ACCESSION: MSBNK-Eawag-EQ01147903
RECORD_TITLE: PFHxPA; 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 11479

CH$NAME: PFHxPA
CH$NAME: (Tridecafluorohexyl)phosphonic acid
CH$NAME: 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylphosphonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₂F₁₃O₃P
CH$EXACT_MASS: 399.953397414
CH$SMILES: C(C(C(C(F)(F)P(=O)(O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F
CH$IUPAC: InChI=1S/C6H2F13O3P/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H2,20,21,22)
CH$LINK: PUBCHEM CID:15930820
CH$LINK: INCHIKEY AGCUFKNHQDVTAD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14462444

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-430
AC$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 7.429 min

MS$FOCUSED_ION: BASE_PEAK 132.9581
MS$FOCUSED_ION: PRECURSOR_M/Z 400.9607
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$SPLASH: splash10-0w29-9600100000-604e21a31030647546a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.9787 H2O2P+ 1 64.9787 0.11
  66.9743 FHOP+ 1 66.9744 -1.46
  68.9946 CF3+ 1 68.9947 -0.34
  84.9848 FH3O2P+ 1 84.9849 -1.62
  100.9798 FH3O3P+ 1 100.9798 -0.08
  102.9755 F2H2O2P+ 1 102.9755 0.29
  130.9913 C3F5+ 1 130.9915 -1.04
  400.9604 C6H3F13O3P+ 1 400.9607 -0.71
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  64.9787 487543.5 999
  66.9743 39354.5 80
  68.9946 119123.8 244
  84.9848 42636.4 87
  100.9798 424836.4 870
  102.9755 55384.2 113
  130.9913 16828.5 34
  400.9604 104491.6 214
//