ACCESSION: MSBNK-Eawag-EQ01166755
RECORD_TITLE: HPFO-HxA; LC-ESI-QFT; MS2; CE: 75%; 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 11667
CH$NAME: HPFO-HxA
CH$NAME: Perfluoro(2,5,8,11,14-pentamethyl-3,6,9,12,15-pentaoxaoctadecanoic) acid
CH$NAME: 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propoxy]propoxy]propoxy]propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18HF35O7
CH$EXACT_MASS: 993.916340072
CH$SMILES: C(=O)(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)(F)F)F)(F)F)F)(F)F)F)O
CH$IUPAC: InChI=1S/C18HF35O7/c19-2(1(54)55,8(26,27)28)56-15(46,47)4(22,10(32,33)34)58-17(50,51)6(24,12(38,39)40)60-18(52,53)7(25,13(41,42)43)59-16(48,49)5(23,11(35,36)37)57-14(44,45)3(20,21)9(29,30)31/h(H,54,55)
CH$LINK: PUBCHEM
CID:74765529
CH$LINK: INCHIKEY
ANKSFLDOVZNXOJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
27474566
AC$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 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 103-1034
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 15.674 min
MS$FOCUSED_ION: BASE_PEAK 682.9402
MS$FOCUSED_ION: PRECURSOR_M/Z 992.9091
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$SPLASH: splash10-014i-0900000000-820630d081c60e540565
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
118.9927 C2F5- 1 118.9926 0.87
168.9893 C3F7- 1 168.9894 -0.13
184.9843 C3F7O- 1 184.9843 -0.15
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
118.9927 4160891.2 999
168.9893 89210.7 21
184.9843 1424308.9 341
//
