ACCESSION: MSBNK-Eawag-EQ01166856
RECORD_TITLE: 8-3-FTCA; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0002-6900000000-dae460e62887d07ded85
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9888 CFO2- 1 62.9888 1
  68.9956 CF3- 1 68.9958 -1.83
  92.9958 C3F3- 1 92.9958 0.28
  97.9974 C5F2- 1 97.9974 0.44
  142.9929 C4F5- 1 142.9926 2.19
  147.9941 C6F4- 1 147.9942 -0.56
  166.9926 C6F5- 1 166.9926 0.11
  178.9927 C7F5- 1 178.9926 0.51
  197.9908 C7F6- 1 197.991 -0.81
  216.9891 C7F7- 1 216.9894 -1.33
  266.9875 C5HF10O- 3 266.9873 0.73
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  62.9888 329323.3 118
  68.9956 468178.2 168
  92.9958 843695.9 304
  97.9974 1485020.9 535
  142.9929 321591.3 115
  147.9941 2772487.2 999
  166.9926 189571.5 68
  178.9927 147436.9 53
  197.9908 643885.8 232
  216.9891 147461.1 53
  266.9875 270725.7 97
//