MassBank Record: LU055105

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4,4`-Sulfonyldiphenol; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+

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

ACCESSION: LU055105
RECORD_TITLE: 4,4`-Sulfonyldiphenol; LC-ESI-QFT; MS2; CE: 75; 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 551
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7085
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7082

CH$NAME: 4,4'-Sulfonyldiphenol
CH$NAME: 4-(4-hydroxyphenyl)sulfonylphenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H10O4S
CH$EXACT_MASS: 250.0300
CH$SMILES: OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H
CH$LINK: CAS 80-09-1
CH$LINK: CHEBI 34372
CH$LINK: KEGG C14216
CH$LINK: PUBCHEM CID:6626
CH$LINK: INCHIKEY VPWNQTHUCYMVMZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6374

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 13.605 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 251.0373
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1362297.875
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$SPLASH: splash10-014i-9300000000-364414a7ac7d4b4c8144
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 1.38
  53.0386 C4H5+ 1 53.0386 1.3
  55.0179 C3H3O+ 1 55.0178 0.53
  61.0107 C2H5S+ 1 61.0106 0.55
  65.0386 C5H5+ 1 65.0386 0.33
  66.0464 C5H6+ 1 66.0464 -0.08
  68.9971 C3HO2+ 1 68.9971 -0.53
  69.0336 C4H5O+ 1 69.0335 1.89
  71.0128 C3H3O2+ 1 71.0128 0.29
  79.0179 C5H3O+ 1 79.0178 0.48
  81.0335 C5H5O+ 1 81.0335 0.59
  83.0128 C4H3O2+ 1 83.0128 0.41
  93.0336 C6H5O+ 1 93.0335 1.63
  94.0414 C6H6O+ 1 94.0413 0.49
  95.0491 C6H7O+ 1 95.0491 -0.46
  97.0284 C5H5O2+ 1 97.0284 0.24
  109.0285 C6H5O2+ 1 109.0284 1.06
  110.0363 C6H6O2+ 1 110.0362 0.26
  111.0441 C6H7O2+ 1 111.0441 0.84
  122.0371 C7H6O2+ 1 122.0362 6.86
  141.0007 C6H5O2S+ 1 141.0005 1.84
  156.9955 C6H5O3S+ 1 156.9954 0.93
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  53.0023 11657.2 11
  53.0386 7020.2 6
  55.0179 16578.3 16
  61.0107 15436.2 15
  65.0386 1004855.2 999
  66.0464 3322.1 3
  68.9971 9254.2 9
  69.0336 2614.4 2
  71.0128 7746.5 7
  79.0179 3791.4 3
  81.0335 68169.8 67
  83.0128 1952 1
  93.0336 23583.4 23
  94.0414 35989.8 35
  95.0491 2274.1 2
  97.0284 4332.3 4
  109.0285 183829.2 182
  110.0363 10521.3 10
  111.0441 271034.5 269
  122.0371 2192.6 2
  141.0007 5814.6 5
  156.9955 7439.7 7
//