ACCESSION: MSBNK-Eawag-EQ01136807
RECORD_TITLE: Fenson; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0ufs-9000000000-0355bbc60b592bd8452b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.17
  51.0229 C4H3+ 1 51.0229 -0.12
  53.0386 C4H5+ 1 53.0386 -0.43
  63.023 C5H3+ 1 63.0229 0.5
  65.0385 C5H5+ 1 65.0386 -0.99
  72.9839 C3H2Cl+ 1 72.984 -0.13
  75.0232 C6H3+ 1 75.0229 3.45
  77.0386 C6H5+ 1 77.0386 0.48
  81.0337 C5H5O+ 1 81.0335 2.61
  94.0412 C6H6O+ 1 94.0413 -1.73
  95.0492 C6H7O+ 1 95.0491 0.89
  98.9996 C5H4Cl+ 1 98.9996 -0.28
  128.0025 C6H5ClO+ 1 128.0023 1.42
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  50.0151 20753.5 69
  51.0229 298441 997
  53.0386 121200 405
  63.023 18875.9 63
  65.0385 36595.6 122
  72.9839 152753.3 510
  75.0232 24705.8 82
  77.0386 298879.8 999
  81.0337 6377.5 21
  94.0412 11462.7 38
  95.0492 155776.7 520
  98.9996 202691.2 677
  128.0025 13574 45
//