ACCESSION: MSBNK-Antwerp_Univ-METOX_N103129_9CB7
RECORD_TITLE: 11-Deoxycortisol; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1632
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.241 min
AC$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$FOCUSED_ION: BASE_PEAK 357.1902
MS$FOCUSED_ION: PRECURSOR_M/Z 345.2071
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 27043
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$SPLASH: splash10-014i-0019000000-e72c7c0cc368b0f5c02c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  85.0281 C4H5O2- 1 85.0295 -16.2
  271.1674 C18H23O2- 1 271.1704 -10.89
  273.1881 C18H25O2- 1 273.186 7.55
  299.1682 C19H23O3- 1 299.1653 9.93
  299.2083 C20H27O2- 1 299.2017 22.34
  300.1692 C19H24O3- 1 300.1731 -13.13
  302.1827 C19H26O3- 1 302.1887 -20.08
  315.1971 C20H27O3- 1 315.1966 1.6
  316.2033 C20H28O3- 1 316.2044 -3.36
  327.1946 C21H27O3- 1 327.1966 -5.96
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  85.0281 122.2 65
  271.1674 88.3 47
  273.1881 92.1 49
  299.1682 115.1 61
  299.2083 18 9
  300.1692 74.6 40
  302.1827 197.6 106
  315.1971 1857.2 999
  316.2033 176.2 94
  327.1946 117 62
//