ACCESSION: MSBNK-Eawag-EQ396504
RECORD_TITLE: p-Toluenesulfonic acid; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2021.03.16
AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2019
PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3965

CH$NAME: p-Toluenesulfonic acid
CH$NAME: 4-methylbenzenesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₈O₃S
CH$EXACT_MASS: 172.0194
CH$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$LINK: CHEMSPIDER 5876
CH$LINK: COMPTOX DTXSID0026701

AC$INSTRUMENT: Orbitrap Exploris 240 Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z NA-NA
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis C18 3um, 3.0x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 100/0 at 1.5 min, 5/95 at 18.5 min, 5/95 at 28.5 min, 100/0 at 29 min, 100/0 at 33 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.497 min

MS$FOCUSED_ION: BASE_PEAK 132.9582
MS$FOCUSED_ION: PRECURSOR_M/Z 173.0267
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12440807
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 2.99.4

PK$SPLASH: splash10-0006-9500000000-491d3ff23deaf45ca22a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0387 C5H5+ 1 65.0386 1.26
  67.0541 C5H7+ 1 67.0542 -1.36
  81.0699 C6H9+ 1 81.0699 -0.24
  91.0542 C7H7+ 1 91.0542 -0.06
  92.0621 C7H8+ 1 92.0621 0.66
  93.0698 C7H9+ 1 93.0699 -0.43
  107.0492 C7H7O+ 1 107.0491 0.36
  108.0569 C7H8O+ 1 108.057 -0.53
  109.0646 C7H9O+ 1 109.0648 -1.82
  155.0161 C7H7O2S+ 1 155.0161 0.02
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.0387 43672.5 37
  67.0541 12481.7 10
  81.0699 21768.1 18
  91.0542 1155649.2 999
  92.0621 268725.1 232
  93.0698 78937.8 68
  107.0492 21384.3 18
  108.0569 39103.6 33
  109.0646 179908.1 155
  119.0604 638878 552
  155.0161 43637.8 37
//