ACCESSION: MSBNK-Eawag-EQ01147454
RECORD_TITLE: 7-3-FTCA; LC-ESI-QFT; MS2; CE: 60%; 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 11474

CH$NAME: 7-3-FTCA
CH$NAME: 2H,2H,3H,3H-Perfluorodecanoic acid
CH$NAME: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₅F₁₅O₂
CH$EXACT_MASS: 442.0050027
CH$SMILES: C(CC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O
CH$IUPAC: InChI=1S/C10H5F15O2/c11-4(12,2-1-3(26)27)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h1-2H2,(H,26,27)
CH$LINK: CHEBI 177067
CH$LINK: PUBCHEM CID:2783376
CH$LINK: INCHIKEY HLBRGVKRZQSQHB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2063518

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-471
AC$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 13.868 min

MS$FOCUSED_ION: BASE_PEAK 440.9973
MS$FOCUSED_ION: PRECURSOR_M/Z 440.9977
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$SPLASH: splash10-014i-2195000000-c2ac8771e46fac3bbb00
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9887 CFO2- 1 62.9888 -1
  92.9957 C3F3- 1 92.9958 -0.54
  97.9977 C5F2- 1 97.9974 3.94
  116.9958 C5F3- 1 116.9958 0.57
  166.9924 C6F5- 1 166.9926 -0.8
  197.9907 C7F6- 1 197.991 -1.42
  216.9891 C7F7- 1 216.9894 -1.04
  242.9871 C3HF10O- 2 242.9873 -0.94
  266.9861 C8F9- 3 266.9862 -0.13
  316.9829 C9F11- 2 316.983 -0.19
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  62.9887 2966086.5 153
  92.9957 1663384.1 85
  97.9977 460864.4 23
  116.9958 818445.8 42
  166.9924 988217.2 51
  197.9907 2317718.2 119
  216.9891 1019154.3 52
  242.9871 938744 48
  266.9861 19344434 999
  316.9829 12219456 631
//