ACCESSION: MSBNK-Antwerp_Univ-AN121232
RECORD_TITLE: 4-((4-(Allyloxy)phenyl)sulfonyl)phenol; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-1495
AC$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 110014.13
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$SPLASH: splash10-052f-5900000000-9a264c8d9c010bc48f61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9633 O2S- 1 63.9624 13.08
  82.9967 C4H3S- 1 82.9961 7.22
  91.0188 C6H3O- 1 91.0189 -1.53
  92.027 C6H4O- 1 92.0268 2.85
  95.0124 C5H3O2- 1 95.0139 -15.46
  101.0398 C8H5- 1 101.0397 0.98
  108.0216 C6H4O2- 1 108.0217 -0.61
  110.9905 C5H3OS- 1 110.991 -4.39
  111.9976 C5H4OS- 2 111.9988 -10.71
  115.0525 C9H7- 1 115.0553 -24.71
  127.9938 C5H4O2S- 1 127.9937 0.09
  128.0625 C10H8- 1 128.0631 -4.77
  132.0561 C9H8O- 1 132.0581 -15.09
  138.9847 C6H3O2S- 1 138.9859 -8.67
  139.9937 C6H4O2S- 2 139.9937 -0.34
  143.0502 C10H7O- 2 143.0502 -0.54
  155.0489 C11H7O- 1 155.0502 -8.77
  155.9882 C6H4O3S- 2 155.9887 -3.01
  156.0576 C11H8O- 2 156.0581 -3.15
  158.0385 C10H6O2- 2 158.0373 7.15
  171.0453 C11H7O2- 2 171.0452 0.78
  182.037 C12H6O2- 2 182.0373 -1.61
  183.044 C12H7O2- 2 183.0452 -6.4
  184.0526 C12H8O2- 2 184.053 -2.14
  185.0563 C12H9O2- 1 185.0608 -24.09
  199.0386 C12H7O3- 2 199.0401 -7.39
  248.0159 C12H8O4S- 2 248.0149 3.99
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  63.9633 617.5 22
  82.9967 380.8 13
  91.0188 7660.1 279
  92.027 26176.6 955
  95.0124 204.7 7
  101.0398 306.1 11
  108.0216 27375.7 999
  110.9905 982.9 35
  111.9976 260 9
  115.0525 220.1 8
  127.9938 335.2 12
  128.0625 5300.7 193
  132.0561 226.9 8
  138.9847 2471.6 90
  139.9937 5037.6 183
  143.0502 925.5 33
  155.0489 381.4 13
  155.9882 370.3 13
  156.0576 5793.4 211
  158.0385 256 9
  171.0453 304.2 11
  182.037 337.9 12
  183.044 1628.1 59
  184.0526 7045 257
  185.0563 228.6 8
  199.0386 1324.7 48
  248.0159 597.2 21
//