ACCESSION: MSBNK-Eawag-EQ396505
RECORD_TITLE: p-Toluenesulfonic acid; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0006-9100000000-3868a600a38bb862654b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.03
  81.0699 C6H9+ 1 81.0699 0.05
  91.0542 C7H7+ 1 91.0542 -0.65
  92.0621 C7H8+ 1 92.0621 0
  93.0698 C7H9+ 1 93.0699 -1.34
  94.0412 C6H6O+ 1 94.0413 -1.18
  107.0492 C7H7O+ 1 107.0491 0.15
  108.0568 C7H8O+ 1 108.057 -1.3
  109.0648 C7H9O+ 1 109.0648 -0.14
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  65.0386 164307 116
  81.0699 18375.1 12
  91.0542 1414402 999
  92.0621 213548.6 150
  93.0698 35167.2 24
  94.0412 15146.7 10
  107.0492 27511 19
  108.0568 24173.7 17
  109.0648 101171.7 71
  119.0603 254530.5 179
//