ACCESSION: MSBNK-Antwerp_Univ-AN121236
RECORD_TITLE: 4-((4-(Allyloxy)phenyl)sulfonyl)phenol; LC-ESI-QTOF; MS2; CE: 60eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1490
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.148 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 71277.77
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$SPLASH: splash10-052f-9500000000-8ac89e7489a7b2444972
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0244 C4H3- 1 51.024 7.36
  63.9634 O2S- 1 63.9624 15.44
  64.0312 C5H4- 1 64.0318 -10.45
  65.0035 C4HO- 1 65.0033 3.42
  82.9947 C4H3S- 1 82.9961 -17.38
  91.0188 C6H3O- 1 91.0189 -1.43
  92.0269 C6H4O- 1 92.0268 1.45
  108.0215 C6H4O2- 1 108.0217 -1.69
  110.99 C5H3OS- 1 110.991 -9.1
  128.0625 C10H8- 1 128.0631 -5.24
  138.986 C6H3O2S- 1 138.9859 0.33
  139.9934 C6H4O2S- 2 139.9937 -2.75
  143.0498 C10H7O- 1 143.0502 -3.23
  156.0592 C11H8O- 2 156.0581 7.53
  171.0445 C11H7O2- 2 171.0452 -3.59
  182.035 C12H6O2- 1 182.0373 -13
  184.0522 C12H8O2- 2 184.053 -4.02
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  51.0244 526 15
  63.9634 299.9 8
  64.0312 300.6 8
  65.0035 285.8 8
  82.9947 240.4 6
  91.0188 2411.5 69
  92.0269 34652.1 999
  108.0215 17948.3 517
  110.99 281.8 8
  128.0625 805.9 23
  138.986 776.8 22
  139.9934 1351.5 38
  143.0498 738.3 21
  156.0592 308.6 8
  171.0445 370.2 10
  182.035 515.6 14
  184.0522 333.1 9
//