ACCESSION: MSBNK-Eawag-EQ01166352
RECORD_TITLE: 2-Clpfpeca-1-1; LC-ESI-QFT; MS2; CE: 30%; 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 11663

CH$NAME: 2-Clpfpeca-1-1
CH$NAME: Chloro-perfluoro dimethyl triether undecanoic acid
CH$NAME: 2-[1-[1-(2-chloro-1,1,2,3,3,3-hexafluoropropoxy)-1,2,2,2-tetrafluoroethoxy]-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2-difluoroacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀HClF₁₈O₅
CH$EXACT_MASS: 577.922508772
CH$SMILES: C(=O)(C(OC(C(OC(C(F)(F)F)(OC(C(C(F)(F)F)(F)Cl)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)O
CH$IUPAC: InChI=1S/C10HClF18O5/c11-3(14,5(16,17)18)8(25,26)33-10(29,7(22,23)24)34-9(27,28)4(15,6(19,20)21)32-2(12,13)1(30)31/h(H,30,31)
CH$LINK: PUBCHEM CID:163325054
CH$LINK: INCHIKEY GEXXADHKKGBLLH-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-609
AC$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 12.312 min

MS$FOCUSED_ION: BASE_PEAK 482.9283
MS$FOCUSED_ION: PRECURSOR_M/Z 576.9152
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$SPLASH: splash10-0udi-0190000000-c9636ec516f70f8bff46
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.9875 C2F5O- 1 134.9875 -0.2
  184.9841 C3F7O- 1 184.9843 -1.14
  200.9546 C3ClF6O- 1 200.9547 -0.47
  366.9396 C6ClF12O2- 2 366.9401 -1.15
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  134.9875 362144.4 32
  184.9841 1010382.2 90
  200.9546 11186305 999
  366.9396 162022 14
//