ACCESSION: MSBNK-Eawag-EQ01146053
RECORD_TITLE: PF369TrOxTrDA; 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 11460

CH$NAME: PF369TrOxTrDA
CH$NAME: Perfluoro-3,6,9-trioxatridecanoic acid
CH$NAME: 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀HF₁₉O₅
CH$EXACT_MASS: 561.952059312
CH$SMILES: C(=O)(C(OC(C(OC(C(OC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
CH$IUPAC: InChI=1S/C10HF19O5/c11-2(12,1(30)31)32-7(22,23)8(24,25)34-10(28,29)9(26,27)33-6(20,21)4(15,16)3(13,14)5(17,18)19/h(H,30,31)
CH$LINK: PUBCHEM CID:2760333
CH$LINK: INCHIKEY GDQLSTSWOFAQNO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2041076

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 59-593
AC$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 12.449 min

MS$FOCUSED_ION: BASE_PEAK 466.958
MS$FOCUSED_ION: PRECURSOR_M/Z 560.9448
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$SPLASH: splash10-001i-0290000000-8b689634701ca0750768
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.9872 C2F5O- 1 134.9875 -2.01
  168.9894 C3F7- 1 168.9894 0.05
  234.9811 C4F9O- 1 234.9811 0.21
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  134.9872 277342.2 15
  168.9894 3809846.8 207
  234.9811 18376458 999
//