ACCESSION: MSBNK-Eawag-EQ01166855
RECORD_TITLE: 8-3-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0002-6920000000-788e52a14381e1899046
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9889 CFO2- 1 62.9888 1.42
  68.9958 CF3- 1 68.9958 -0.06
  92.9959 C3F3- 1 92.9958 1.51
  97.9973 C5F2- 1 97.9974 -0.88
  142.9925 C4F5- 1 142.9926 -0.59
  147.9942 C6F4- 1 147.9942 0.06
  166.9926 C6F5- 1 166.9926 0.21
  178.9923 C7F5- 1 178.9926 -1.36
  197.9904 C7F6- 1 197.991 -2.73
  216.9897 C7F7- 2 216.9894 1.56
  292.9838 C4HF12O- 3 292.9841 -0.96
  366.9792 C10F13- 2 366.9798 -1.53
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  62.9889 402098.8 250
  68.9958 438707.8 273
  92.9959 670926.5 418
  97.9973 862396.4 538
  142.9925 240633.3 150
  147.9942 1600877.9 999
  166.9926 360699.6 225
  178.9923 171449.8 106
  197.9904 1148584.2 716
  216.9897 405340.6 252
  292.9838 469329 292
  366.9792 275424.9 171
//