ACCESSION: MSBNK-Eawag-EQ383653
RECORD_TITLE: Trifluoromethanesulphonic acid; LC-ESI-QFT; MS2; CE: 45%; 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 3836

CH$NAME: Trifluoromethanesulphonic acid
CH$NAME: trifluoromethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: CHF₃O₃S
CH$EXACT_MASS: 149.9598
CH$SMILES: C(F)(F)(F)S(=O)(=O)O
CH$IUPAC: InChI=1S/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)
CH$LINK: CAS 646-58-2
CH$LINK: CHEBI 48511
CH$LINK: PUBCHEM CID:62406
CH$LINK: INCHIKEY ITMCEJHCFYSIIV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 56192
CH$LINK: COMPTOX DTXSID2044397

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 8.397 min

MS$FOCUSED_ION: BASE_PEAK 148.9523
MS$FOCUSED_ION: PRECURSOR_M/Z 148.9526
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 181317808
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$SPLASH: splash10-0002-1900000000-02184164d6d55584514c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.9573 O3S- 1 79.9574 -0.74
  82.9608 FO2S- 1 82.9609 -0.15
  98.9555 FO3S- 1 98.9558 -3.07
  148.9524 CF3O3S- 1 148.9526 -1.1
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  79.9573 19557310 167
  82.9608 1760337.9 15
  98.9555 1294834.6 11
  148.9524 116519848 999
//