ACCESSION: MSBNK-Eawag-EQ01147802
RECORD_TITLE: 6-2-8-2-diPAP; LC-ESI-QFT; MS2; CE: 30%; 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 11478

CH$NAME: 6-2-8-2-diPAP
CH$NAME: 6:2/8:2 Fluorotelomer phosphate diester
CH$NAME: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl hydrogen phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₉F₃₀O₄P
CH$EXACT_MASS: 889.975941998
CH$SMILES: C(COP(=O)(O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
CH$IUPAC: InChI=1S/C18H9F30O4P/c19-5(20,7(23,24)9(27,28)11(31,32)12(33,34)14(37,38)16(41,42)18(46,47)48)1-3-51-53(49,50)52-4-2-6(21,22)8(25,26)10(29,30)13(35,36)15(39,40)17(43,44)45/h1-4H2,(H,49,50)
CH$LINK: PUBCHEM CID:101536705
CH$LINK: INCHIKEY KHLRYLUKBJEYFH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 73930340

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 92-930
AC$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 15.397 min

MS$FOCUSED_ION: BASE_PEAK 475.2086
MS$FOCUSED_ION: PRECURSOR_M/Z 890.9832
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$SPLASH: splash10-0002-9000000000-021824ce369dc7fd4441
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  98.9842 H4O4P+ 1 98.9842 -0.2
  890.982 C18H10F30O4P+ 1 890.9832 -1.34
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  98.9842 2386283.2 999
  890.982 141713.6 59
//