ACCESSION: MSBNK-Antwerp_Univ-METOX_N103228_9C9C
RECORD_TITLE: Corticosterone; 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 1032

CH$NAME: Corticosterone
CH$NAME: (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₁H₃₀O₄
CH$EXACT_MASS: 346.2144
CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O
CH$IUPAC: InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1
CH$LINK: CAS 50-22-6
CH$LINK: CHEBI 16827
CH$LINK: KEGG C02140
CH$LINK: LIPIDMAPS LMST02030186
CH$LINK: PUBCHEM CID:5753
CH$LINK: INCHIKEY OMFXVFTZEKFJBZ-HJTSIMOOSA-N
CH$LINK: CHEMSPIDER 5550

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 85-1606
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.168 min
AC$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$FOCUSED_ION: BASE_PEAK 405.2302
MS$FOCUSED_ION: PRECURSOR_M/Z 345.2071
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6401
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$SPLASH: splash10-00di-2950000000-ec35fdcc2551c2543bb0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  85.0312 C4H5O2- 1 85.0295 20.36
  117.0704 C9H9- 1 117.071 -4.82
  123.08 C8H11O- 1 123.0815 -12.37
  174.07 C11H10O2- 1 174.0686 7.93
  275.9845 C19O3- 1 275.9853 -2.75
  295.1336 C19H19O3- 1 295.134 -1.2
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  85.0312 111 503
  117.0704 41 186
  123.08 220.1 999
  174.07 183.6 833
  275.9845 129.4 587
  295.1336 148 671
//