ACCESSION: MSBNK-Athens_Univ-AU246402
RECORD_TITLE: Triphenylphosphate; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.04.05
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2464

CH$NAME: Triphenylphosphate
CH$NAME: triphenyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₅O₄P
CH$EXACT_MASS: 326.0707956
CH$SMILES: O=P(OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC=CC=C1
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.051 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 327.0779
MS$FOCUSED_ION: PRECURSOR_M/Z 327.0781
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-004i-0009000000-c88c7962fc11a0e829f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  152.0611 C12H8+ 2 152.0621 -5.93
  153.0691 C12H9+ 2 153.0699 -5.13
  171.0793 C12H11O+ 2 171.0804 -6.91
  215.0238 C12H8O2P+ 1 215.0256 -8.58
  228.0928 C18H12+ 1 228.0934 -2.5
  229.1006 C18H13+ 1 229.1012 -2.64
  233.0359 C12H10O3P+ 1 233.0362 -1.18
  234.0384 C11[13]CH10O3P+ 1 234.0401 -7.24
  251.046 C12H12O4P+ 1 251.0468 -2.88
  327.0778 C18H16O4P+ 1 327.0781 -0.79
  328.0806 C17[13]CH16O4P+ 1 328.082 -4.15
  329.0837 C16[13]C2H16O4P+ 1 329.0853 -5.1
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  152.0611 2420 9
  153.0691 5636 21
  171.0793 1860 7
  215.0238 1900 7
  228.0928 1828 6
  229.1006 3468 13
  233.0359 12260 46
  234.0384 1888 7
  251.046 5548 20
  327.0778 265308 999
  328.0806 50776 191
  329.0837 5984 22
//