ACCESSION: MSBNK-Eawag-EQ01166255
RECORD_TITLE: 2-ClPFPECA-0-3; 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 11662

CH$NAME: 2-ClPFPECA-0-3
CH$NAME: 2-Chloro-perfluoroethercarboxylate congener 0,3
CH$NAME: 2-[1-[1-[1-(2-chloro-1,1,2,3,3,3-hexafluoropropoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2-difluoroacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄HClF₂₆O₆
CH$EXACT_MASS: 793.904649152
CH$SMILES: C(=O)(C(OC(C(OC(C(OC(C(OC(C(C(F)(F)F)(F)Cl)(F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)O
CH$IUPAC: InChI=1S/C14HClF26O6/c15-3(18,7(22,23)24)11(34,35)47-14(40,41)6(21,10(31,32)33)46-13(38,39)5(20,9(28,29)30)45-12(36,37)4(19,8(25,26)27)44-2(16,17)1(42)43/h(H,42,43)
CH$LINK: PUBCHEM CID:102331878
CH$LINK: INCHIKEY VWBHFMHYSNPDBL-UHFFFAOYSA-N

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 82-830
AC$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 14.493 min

MS$FOCUSED_ION: BASE_PEAK 698.9106
MS$FOCUSED_ION: PRECURSOR_M/Z 792.8974
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$SPLASH: splash10-001i-0910000000-e00ab09f5015b244fb4c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.9631 C2ClF4- 1 134.963 0.52
  134.9874 C2F5O- 1 134.9875 -0.88
  184.9851 C3F7O- 2 184.9843 4.47
  200.9547 C3ClF6O- 1 200.9547 -0.31
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  134.9631 9854427 999
  134.9874 1400186.6 141
  184.9851 611184.2 61
  200.9547 2530546.2 256
//