ACCESSION: MSBNK-Eawag-EQ01147755
RECORD_TITLE: 5-3-FTCA; LC-ESI-QFT; MS2; CE: 75%; 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 11477

CH$NAME: 5-3-FTCA
CH$NAME: 2H,2H,3H,3H-Perfluorooctanoic acid
CH$NAME: 4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₅F₁₁O₂
CH$EXACT_MASS: 342.01138982
CH$SMILES: C(CC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O
CH$IUPAC: InChI=1S/C8H5F11O2/c9-4(10,2-1-3(20)21)5(11,12)6(13,14)7(15,16)8(17,18)19/h1-2H2,(H,20,21)
CH$LINK: CHEBI 177062
CH$LINK: PUBCHEM CID:14632790
CH$LINK: INCHIKEY ABFCFCPCGMHSRX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15880339

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-369
AC$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 11.644 min

MS$FOCUSED_ION: BASE_PEAK 341.0037
MS$FOCUSED_ION: PRECURSOR_M/Z 341.0041
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$SPLASH: splash10-014i-1490000000-1508767b4ac98ffe36e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9888 CFO2- 1 62.9888 0.58
  97.9974 C5F2- 1 97.9974 0.52
  116.996 C5F3- 1 116.9958 1.87
  142.9928 C4F5- 1 142.9926 1.87
  166.9925 C6F5- 1 166.9926 -0.16
  216.9893 C7F7- 1 216.9894 -0.13
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  62.9888 641097.6 90
  97.9974 357655.7 50
  116.996 342088.6 48
  142.9928 730428.2 102
  166.9925 2790455.5 392
  216.9893 7096098 999
//