ACCESSION: MSBNK-Eawag-EQ01166553
RECORD_TITLE: HFPO-TeA; 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 11665

CH$NAME: HFPO-TeA
CH$NAME: Perfluoro-(2,5,8-trimethyl-3,6,9-trioxadodecanoic)acid
CH$NAME: 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂HF₂₃O₅
CH$EXACT_MASS: 661.945672192
CH$SMILES: C(=O)(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)(F)F)F)O
CH$IUPAC: InChI=1S/C12HF23O5/c13-2(1(36)37,6(18,19)20)38-11(32,33)4(16,8(24,25)26)40-12(34,35)5(17,9(27,28)29)39-10(30,31)3(14,15)7(21,22)23/h(H,36,37)
CH$LINK: PUBCHEM CID:182328
CH$LINK: INCHIKEY HPNULWLLEOKCID-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 158578

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 69-695
AC$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 13.161 min

MS$FOCUSED_ION: BASE_PEAK 350.9691
MS$FOCUSED_ION: PRECURSOR_M/Z 660.9384
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$SPLASH: splash10-00lr-0900000000-829226a79e783dcc5da3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.9923 C2F5- 1 118.9926 -2.46
  168.9899 C3F7- 2 168.9894 3.3
  184.9841 C3F7O- 1 184.9843 -1.14
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  118.9923 202063.5 249
  168.9899 209908 258
  184.9841 810601.2 999
//