ACCESSION: MSBNK-Eawag-EQ00396555
RECORD_TITLE: 4-Methylbenzenesulfonic acid; LC-ESI-QFT; MS2; CE: 75%; 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 3965
CH$NAME: 4-Methylbenzenesulfonic acid
CH$NAME: p-Toluenesulfonic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H8O3S
CH$EXACT_MASS: 172.0194151
CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)O
CH$IUPAC: InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
CH$LINK: CAS 104-15-4
CH$LINK: CHEBI 27849
CH$LINK: KEGG C06677
CH$LINK: PUBCHEM CID:6101
CH$LINK: INCHIKEY JOXIMZWYDAKGHI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5876
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-195
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 2.775 min
MS$FOCUSED_ION: BASE_PEAK 171.0121
MS$FOCUSED_ION: PRECURSOR_M/Z 171.0121
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$SPLASH: splash10-004i-9700000000-fc181bc25e08d78fb8f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.9573 O3S- 1 79.9574 -0.55
  107.0502 C7H7O- 1 107.0502 -0.13
  171.0121 C7H7O3S- 1 171.0121 0.01
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  79.9573 60354328 999
  107.0502 27765474 459
  171.0121 23747336 393
//
