ACCESSION: MSBNK-Antwerp_Univ-AN121227
RECORD_TITLE: 4-((4-(Allyloxy)phenyl)sulfonyl)phenol; LC-ESI-QTOF; MS2; CE: 15eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1465
AC$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 303010.2
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$SPLASH: splash10-0002-0290000000-ec7a3f2280db2ff33bb8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0198 C6H3O- 1 91.0189 9.12
  92.0272 C6H4O- 1 92.0268 5.15
  108.0221 C6H4O2- 1 108.0217 4.21
  128.0639 C10H8- 2 128.0631 6.07
  139.9936 C6H4O2S- 2 139.9937 -1.12
  148.0507 C9H8O2- 1 148.053 -15.51
  155.9898 C6H4O3S- 1 155.9887 7.01
  156.0581 C11H8O- 2 156.0581 -0.04
  174.0137 C10H6OS- 2 174.0145 -4.24
  183.0457 C12H7O2- 2 183.0452 3.25
  184.0533 C12H8O2- 2 184.053 1.79
  185.0574 C12H9O2- 1 185.0608 -18.19
  199.0393 C12H7O3- 2 199.0401 -3.63
  220.0195 C11H8O3S- 2 220.02 -1.9
  247.0057 C12H7O4S- 2 247.0071 -5.42
  248.015 C12H8O4S- 2 248.0149 0.63
  249.0172 C15H5O4- 2 249.0193 -8.4
  289.0543 C15H13O4S- 1 289.054 0.85
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  91.0198 800.8 3
  92.0272 1438 6
  108.0221 3693.4 16
  128.0639 935 4
  139.9936 2284.7 10
  148.0507 256.8 1
  155.9898 884.7 4
  156.0581 4015 18
  174.0137 230.5 1
  183.0457 1343.2 6
  184.0533 36138.2 164
  185.0574 934.2 4
  199.0393 557 2
  220.0195 479.9 2
  247.0057 246.4 1
  248.015 219869.5 999
  249.0172 5730.8 26
  289.0543 1242.1 5
//