MassBank Record: LU017251

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4,4`-Sulfonylbis[2-(prop-2-en-1-yl)phenol]; LC-ESI-QFT; MS2; CE: 15; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU017251
RECORD_TITLE: 4,4`-Sulfonylbis[2-(prop-2-en-1-yl)phenol]; LC-ESI-QFT; MS2; CE: 15; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 172
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4162
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4158

CH$NAME: 4,4'-Sulfonylbis[2-(prop-2-en-1-yl)phenol]
CH$NAME: Phenol, 4,4'-sulfonylbis[2-(2-propenyl)-
CH$NAME: 4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H18O4S
CH$EXACT_MASS: 330.0926
CH$SMILES: OC1=C(CC=C)C=C(C=C1)S(=O)(=O)C1=CC(CC=C)=C(O)C=C1
CH$IUPAC: InChI=1S/C18H18O4S/c1-3-5-13-11-15(7-9-17(13)19)23(21,22)16-8-10-18(20)14(12-16)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2
CH$LINK: CAS 41481-66-7
CH$LINK: PUBCHEM CID:833466
CH$LINK: INCHIKEY MTMKZABGIQJAEX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 727854

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.057 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 329.0853
MS$FOCUSED_ION: PRECURSOR_M/Z 329.0853
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 40981038.68652
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 2.99.2

PK$SPLASH: splash10-004i-0009000000-f1859ad69623bd9c9ce3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  132.0589 C9H8O- 1 132.0581 6.06
  197.0286 C9H9O3S- 1 197.0278 3.98
  329.0852 C18H17O4S- 1 329.0853 -0.36
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  132.0589 61368.5 2
  197.0286 36032.1 1
  329.0852 22626298 999
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