ACCESSION: MSBNK-Eawag-EQ01146253
RECORD_TITLE: 3-3-FTCA; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]-
DATE: 2024.05.15
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11462

CH$NAME: 3-3-FTCA
CH$NAME: 4,4,5,5,6,6,6-heptafluorohexanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₅F₇O₂
CH$EXACT_MASS: 242.01777694
CH$SMILES: C(CC(C(C(F)(F)F)(F)F)(F)F)C(=O)O
CH$IUPAC: InChI=1S/C6H5F7O2/c7-4(8,2-1-3(14)15)5(9,10)6(11,12)13/h1-2H2,(H,14,15)
CH$LINK: CHEBI 177060
CH$LINK: PUBCHEM CID:2774909
CH$LINK: INCHIKEY ISFKSWMQWIRDNC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2055285

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.326 min

MS$FOCUSED_ION: BASE_PEAK 241.0105
MS$FOCUSED_ION: PRECURSOR_M/Z 241.0105
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1

PK$SPLASH: splash10-02t9-4900000000-d2784df2f3e740fb2c54
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9887 CFO2- 1 62.9888 -0.51
  116.9958 C5F3- 1 116.9958 -0.02
  137.002 C5HF4- 1 137.002 0.15
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  62.9887 109021.7 646
  116.9958 168352.8 999
  137.002 69055.8 409
//