ACCESSION: MSBNK-Eawag-EQ01166857
RECORD_TITLE: 8-3-FTCA; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0002-9700000000-4c6958aedb22b4cc5630
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.996 CF3- 1 68.9958 2.92
  92.9957 C3F3- 1 92.9958 -0.46
  97.9971 C5F2- 1 97.9974 -2.6
  116.9959 C5F3- 1 116.9958 1.61
  147.9941 C6F4- 1 147.9942 -0.35
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  68.996 169913 124
  92.9957 629068.4 461
  97.9971 1046874.8 768
  116.9959 133262.4 97
  147.9941 1361559.8 999
//