ACCESSION: MSBNK-Eawag-EQ01136802
RECORD_TITLE: Fenson; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-002f-2900000000-28e69fb45425663b761d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.43
  77.0385 C6H5+ 1 77.0386 -0.41
  94.0413 C6H6O+ 1 94.0413 0.3
  95.0491 C6H7O+ 1 95.0491 -0.15
  97.0104 C5H5S+ 1 97.0106 -2.38
  125.0057 C6H5OS+ 1 125.0056 0.74
  126.0132 C6H6OS+ 1 126.0134 -1.24
  126.9945 C6H4ClO+ 1 126.9945 -0.15
  128.0024 C6H5ClO+ 1 128.0023 0.83
  141.0005 C6H5O2S+ 1 141.0005 0.49
  142.9896 C6H4ClO2+ 1 142.9894 1.5
  143.9971 C6H5ClO2+ 1 143.9973 -0.84
  269.0031 C12H10ClO3S+ 1 269.0034 -1.15
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  53.0386 130588.9 128
  77.0385 193708 190
  94.0413 9615.1 9
  95.0491 157242.5 154
  97.0104 11233.7 11
  125.0057 338146.8 332
  126.0132 12126.2 11
  126.9945 144976.9 142
  128.0024 49837 49
  141.0005 1015831.7 999
  142.9896 19375.7 19
  143.9971 27327.5 26
  269.0031 26081.6 25
//