ACCESSION: MSBNK-Eawag-EQ00292403
RECORD_TITLE: 6-2-PAP; 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 2924

CH$NAME: 6-2-PAP
CH$NAME: Perfluorooctyl phosphate
CH$NAME: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl dihydrogen phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₆F₁₃O₄P
CH$EXACT_MASS: 443.979612162
CH$SMILES: C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
CH$IUPAC: InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24)
CH$LINK: CHEBI 83508
CH$LINK: PUBCHEM CID:14250578
CH$LINK: INCHIKEY FZTRDYSPWWJCOF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 28290256

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475
AC$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 9.545 min

MS$FOCUSED_ION: BASE_PEAK 444.9865
MS$FOCUSED_ION: PRECURSOR_M/Z 444.9869
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$SPLASH: splash10-0002-9000000000-35176791d8f9ef6dd655
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.9735 H2O3P+ 1 80.9736 -0.91
  98.9841 H4O4P+ 1 98.9842 -0.59
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  80.9735 110551.6 11
  98.9841 9460865 999
//