ACCESSION: MSBNK-Eawag-EQ01166653
RECORD_TITLE: HFPO-PeA; 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 11666

CH$NAME: HFPO-PeA
CH$NAME: Perfluoro(2,5,8,11-tetramethyl-3,6,9,12-tetraoxapentadecanoic) acid
CH$NAME: 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅HF₂₉O₆
CH$EXACT_MASS: 827.931006132
CH$SMILES: C(=O)(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)(F)F)F)(F)F)F)O
CH$IUPAC: InChI=1S/C15HF29O6/c16-2(1(45)46,7(22,23)24)47-13(39,40)4(19,9(28,29)30)49-15(43,44)6(21,11(34,35)36)50-14(41,42)5(20,10(31,32)33)48-12(37,38)3(17,18)8(25,26)27/h(H,45,46)
CH$LINK: PUBCHEM CID:19912272
CH$LINK: INCHIKEY IJDRCJGYWUCJTR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10637296

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 86-864
AC$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 14.754 min

MS$FOCUSED_ION: BASE_PEAK 516.9543
MS$FOCUSED_ION: PRECURSOR_M/Z 826.9237
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$SPLASH: splash10-001i-0900000000-4a47aee07f670eb50d7d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  168.9897 C3F7- 1 168.9894 1.85
  184.9842 C3F7O- 1 184.9843 -0.64
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  168.9897 12766.6 179
  184.9842 71038.8 999
//