ACCESSION: MSBNK-Antwerp_Univ-AN121225
RECORD_TITLE: 4-((4-(Allyloxy)phenyl)sulfonyl)phenol; LC-ESI-QTOF; MS2; CE: 5eV; R=7000; [M-H]-
DATE: 2021.08.11
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1212
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: 4-((4-(Allyloxy)phenyl)sulfonyl)phenol
CH$NAME: 4-(4-prop-2-enoxyphenyl)sulfonylphenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₄O₄S
CH$EXACT_MASS: 290.0613
CH$SMILES: C=CCOC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)O
CH$IUPAC: InChI=1S/C15H14O4S/c1-2-11-19-13-5-9-15(10-6-13)20(17,18)14-7-3-12(16)4-8-14/h2-10,16H,1,11H2
CH$LINK: CAS 97042-18-7
CH$LINK: PUBCHEM CID:2054598
CH$LINK: INCHIKEY FKZIDBGIZLBDDF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1548693

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$MASS_SPECTROMETRY: COLLISION_ENERGY 5 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-1485
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.132 min

MS$FOCUSED_ION: BASE_PEAK 289.0549
MS$FOCUSED_ION: PRECURSOR_M/Z 289.054
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 341030.27
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 3.1.1

PK$SPLASH: splash10-0002-0090000000-a7221e6955d96722759e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.019 C6H3O- 1 91.0189 0.93
  92.0275 C6H4O- 1 92.0268 8.52
  108.0221 C6H4O2- 1 108.0217 4.31
  128.0617 C10H8- 1 128.0631 -11.02
  139.9925 C6H4O2S- 2 139.9937 -8.76
  143.0516 C10H7O- 2 143.0502 9.63
  155.9891 C6H4O3S- 2 155.9887 2.99
  156.058 C11H8O- 2 156.0581 -0.69
  183.0456 C12H7O2- 2 183.0452 2.55
  184.0531 C12H8O2- 2 184.053 0.89
  247.0081 C12H7O4S- 2 247.0071 4.17
  248.0151 C12H8O4S- 2 248.0149 1
  249.0185 C15H5O4- 2 249.0193 -3.3
  289.0534 C15H13O4S- 1 289.054 -2.17
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  91.019 809.5 2
  92.0275 1650 6
  108.0221 4460.1 16
  128.0617 393.4 1
  139.9925 1173 4
  143.0516 453.1 1
  155.9891 2194.9 8
  156.058 2373.6 8
  183.0456 902.9 3
  184.0531 12433.6 45
  247.0081 454.5 1
  248.0151 273913.1 999
  249.0185 7417.7 27
  289.0534 11327.7 41
//