ACCESSION: MSBNK-Eawag-EQ01136804
RECORD_TITLE: Fenson; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0fba-9100000000-4981d130e5b300eef4ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.04
  53.0386 C4H5+ 1 53.0386 0.72
  55.0178 C3H3O+ 1 55.0178 -0.36
  77.0386 C6H5+ 1 77.0386 0.78
  81.0336 C5H5O+ 1 81.0335 1.39
  94.0415 C6H6O+ 1 94.0413 2.09
  95.0492 C6H7O+ 1 95.0491 1.05
  97.0108 C5H5S+ 1 97.0106 2.02
  98.9997 C5H4Cl+ 1 98.9996 0.87
  125.0057 C6H5OS+ 1 125.0056 0.98
  126.9946 C6H4ClO+ 1 126.9945 0.81
  128.0025 C6H5ClO+ 1 128.0023 1.3
  141.001 C6H5O2S+ 1 141.0005 3.85
  143.9975 C6H5ClO2+ 1 143.9973 2.02
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  51.0229 8226.3 22
  53.0386 297377.3 807
  55.0178 14662.2 39
  77.0386 344087.8 934
  81.0336 29974.5 81
  94.0415 26930.8 73
  95.0492 367854 999
  97.0108 59689.8 162
  98.9997 154234.7 418
  125.0057 77759.5 211
  126.9946 110897.1 301
  128.0025 56768.2 154
  141.001 23504.6 63
  143.9975 12239.4 33
//