ACCESSION: MSBNK-Antwerp_Univ-AN121226
RECORD_TITLE: 4-((4-(Allyloxy)phenyl)sulfonyl)phenol; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-1499
AC$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 310561.67
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$SPLASH: splash10-0002-0090000000-6c0b08103a8233434786
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0187 C6H3O- 1 91.0189 -2.95
  92.0261 C6H4O- 1 92.0268 -7.32
  108.0219 C6H4O2- 1 108.0217 2.47
  139.9942 C6H4O2S- 1 139.9937 3.31
  155.9887 C6H4O3S- 2 155.9887 0.49
  156.0587 C11H8O- 2 156.0581 4.34
  184.0534 C12H8O2- 2 184.053 2.09
  199.036 C12H7O3- 1 199.0401 -20.28
  248.0151 C12H8O4S- 2 248.0149 0.87
  249.0181 C15H5O4- 2 249.0193 -5.02
  289.0543 C15H13O4S- 1 289.054 0.86
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  91.0187 243.2 1
  92.0261 296 1
  108.0219 2213.1 11
  139.9942 423 2
  155.9887 4033.6 20
  156.0587 940.1 4
  184.0534 6178.8 30
  199.036 219.3 1
  248.0151 200898.3 999
  249.0181 7060.8 35
  289.0543 64750.4 321
//