ACCESSION: MSBNK-Eawag-EQ01166854
RECORD_TITLE: 8-3-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-014i-3329000000-d011240f5ff4d31b6f98
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9889 CFO2- 1 62.9888 1.67
  68.9956 CF3- 1 68.9958 -1.72
  92.9959 C3F3- 1 92.9958 1.02
  97.9978 C5F2- 1 97.9974 4.88
  142.9928 C4F5- 1 142.9926 1.87
  147.9943 C6F4- 1 147.9942 0.68
  166.9927 C6F5- 1 166.9926 0.75
  197.9906 C7F6- 1 197.991 -2.04
  216.9893 C7F7- 1 216.9894 -0.13
  266.9868 C5HF10O- 3 266.9873 -2.01
  297.9841 CHF15- 2 297.9844 -0.92
  316.9828 CHF16- 3 316.9828 -0.07
  366.9796 C10F13- 2 366.9798 -0.62
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  62.9889 823264.8 296
  68.9956 524470.3 188
  92.9959 458158.4 164
  97.9978 333819.2 120
  142.9928 349777.6 125
  147.9943 435284.5 156
  166.9927 345877 124
  197.9906 1167501.2 420
  216.9893 746972 268
  266.9868 359676.9 129
  297.9841 525769.8 189
  316.9828 2484254 894
  366.9796 2774703.5 999
//