MassBank Record: MSBNK-Antwerp_Univ-AN121235
ACCESSION: MSBNK-Antwerp_Univ-AN121235
RECORD_TITLE: 4-((4-(Allyloxy)phenyl)sulfonyl)phenol; LC-ESI-QTOF; MS2; CE: 55eV; 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 55 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1441
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$FOCUSED_ION: PRECURSOR_INTENSITY 78026.49
MS$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$SPLASH: splash10-052f-9600000000-2285885f18b1d80e2ca8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9619 O2S- 1 63.9624 -9.02
82.9961 C4H3S- 1 82.9961 -0.03
91.019 C6H3O- 1 91.0189 1.03
92.0267 C6H4O- 1 92.0268 -0.26
95.013 C5H3O2- 1 95.0139 -9.11
108.0215 C6H4O2- 1 108.0217 -1.4
115.0567 C9H7- 2 115.0553 12.08
128.0623 C10H8- 1 128.0631 -6.54
130.0411 C9H6O- 1 130.0424 -9.87
138.985 C6H3O2S- 1 138.9859 -6.31
139.9927 C6H4O2S- 2 139.9937 -7.7
143.0482 C10H7O- 1 143.0502 -14.19
145.0314 C6H9O2S- 2 145.0329 -9.84
154.0409 C11H6O- 1 154.0424 -10.01
156.0578 C11H8O- 2 156.0581 -1.49
182.039 C12H6O2- 2 182.0373 8.97
183.0439 C12H7O2- 1 183.0452 -6.95
184.051 C12H8O2- 1 184.053 -10.88
198.0332 C12H6O3- 2 198.0322 5.05
199.0402 C12H7O3- 2 199.0401 0.86
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
63.9619 954.9 27
82.9961 222.2 6
91.019 3709.8 107
92.0267 34591.3 999
95.013 321.2 9
108.0215 20436.6 590
115.0567 232 6
128.0623 1728.2 49
130.0411 291.6 8
138.985 821.6 23
139.9927 1161.8 33
143.0482 360.7 10
145.0314 253.5 7
154.0409 342.3 9
156.0578 810.5 23
182.039 379.7 10
183.0439 396.1 11
184.051 296.1 8
198.0332 342 9
199.0402 386.1 11
//