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MassBank Record: MSBNK-Antwerp_Univ-AN121233

4-((4-(Allyloxy)phenyl)sulfonyl)phenol; LC-ESI-QTOF; MS2; CE: 45eV; R=7000; [M-H]-

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

ACCESSION: MSBNK-Antwerp_Univ-AN121233
RECORD_TITLE: 4-((4-(Allyloxy)phenyl)sulfonyl)phenol; LC-ESI-QTOF; MS2; CE: 45eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1493
AC$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 103323.55
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$SPLASH: splash10-052f-8900000000-b35036f177e6fa2c7770
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9623 O2S- 1 63.9624 -1.81
  82.9958 C4H3S- 1 82.9961 -3.93
  91.0188 C6H3O- 1 91.0189 -1.12
  92.0269 C6H4O- 1 92.0268 1.53
  101.0399 C8H5- 1 101.0397 2.47
  108.0218 C6H4O2- 1 108.0217 0.7
  110.9891 C5H3OS- 1 110.991 -16.92
  111.9989 C5H4OS- 1 111.9988 0.36
  115.055 C9H7- 1 115.0553 -2.89
  128.0631 C10H8- 1 128.0631 -0.48
  138.9851 C6H3O2S- 1 138.9859 -5.78
  139.9938 C6H4O2S- 2 139.9937 0.55
  143.0481 C10H7O- 1 143.0502 -15.24
  155.0481 C11H7O- 1 155.0502 -14.06
  156.0577 C11H8O- 2 156.0581 -2.27
  183.0446 C12H7O2- 2 183.0452 -3.08
  184.0524 C12H8O2- 2 184.053 -3.25
  185.0568 C12H9O2- 1 185.0608 -21.47
  190.0078 C10H6O2S- 2 190.0094 -8.51
  199.0397 C12H7O3- 2 199.0401 -1.94
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  63.9623 924.1 27
  82.9958 1375.8 41
  91.0188 7519.6 225
  92.0269 33360.5 999
  101.0399 387 11
  108.0218 28125.5 842
  110.9891 509.1 15
  111.9989 247.1 7
  115.055 280.2 8
  128.0631 3617.2 108
  138.9851 1695 50
  139.9938 3684.1 110
  143.0481 744.1 22
  155.0481 602.9 18
  156.0577 2856.9 85
  183.0446 695.4 20
  184.0524 2909 87
  185.0568 334.3 10
  190.0078 208.7 6
  199.0397 1267.4 37
//

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