ACCESSION: MSBNK-Eawag-EQ01166452
RECORD_TITLE: 2-ClPFPECA-1-2; 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 11664

CH$NAME: 2-ClPFPECA-1-2
CH$NAME: 2-Chloro-perfluoroethercarboxylate congener 1,2
CH$NAME: 2-[1-[1-[1-(2-chloro-1,1,2,3,3,3-hexafluoropropoxy)-1,2,2,2-tetrafluoroethoxy]-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2-difluoroacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃HClF₂₄O₆
CH$EXACT_MASS: 743.907842712
CH$SMILES: C(=O)(C(OC(C(OC(C(OC(C(F)(F)F)(OC(C(C(F)(F)F)(F)Cl)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)O
CH$IUPAC: InChI=1S/C13HClF24O6/c14-3(17,6(20,21)22)10(32,33)43-13(38,9(29,30)31)44-12(36,37)5(19,8(26,27)28)42-11(34,35)4(18,7(23,24)25)41-2(15,16)1(39)40/h(H,39,40)
CH$LINK: PUBCHEM CID:163325035
CH$LINK: INCHIKEY WSUKXTDODKPVPK-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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-779
AC$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 14.092 min

MS$FOCUSED_ION: BASE_PEAK 648.9135
MS$FOCUSED_ION: PRECURSOR_M/Z 742.9006
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$SPLASH: splash10-0uxr-0195100000-1c0f78985f214491afea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.9875 C2F5O- 1 134.9875 0.36
  184.9841 C3F7O- 1 184.9843 -1.22
  200.9546 C3ClF6O- 1 200.9547 -0.69
  316.943 C5ClF10O2- 2 316.9433 -0.9
  366.9396 C6ClF12O2- 3 366.9401 -1.31
  482.9283 C8ClF16O3- 3 482.9286 -0.68
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  134.9875 1948634.5 41
  184.9841 4808406 101
  200.9546 47141944 999
  316.943 14784453 313
  366.9396 13719654 290
  482.9283 6290790 133
//