0139000000-e29b8df0fb62625700bc
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  119.0852 24 30
  121.0646 81 100
  123.0821 21 26
  201.1317 32 40
  225.1658 22 27
  231.1322 20 25
  241.156 41 51
  243.1715 21 26
  249.1654 23 29
  251.1319 20 25
  267.1681 71 88
  267.1905 25 31
  269.1835 26 32
  281.1842 25 31
  291.1538 21 26
  291.1834 28 35
  297.1805 60 74
  309.1841 70 87
  327.1823 26 32
  327.201 119 147
  345.204 75 93
  363.2149 806 999
//

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