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MassBank Record: MSBNK-Antwerp_Univ-AN121228

4-((4-(Allyloxy)phenyl)sulfonyl)phenol; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Antwerp_Univ-AN121228
RECORD_TITLE: 4-((4-(Allyloxy)phenyl)sulfonyl)phenol; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1495
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.153 min

MS$FOCUSED_ION: BASE_PEAK 289.0548
MS$FOCUSED_ION: PRECURSOR_M/Z 289.054
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 299288.09
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$SPLASH: splash10-0002-0590000000-69630502fb748290f1ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.9966 C4H3S- 1 82.9961 6.07
  91.0186 C6H3O- 1 91.0189 -3.52
  92.0271 C6H4O- 1 92.0268 3.51
  108.0217 C6H4O2- 1 108.0217 0.46
  117.973 C3H2O3S- 1 117.973 0.3
  128.0633 C10H8- 2 128.0631 1.53
  130.0419 C9H6O- 1 130.0424 -3.8
  138.9853 C6H3O2S- 1 138.9859 -4.33
  139.9932 C6H4O2S- 2 139.9937 -3.83
  143.0502 C10H7O- 2 143.0502 0.02
  145.0268 C9H5O2- 1 145.0295 -18.74
  148.0528 C9H8O2- 2 148.053 -1.29
  155.9892 C6H4O3S- 2 155.9887 3.24
  156.0582 C11H8O- 2 156.0581 0.76
  183.0445 C12H7O2- 2 183.0452 -3.78
  184.053 C12H8O2- 2 184.053 0.15
  185.057 C12H9O2- 1 185.0608 -20.71
  199.0397 C12H7O3- 2 199.0401 -1.95
  220.0199 C11H8O3S- 2 220.02 -0.42
  221.0244 C14H5O3- 2 221.0244 0.08
  247.0067 C12H7O4S- 2 247.0071 -1.5
  248.0148 C12H8O4S- 2 248.0149 -0.31
  249.018 C15H5O4- 2 249.0193 -5.53
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  82.9966 415 2
  91.0186 2971.1 18
  92.0271 2764.7 17
  108.0217 9316 58
  117.973 223 1
  128.0633 2713 17
  130.0419 290.7 1
  138.9853 388.8 2
  139.9932 5439.7 34
  143.0502 1404.4 8
  145.0268 271.6 1
  148.0528 219.2 1
  155.9892 1371.4 8
  156.0582 12981.1 81
  183.0445 1722.6 10
  184.053 65797.3 413
  185.057 1623.5 10
  199.0397 1136.2 7
  220.0199 875.3 5
  221.0244 250.7 1
  247.0067 768 4
  248.0148 158863.8 999
  249.018 4551.4 28
//

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