ACCESSION: MSBNK-Eawag-EQ00292201
RECORD_TITLE: 6-2-diPAP; LC-ESI-QFT; MS2; CE: 15%; 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 2922

CH$NAME: 6-2-diPAP
CH$NAME: Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-octanol) hydrogen phosphate
CH$NAME: bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₉F₂₆O₄P
CH$EXACT_MASS: 789.982329118
CH$SMILES: C(COP(=O)(O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
CH$IUPAC: InChI=1S/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44)
CH$LINK: CHEBI 83539
CH$LINK: PUBCHEM CID:14550408
CH$LINK: INCHIKEY ZDYYWMSLMLTXDM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 31045606

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 82-828
AC$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 14.499 min

MS$FOCUSED_ION: BASE_PEAK 111.0206
MS$FOCUSED_ION: PRECURSOR_M/Z 790.9896
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$SPLASH: splash10-0006-0000000900-f06a797816ba1a705a52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  98.9843 H4O4P+ 1 98.9842 1.34
  790.9898 C16H10F26O4P+ 1 790.9896 0.27
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  98.9843 3611.5 3
  790.9898 966644.1 999
//