ACCESSION: MSBNK-Eawag-EQ01110008
RECORD_TITLE: Methyl toluene-4-sulfonate; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11100
CH$NAME: Methyl toluene-4-sulfonate
CH$NAME: Methyl p-toluenesulfonate
CH$NAME: methyl 4-methylbenzenesulfonate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H10O3S
CH$EXACT_MASS: 186.0350652
CH$SMILES: COS(=O)(=O)C1=CC=C(C)C=C1
CH$IUPAC: InChI=1S/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3
CH$LINK: CAS 80-48-8
CH$LINK: PUBCHEM CID:6645
CH$LINK: INCHIKEY VUQUOGPMUUJORT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6393
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-212
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.707 min
MS$FOCUSED_ION: BASE_PEAK 187.0421
MS$FOCUSED_ION: PRECURSOR_M/Z 187.0423
MS$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$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-014i-9000000000-45cc97ad774e41a0f657
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.06
  63.023 C5H3+ 1 63.0229 0.66
  65.0386 C5H5+ 1 65.0386 -0.21
  91.0542 C7H7+ 1 91.0542 0.25
  107.0492 C7H7O+ 1 107.0491 0.78
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  51.0229 1354513.4 37
  63.023 2589102.5 72
  65.0386 35896028 999
  91.0542 11258197 313
  107.0492 732169.2 20
//
