ACCESSION: MSBNK-Antwerp_Univ-AN121234
RECORD_TITLE: 4-((4-(Allyloxy)phenyl)sulfonyl)phenol; LC-ESI-QTOF; MS2; CE: 50eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-1485
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.148 min

MS$FOCUSED_ION: BASE_PEAK 289.0549
MS$FOCUSED_ION: PRECURSOR_M/Z 289.054
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 52137.92
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$SPLASH: splash10-052f-9500000000-c05b4869d1e779537557
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.962 O2S- 1 63.9624 -6.5
  79.0199 C5H3O- 1 79.0189 11.9
  82.9956 C4H3S- 1 82.9961 -6.08
  91.0193 C6H3O- 1 91.0189 3.48
  92.0268 C6H4O- 1 92.0268 0.8
  108.0216 C6H4O2- 1 108.0217 -0.73
  109.0277 C6H5O2- 1 109.0295 -16.47
  110.991 C5H3OS- 1 110.991 -0.48
  115.0549 C9H7- 1 115.0553 -3.92
  122.9929 C6H3OS- 1 122.991 15.24
  138.9838 C6H3O2S- 1 138.9859 -15.49
  139.9935 C6H4O2S- 2 139.9937 -1.88
  141.0342 C10H5O- 1 141.0346 -2.58
  143.0493 C10H7O- 1 143.0502 -6.55
  171.0436 C11H7O2- 1 171.0452 -8.94
  182.0358 C12H6O2- 1 182.0373 -8.61
  199.0426 C9H11O3S- 2 199.0434 -4.17
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  63.962 659.1 25
  79.0199 209.4 8
  82.9956 201.9 7
  91.0193 1906.4 74
  92.0268 25636 999
  108.0216 13204.7 514
  109.0277 244.2 9
  110.991 608.6 23
  115.0549 654.6 25
  122.9929 245.1 9
  138.9838 376 14
  139.9935 420.9 16
  141.0342 202.6 7
  143.0493 234.1 9
  171.0436 205.8 8
  182.0358 337.8 13
  199.0426 221.5 8
//