ACCESSION: MSBNK-Antwerp_Univ-METOX_N103133_D0B8
RECORD_TITLE: 11-Deoxycortisol; 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 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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 76-1697
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.214 min
AC$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$FOCUSED_ION: BASE_PEAK 357.1898
MS$FOCUSED_ION: PRECURSOR_M/Z 405.2283
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 252340
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$SPLASH: splash10-014i-0009000000-43759bf7f44f29d25b6e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  175.074 C11H11O2- 1 175.0765 -14.08
  194.0938 C11H14O3- 1 194.0948 -5.63
  195.084 C14H11O- 2 195.0815 12.51
  209.0831 C11H13O4- 1 209.0819 5.67
  210.0691 C14H10O2- 1 210.0686 2.06
  225.1284 C16H17O- 1 225.1285 -0.41
  242.0362 C17H6O2- 1 242.0373 -4.68
  255.2317 C16H31O2- 1 255.233 -4.79
  283.1674 C19H23O2- 1 283.1704 -10.36
  285.1843 C19H25O2- 1 285.186 -5.82
  286.1968 C19H26O2- 1 286.1938 10.34
  297.1852 C20H25O2- 1 297.186 -2.61
  299.1662 C19H23O3- 1 299.1653 3.15
  300.1683 C19H24O3- 1 300.1731 -15.89
  313.1798 C20H25O3- 1 313.1809 -3.66
  313.2144 C21H29O2- 1 313.2173 -9.28
  314.1739 C16H26O6- 2 314.1735 1.37
  315.1969 C20H27O3- 1 315.1966 0.96
  316.2007 C20H28O3- 1 316.2044 -11.57
  327.1977 C21H27O3- 1 327.1966 3.56
  328.2006 C21H28O3- 1 328.2044 -11.5
  358.1793 C21H26O5- 1 358.1786 1.92
  359.1926 C21H27O5- 1 359.1864 17.38
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  175.074 167.9 5
  194.0938 58.1 1
  195.084 124.8 4
  209.0831 93.6 3
  210.0691 87.2 2
  225.1284 168.8 5
  242.0362 63.9 2
  255.2317 52.4 1
  283.1674 62.3 2
  285.1843 409.5 13
  286.1968 55.8 1
  297.1852 57 1
  299.1662 1805.6 58
  300.1683 356.7 11
  313.1798 192.7 6
  313.2144 65.4 2
  314.1739 50.9 1
  315.1969 30583.6 999
  316.2007 3928.2 128
  327.1977 1298 42
  328.2006 255.4 8
  358.1793 138.1 4
  359.1926 35 1
//