ACCESSION: MSBNK-Antwerp_Univ-AN121229
RECORD_TITLE: 4-((4-(Allyloxy)phenyl)sulfonyl)phenol; LC-ESI-QTOF; MS2; CE: 25eV; 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 25 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1489
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$FOCUSED_ION: PRECURSOR_INTENSITY 211150.92
MS$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$SPLASH: splash10-001j-0940000000-2965af194c6d14ea352c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9631 O2S- 1 63.9624 10.37
82.9962 C4H3S- 1 82.9961 1.14
91.0189 C6H3O- 1 91.0189 -0.34
92.027 C6H4O- 1 92.0268 2.39
108.0217 C6H4O2- 1 108.0217 0.6
110.9917 C5H3OS- 1 110.991 6.36
128.0627 C10H8- 1 128.0631 -3.58
129.0325 C9H5O- 1 129.0346 -16.05
138.9852 C6H3O2S- 1 138.9859 -4.98
139.9937 C6H4O2S- 2 139.9937 -0.11
143.0493 C10H7O- 1 143.0502 -6.53
155.0484 C11H7O- 1 155.0502 -11.72
155.9891 C6H4O3S- 2 155.9887 2.98
156.0578 C11H8O- 2 156.0581 -1.67
158.0362 C10H6O2- 1 158.0373 -7.08
171.0419 C11H7O2- 1 171.0452 -18.84
183.0444 C12H7O2- 2 183.0452 -4.2
184.0532 C12H8O2- 2 184.053 1.36
185.0565 C12H9O2- 1 185.0608 -23.2
199.0392 C12H7O3- 2 199.0401 -4.21
200.049 C12H8O3- 2 200.0479 5.36
220.0198 C11H8O3S- 2 220.02 -0.95
247.0057 C12H7O4S- 2 247.0071 -5.62
248.0151 C12H8O4S- 2 248.0149 0.73
249.018 C15H5O4- 2 249.0193 -5.34
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
63.9631 1344.9 20
82.9962 873.1 13
91.0189 5179 79
92.027 4408 67
108.0217 12657.6 193
110.9917 508.6 7
128.0627 4090 62
129.0325 227.2 3
138.9852 600.9 9
139.9937 7459.1 113
143.0493 828.4 12
155.0484 313.4 4
155.9891 2174.8 33
156.0578 15002.2 229
158.0362 439.1 6
171.0419 305 4
183.0444 2844.4 43
184.0532 65404.8 999
185.0565 2774.5 42
199.0392 1623.1 24
200.049 570.6 8
220.0198 1514.1 23
247.0057 974.7 14
248.0151 55148.5 842
249.018 2015.6 30
//
