ACCESSION: MSBNK-Antwerp_Univ-METOX_N103228_9CB7
RECORD_TITLE: Corticosterone; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1541
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.164 min
AC$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$FOCUSED_ION: BASE_PEAK 405.2295
MS$FOCUSED_ION: PRECURSOR_M/Z 345.2071
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14744
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$SPLASH: splash10-004m-1269000000-e4300abdc4bff06b54e2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.03 C3H5O2- 1 73.0295 6.34
  174.0661 C11H10O2- 1 174.0686 -14.81
  189.0923 C12H13O2- 1 189.0921 0.99
  197.0603 C13H9O2- 1 197.0608 -2.49
  239.9845 C16O3- 1 239.9853 -3.31
  241.1608 C17H21O- 1 241.1598 4.31
  257.1877 C18H25O- 1 257.1911 -13.32
  260.0211 C20H4O- 1 260.0268 -21.7
  291.1697 C21H23O- 1 291.1754 -19.74
  299.2012 C20H27O2- 1 299.2017 -1.57
  309.1865 C21H25O2- 1 309.186 1.45
  327.195 C21H27O3- 1 327.1966 -4.94
  329.1787 C20H25O4- 1 329.1758 8.8
  345.2084 C21H29O4- 1 345.2071 3.65
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  73.03 133.1 325
  174.0661 79.8 194
  189.0923 130.9 319
  197.0603 28.2 69
  239.9845 56.4 137
  241.1608 299.4 731
  257.1877 76.5 186
  260.0211 42.7 104
  291.1697 106.1 259
  299.2012 38.4 93
  309.1865 37.1 90
  327.195 409 999
  329.1787 78.5 191
  345.2084 338.3 826
//