ACCESSION: MSBNK-Eawag-EQ01136803
RECORD_TITLE: Fenson; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11368

CH$NAME: Fenson
CH$NAME: (4-chlorophenyl) benzenesulfonate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₉ClO₃S
CH$EXACT_MASS: 267.9961
CH$SMILES: C1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)Cl
CH$IUPAC: InChI=1S/C12H9ClO3S/c13-10-6-8-11(9-7-10)16-17(14,15)12-4-2-1-3-5-12/h1-9H
CH$LINK: CAS 80-38-6
CH$LINK: CHEBI 82160
CH$LINK: KEGG C19030
CH$LINK: PUBCHEM CID:6636
CH$LINK: INCHIKEY SPJOZZSIXXJYBT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6384

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.705 min

MS$FOCUSED_ION: BASE_PEAK 170.0965
MS$FOCUSED_ION: PRECURSOR_M/Z 269.0034
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-004i-9500000000-62db41e8126eb7836619
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0
  77.0386 C6H5+ 1 77.0386 0.09
  81.0335 C5H5O+ 1 81.0335 0.44
  94.0416 C6H6O+ 1 94.0413 3.55
  95.0492 C6H7O+ 1 95.0491 0.41
  97.0107 C5H5S+ 1 97.0106 0.06
  98.9996 C5H4Cl+ 1 98.9996 -0.44
  125.0056 C6H5OS+ 1 125.0056 0.25
  126.9945 C6H4ClO+ 1 126.9945 0.15
  128.0025 C6H5ClO+ 1 128.0023 1.42
  141.0006 C6H5O2S+ 1 141.0005 0.71
  143.9971 C6H5ClO2+ 1 143.9973 -0.95
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  53.0386 219086.9 576
  77.0386 379586 999
  81.0335 21407.5 56
  94.0416 26585.5 69
  95.0492 244537.3 643
  97.0107 32174.4 84
  98.9996 46719.1 122
  125.0056 183061.2 481
  126.9945 158071.2 416
  128.0025 46872.6 123
  141.0006 205046.8 539
  143.9971 20808.6 54
//