ACCESSION: MSBNK-Eawag-EQ363802
RECORD_TITLE: Triphenyl phosphate (TPP); LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3638

CH$NAME: Triphenyl phosphate (TPP)
CH$NAME: Triphenyl phosphate
CH$NAME: Triphenoxyphosphine oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₅O₄P
CH$EXACT_MASS: 326.07080
CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3
CH$IUPAC: InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H
CH$LINK: CAS 115-86-6
CH$LINK: CHEBI 35033
CH$LINK: KEGG C14235
CH$LINK: PUBCHEM CID:8289
CH$LINK: INCHIKEY XZZNDPSIHUTMOC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7988
CH$LINK: COMPTOX DTXSID1021952

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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 35000
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 13.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 327.0775
MS$FOCUSED_ION: PRECURSOR_M/Z 327.0781
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 1.9.6

PK$SPLASH: splash10-004i-0019000000-1d97b72cbc9acf8ad434
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0387 C6H5+ 1 77.0386 1.21
  95.0492 C6H7O+ 1 95.0491 0.41
  98.9842 H4O4P+ 1 98.9842 0.19
  105.0448 C6H5N2+ 1 105.0447 0.72
  152.0619 C12H8+ 1 152.0621 -0.8
  153.07 C12H9+ 1 153.0699 0.54
  171.0805 C12H11O+ 1 171.0804 0.4
  175.0156 C6H8O4P+ 1 175.0155 0.62
  215.0258 C12H8O2P+ 1 215.0256 0.59
  227.0852 C18H11+ 1 227.0855 -1.31
  228.0935 C18H12+ 1 228.0934 0.52
  229.1014 C18H13+ 1 229.1012 0.93
  233.0364 C12H10O3P+ 1 233.0362 0.78
  251.0469 C12H12O4P+ 1 251.0468 0.63
  291.0572 C18H12O2P+ 1 291.0569 0.82
  309.0678 C18H14O3P+ 1 309.0675 0.88
  326.0708 C18H15O4P+ 1 326.0702 1.63
  327.0781 C18H16O4P+ 1 327.0781 0.02
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  77.0387 5061166 5
  95.0492 4205886.5 4
  98.9842 2116795.8 2
  105.0448 1344085.9 1
  152.0619 6968701.5 7
  153.07 36762576 41
  171.0805 10527817 11
  175.0156 2940988.5 3
  215.0258 10514362 11
  227.0852 1127294.6 1
  228.0935 10933366 12
  229.1014 20011046 22
  233.0364 71079320 80
  251.0469 29156738 32
  291.0572 1309910.2 1
  309.0678 6867250.5 7
  326.0708 1052285.4 1
  327.0781 882664832 999
//