ACCESSION: MSBNK-Antwerp_Univ-AN121230
RECORD_TITLE: 4-((4-(Allyloxy)phenyl)sulfonyl)phenol; LC-ESI-QTOF; MS2; CE: 30eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1499
AC$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 174863.63
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$SPLASH: splash10-053r-1910000000-5ad4d9574d8a0a7ba2cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0243 C4H3- 1 51.024 5.05
  63.963 O2S- 1 63.9624 9.08
  82.9962 C4H3S- 1 82.9961 1.28
  91.0192 C6H3O- 1 91.0189 2.93
  92.0268 C6H4O- 1 92.0268 0.78
  93.034 C6H5O- 1 93.0346 -6.82
  108.0219 C6H4O2- 1 108.0217 2.01
  110.9894 C5H3OS- 1 110.991 -14.27
  111.9976 C5H4OS- 2 111.9988 -11.17
  128.0633 C10H8- 2 128.0631 1.4
  138.9851 C6H3O2S- 1 138.9859 -6.27
  139.9938 C6H4O2S- 2 139.9937 0.11
  143.0499 C10H7O- 1 143.0502 -2.34
  155.9892 C6H4O3S- 1 155.9887 3.69
  156.0581 C11H8O- 2 156.0581 -0.07
  157.0628 C11H9O- 1 157.0659 -19.44
  158.0351 C10H6O2- 1 158.0373 -14.1
  171.0467 C11H7O2- 2 171.0452 9.11
  177.0012 C9H5O2S- 2 177.0016 -2.07
  183.0453 C12H7O2- 2 183.0452 0.79
  184.0528 C12H8O2- 2 184.053 -1
  199.0405 C12H7O3- 2 199.0401 2.1
  200.0453 C12H8O3- 1 200.0479 -13.2
  220.02 C11H8O3S- 2 220.02 0.31
  247.0064 C12H7O4S- 2 247.0071 -2.49
  248.0141 C12H8O4S- 2 248.0149 -2.95
  249.0188 C15H5O4- 2 249.0193 -2.04
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  51.0243 257.2 5
  63.963 1236 26
  82.9962 782.3 16
  91.0192 7396.8 160
  92.0268 11596.3 251
  93.034 495.3 10
  108.0219 18969 411
  110.9894 400.1 8
  111.9976 259.5 5
  128.0633 6148.6 133
  138.9851 1696.1 36
  139.9938 9143.9 198
  143.0499 1271.6 27
  155.9892 2108.2 45
  156.0581 16271.3 352
  157.0628 866.3 18
  158.0351 369.8 8
  171.0467 216.7 4
  177.0012 368.9 8
  183.0453 2726.1 59
  184.0528 46063.9 999
  199.0405 3351.3 72
  200.0453 684 14
  220.02 833.1 18
  247.0064 1193.2 25
  248.0141 18180.2 394
  249.0188 824.2 17
//