ACCESSION: MSBNK-Antwerp_Univ-METOX_N103226_B8BB
RECORD_TITLE: Corticosterone; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1535
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.191 min
AC$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$FOCUSED_ION: BASE_PEAK 405.2289
MS$FOCUSED_ION: PRECURSOR_M/Z 345.2071
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12311
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$SPLASH: splash10-00dj-7955000000-123c13c8cc4d548f2c06
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0279 C3H5O2- 1 73.0295 -21.5
  73.0502 H9O4- 1 73.0506 -6.27
  81.1276 C4H17O- 1 81.1285 -11.35
  84.0211 C4H4O2- 1 84.0217 -6.84
  123.081 C8H11O- 1 123.0815 -4.37
  135.0842 C9H11O- 1 135.0815 19.7
  189.0916 C12H13O2- 1 189.0921 -2.63
  197.096 C14H13O- 1 197.0972 -6.17
  199.1149 C14H15O- 1 199.1128 10.38
  231.1409 C15H19O2- 1 231.1391 8.18
  241.1582 C17H21O- 1 241.1598 -6.61
  283.1659 C19H23O2- 1 283.1704 -15.73
  296.139 C19H20O3- 1 296.1418 -9.31
  309.1846 C21H25O2- 1 309.186 -4.59
  327.1919 C21H27O3- 1 327.1966 -14.32
  345.2011 C21H29O4- 1 345.2071 -17.56
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  73.0279 359.9 999
  73.0502 48 133
  81.1276 42.2 117
  84.0211 71.8 199
  123.081 212 588
  135.0842 77.4 214
  189.0916 105.6 293
  197.096 110.8 307
  199.1149 137.1 380
  231.1409 36.7 101
  241.1582 280.7 779
  283.1659 51.5 143
  296.139 31.5 87
  309.1846 66.3 183
  327.1919 278.4 772
  345.2011 74.3 206
//