ACCESSION: MSBNK-Eawag-EQ410859
RECORD_TITLE: Trifluoroacetic acid; LC-ESI-QFT; MS2; CE: 180%; 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 4108

CH$NAME: Trifluoroacetic acid
CH$NAME: 2,2,2-trifluoroacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂HF₃O₂
CH$EXACT_MASS: 113.9929
CH$SMILES: C(=O)(C(F)(F)F)O
CH$IUPAC: InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)
CH$LINK: CAS 76-05-1
CH$LINK: CHEBI 45892
CH$LINK: PUBCHEM CID:6422
CH$LINK: INCHIKEY DTQVDTLACAAQTR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10239201
CH$LINK: COMPTOX DTXSID9041578

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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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 5.553 min

MS$FOCUSED_ION: BASE_PEAK 112.9857
MS$FOCUSED_ION: PRECURSOR_M/Z 112.9856
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 19422478
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$SPLASH: splash10-014i-9000000000-2a12c2808996d8a5f1a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.9957 CF3- 1 68.9958 -0.35
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
68.9957 447317.7 999
//