ACCESSION: MSBNK-Antwerp_Univ-AN121231
RECORD_TITLE: 4-((4-(Allyloxy)phenyl)sulfonyl)phenol; LC-ESI-QTOF; MS2; CE: 35eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-1494
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.155 min

MS$FOCUSED_ION: BASE_PEAK 289.055
MS$FOCUSED_ION: PRECURSOR_M/Z 289.054
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 136991.07
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$SPLASH: splash10-0a5c-3900000000-14cb7795ef2538f60888
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.9816 C2HS- 1 56.9804 19.71
  63.9636 O2S- 1 63.9624 18.38
  82.9957 C4H3S- 1 82.9961 -4.9
  91.0189 C6H3O- 1 91.0189 -0.49
  92.0268 C6H4O- 1 92.0268 0.92
  101.0404 C8H5- 1 101.0397 7.6
  108.0219 C6H4O2- 1 108.0217 1.62
  110.9906 C5H3OS- 1 110.991 -3.35
  111.9985 C5H4OS- 1 111.9988 -2.68
  115.054 C9H7- 1 115.0553 -11.75
  128.0628 C10H8- 1 128.0631 -2.39
  129.068 C10H9- 1 129.071 -22.94
  130.0417 C9H6O- 1 130.0424 -5.39
  138.9859 C6H3O2S- 1 138.9859 -0.36
  139.9939 C6H4O2S- 1 139.9937 0.93
  140.9982 C9HO2- 2 140.9982 -0.31
  143.0508 C10H7O- 2 143.0502 4.09
  155.9875 C6H4O3S- 2 155.9887 -7.52
  156.0575 C11H8O- 1 156.0581 -3.53
  172.0526 C11H8O2- 2 172.053 -2.35
  173.0035 C13HO- 2 173.0033 1.29
  183.045 C12H7O2- 2 183.0452 -0.89
  184.0527 C12H8O2- 2 184.053 -1.43
  199.039 C12H7O3- 2 199.0401 -5.13
  220.0206 C11H8O3S- 2 220.02 2.79
  248.0138 C12H8O4S- 2 248.0149 -4.43
  249.0169 C15H5O4- 2 249.0193 -9.87
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  56.9816 245.3 9
  63.9636 349.8 14
  82.9957 1129.4 45
  91.0189 9794.6 393
  92.0268 20794.7 834
  101.0404 279.8 11
  108.0219 24892.6 999
  110.9906 907.2 36
  111.9985 270.5 10
  115.054 396.4 15
  128.0628 6895.7 276
  129.068 428.4 17
  130.0417 222.8 8
  138.9859 2290.3 91
  139.9939 6315.9 253
  140.9982 377.1 15
  143.0508 924.3 37
  155.9875 1005.9 40
  156.0575 10418.9 418
  172.0526 270.7 10
  173.0035 243.4 9
  183.045 2566.4 102
  184.0527 22052.2 885
  199.039 2305.5 92
  220.0206 408.8 16
  248.0138 4233.3 169
  249.0169 472.1 18
//