ACCESSION: MSBNK-Eawag-EQ396556
RECORD_TITLE: p-Toluenesulfonic acid; LC-ESI-QFT; MS2; CE: 90%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 13.508 min

MS$FOCUSED_ION: BASE_PEAK 171.012
MS$FOCUSED_ION: PRECURSOR_M/Z 171.0121
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 545351296
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$SPLASH: splash10-004i-9200000000-fc3d7119cba0b9923f5d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0394 C6H5- 1 77.0397 -4.01
  79.9573 O3S- 1 79.9574 -0.45
  80.9651 HO3S- 1 80.9652 -1.21
  105.0347 C7H5O- 1 105.0346 0.96
  106.0425 C7H6O- 1 106.0424 0.52
  107.0502 C7H7O- 1 107.0502 -0.49
  123.0455 C7H7O2- 1 123.0452 3
  171.012 C7H7O3S- 1 171.0121 -0.76
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  77.0394 906463.7 4
  79.9573 188717616 999
  80.9651 2224382.2 11
  105.0347 1577467.6 8
  106.0425 3469633.5 18
  107.0502 41060064 217
  123.0455 915376.7 4
  171.012 13647816 72
//