ACCESSION: MSBNK-Eawag-EQ01166153
RECORD_TITLE: 2-ClPFPECA-0-2; LC-ESI-QFT; MS2; CE: 45%; 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 11661

CH$NAME: 2-ClPFPECA-0-2
CH$NAME: 2-Chloro-perfluoroethercarboxylate congener 0,2
CH$NAME: 2-[1-[1-(2-chloro-1,1,2,3,3,3-hexafluoropropoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2-difluoroacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁HClF₂₀O₅
CH$EXACT_MASS: 627.919315212
CH$SMILES: C(=O)(C(OC(C(OC(C(OC(C(C(F)(F)F)(F)Cl)(F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)O
CH$IUPAC: InChI=1S/C11HClF20O5/c12-3(15,6(18,19)20)9(27,28)37-11(31,32)5(17,8(24,25)26)36-10(29,30)4(16,7(21,22)23)35-2(13,14)1(33)34/h(H,33,34)
CH$LINK: PUBCHEM CID:102331873
CH$LINK: INCHIKEY JGRBOYAJYKVCOB-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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 65-660
AC$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 12.933 min

MS$FOCUSED_ION: BASE_PEAK 532.9251
MS$FOCUSED_ION: PRECURSOR_M/Z 626.912
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$SPLASH: splash10-0udi-0190000000-c6a33844eec5d0016556
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9958 CF3- 1 68.9958 0.6
  134.963 C2ClF4- 1 134.963 -0.05
  134.9871 C2F5O- 1 134.9875 -2.58
  184.9841 C3F7O- 1 184.9843 -1.05
  200.9547 C3ClF6O- 1 200.9547 -0.39
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  68.9958 781111.1 16
  134.963 1169940.8 24
  134.9871 339317.7 7
  184.9841 6106871 127
  200.9547 47834764 999
//