ACCESSION: MSBNK-Eawag-EQ01166853
RECORD_TITLE: 8-3-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 11668

CH$NAME: 8-3-FTCA
CH$NAME: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₅F₁₇O₂
CH$EXACT_MASS: 492.00180914
CH$SMILES: C(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)O
CH$IUPAC: InChI=1S/C11H5F17O2/c12-4(13,2-1-3(29)30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h1-2H2,(H,29,30)
CH$LINK: PUBCHEM CID:2782413
CH$LINK: INCHIKEY JZRCRCFPVAXHHQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2062568

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-522
AC$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 14.771 min

MS$FOCUSED_ION: BASE_PEAK 490.9941
MS$FOCUSED_ION: PRECURSOR_M/Z 490.9945
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$SPLASH: splash10-014i-1019000000-f2ec92814b693a229d53
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9888 CFO2- 1 62.9888 -0.21
  68.9958 CF3- 1 68.9958 1.04
  92.9955 C3F3- 1 92.9958 -2.43
  130.9924 C3F5- 1 130.9926 -1.6
  142.9924 C4F5- 1 142.9926 -0.91
  166.9927 C6F5- 1 166.9926 0.84
  197.9908 C7F6- 1 197.991 -0.73
  216.9893 C7F7- 1 216.9894 -0.41
  297.9838 CHF15- 2 297.9844 -2.15
  316.9829 CHF16- 3 316.9828 0.12
  366.9795 C10F13- 2 366.9798 -0.86
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  62.9888 1672548.1 118
  68.9958 287137.4 20
  92.9955 166761.8 11
  130.9924 212046.2 15
  142.9924 206326.2 14
  166.9927 169538.9 12
  197.9908 464911.2 32
  216.9893 1033279.2 73
  297.9838 1047555.4 74
  316.9829 4259176.5 301
  366.9795 14104259 999
//