ACCESSION: MSBNK-Antwerp_Univ-METOX_N105344_571D
RECORD_TITLE: Cortisol; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Cl]-
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 1053

CH$NAME: Cortisol
CH$NAME: Hydrocortisone
CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₁H₃₀O₅
CH$EXACT_MASS: 362.2093
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$LINK: CAS 50-23-7
CH$LINK: CHEBI 17650
CH$LINK: KEGG C00735
CH$LINK: LIPIDMAPS LMST02030001
CH$LINK: PUBCHEM CID:5754
CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N
CH$LINK: CHEMSPIDER 5551

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 80-1696
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.189 min
AC$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$FOCUSED_ION: BASE_PEAK 421.2245
MS$FOCUSED_ION: PRECURSOR_M/Z 397.1787
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Cl]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8189
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$SPLASH: splash10-0002-0029000000-1f5ad258d781916680f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.1196 C4H16O- 1 80.1207 -12.68
  220.1456 C8H25ClO4- 2 220.1447 4.28
  250.1023 C17H14O2- 2 250.0999 9.39
  282.1213 C12H23ClO5- 3 282.124 -9.33
  315.1544 C20H24ClO- 2 315.1521 7.3
  335.9617 C21HClO3- 1 335.962 -0.74
  363.0061 C20H8ClO5- 1 363.0066 -1.29
  397.1842 C21H30ClO5- 1 397.1787 13.88
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  80.1196 35.2 86
  220.1456 36.3 89
  250.1023 31.1 76
  282.1213 153.9 378
  315.1544 87.3 214
  335.9617 26.4 64
  363.0061 170.5 419
  397.1842 406.1 999
//