ACCESSION: MSBNK-Antwerp_Univ-METOX_N103128_B8BB
RECORD_TITLE: 11-Deoxycortisol; 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 1031

CH$NAME: 11-Deoxycortisol
CH$NAME: Reichsteins Substance S
CH$NAME: 17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₁H₃₀O₄
CH$EXACT_MASS: 346.2144
CH$SMILES: CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C
CH$IUPAC: InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3
CH$LINK: CAS 152-58-9
CH$LINK: CHEBI 125417
CH$LINK: PUBCHEM CID:227112
CH$LINK: INCHIKEY WHBHBVVOGNECLV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 197564

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94-1665
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.237 min
AC$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$FOCUSED_ION: BASE_PEAK 357.1895
MS$FOCUSED_ION: PRECURSOR_M/Z 345.2071
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21494
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$SPLASH: splash10-014j-0059000000-8287819aef776ef90371
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  196.1291 C15H16- 1 196.1257 16.88
  271.1707 C18H23O2- 1 271.1704 1.33
  273.1834 C18H25O2- 1 273.186 -9.55
  284.1452 C18H20O3- 1 284.1418 12.06
  286.1897 C19H26O2- 1 286.1938 -14.31
  299.1659 C19H23O3- 1 299.1653 2.05
  300.172 C19H24O3- 1 300.1731 -3.81
  313.1796 C20H25O3- 1 313.1809 -4.28
  315.1951 C20H27O3- 1 315.1966 -4.61
  316.1992 C20H28O3- 1 316.2044 -16.55
  317.0815 C20H13O4- 1 317.0819 -1.29
  327.1983 C21H27O3- 1 327.1966 5.25
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  196.1291 64 67
  271.1707 62 65
  273.1834 192.1 202
  284.1452 14 14
  286.1897 63.4 66
  299.1659 736.8 777
  300.172 29.4 30
  313.1796 85.5 90
  315.1951 946.7 999
  316.1992 263.5 278
  317.0815 79 83
  327.1983 222.2 234
//