ACCESSION: MSBNK-Antwerp_Univ-METOX_N103231_D0B8
RECORD_TITLE: Corticosterone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+CH3COO]-
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 74-1650
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.144 min
AC$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$FOCUSED_ION: BASE_PEAK 980.0164
MS$FOCUSED_ION: PRECURSOR_M/Z 405.2283
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 13709
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$SPLASH: splash10-002f-0789000000-8f1c2fa42e81e8fd913a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  132.0225 C8H4O2- 1 132.0217 6.12
  162.1017 C11H14O- 1 162.105 -20.14
  162.1294 C8H18O3- 1 162.1261 20.04
  169.1781 C8H25O3- 1 169.1809 -16.88
  191.1051 C12H15O2- 1 191.1078 -13.86
  238.0656 C15H10O3- 1 238.0635 8.73
  241.1603 C17H21O- 2 241.1598 1.97
  242.1632 C17H22O- 1 242.1676 -18.15
  243.9853 C15O4- 1 243.9802 20.83
  287.0992 C16H15O5- 1 287.0925 23.36
  302.0383 C22H6O2- 1 302.0373 3.09
  315.193 C20H27O3- 1 315.1966 -11.22
  318.0353 C22H6O3- 1 318.0322 9.63
  327.1936 C21H27O3- 1 327.1966 -8.93
  328.1975 C21H28O3- 1 328.2044 -21.06
  345.2031 C21H29O4- 1 345.2071 -11.56
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  132.0225 58.2 327
  162.1017 122.3 687
  162.1294 24.1 135
  169.1781 26 146
  191.1051 99.1 556
  238.0656 23.3 131
  241.1603 121.1 680
  242.1632 52 292
  243.9853 54.4 306
  287.0992 111.6 627
  302.0383 24.6 138
  315.193 18.2 102
  318.0353 29.9 168
  327.1936 177.7 999
  328.1975 53.4 300
  345.2031 90.3 507
//