ACCESSION: MSBNK-Eawag-EQ01136809
RECORD_TITLE: Fenson; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0uk9-9000000000-da0002f0b03160062147
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.02
  51.023 C4H3+ 1 51.0229 0.63
  53.0387 C4H5+ 1 53.0386 2.23
  63.023 C5H3+ 1 63.0229 0.87
  65.0385 C5H5+ 1 65.0386 -0.76
  72.984 C3H2Cl+ 1 72.984 1.12
  74.0152 C6H2+ 1 74.0151 1.58
  75.0231 C6H3+ 1 75.0229 2.43
  77.0387 C6H5+ 1 77.0386 1.18
  95.0494 C6H7O+ 1 95.0491 2.9
  98.9994 C5H4Cl+ 1 98.9996 -1.67
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  50.0151 101149.5 260
  51.023 387472.4 999
  53.0387 19797.7 51
  63.023 49262.5 127
  65.0385 30474 78
  72.984 228759.5 589
  74.0152 44369.5 114
  75.0231 42330.8 109
  77.0387 54668.4 140
  95.0494 18396.6 47
  98.9994 28585.8 73
//