ACCESSION: MSBNK-Eawag-EQ01136805
RECORD_TITLE: Fenson; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-002b-9000000000-a974f98b047f54f05672
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -1.46
  53.0386 C4H5+ 1 53.0386 0.43
  55.018 C3H3O+ 1 55.0178 2.14
  77.0387 C6H5+ 1 77.0386 1.18
  81.0337 C5H5O+ 1 81.0335 2.51
  94.0412 C6H6O+ 1 94.0413 -1.56
  95.0492 C6H7O+ 1 95.0491 0.57
  97.0107 C5H5S+ 1 97.0106 0.61
  98.9997 C5H4Cl+ 1 98.9996 1.03
  125.0059 C6H5OS+ 1 125.0056 2.87
  126.9946 C6H4ClO+ 1 126.9945 0.63
  128.0026 C6H5ClO+ 1 128.0023 1.9
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  51.0229 36204.3 94
  53.0386 311289.5 813
  55.018 13591 35
  77.0387 382119.4 999
  81.0337 28625.4 74
  94.0412 28962.6 75
  95.0492 355123.2 928
  97.0107 71451.4 186
  98.9997 268306.4 701
  125.0059 24552 64
  126.9946 55274.2 144
  128.0026 66849 174
//