ACCESSION: MSBNK-Antwerp_Univ-AN118303
RECORD_TITLE: Triphenyl phosphate; LC-ESI-QTOF; MS2; CE: 15eV; R=7000; [M+H]+
DATE: 2021.08.09
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1183
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Triphenyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₅O₄P
CH$EXACT_MASS: 326.0708
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$INSTRUMENT: Agilent 6560 QTOF
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 59-1413
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.114 min

MS$FOCUSED_ION: BASE_PEAK 327.078
MS$FOCUSED_ION: PRECURSOR_M/Z 327.0781
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 73249.44
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 3.1.1

PK$SPLASH: splash10-004i-0139000000-e16ca6a4f5b18bd6bc92
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0391 C6H5+ 1 77.0386 6.5
  152.0627 C12H8+ 2 152.0621 4.48
  153.0697 C12H9+ 2 153.0699 -1.21
  168.0578 C12H8O+ 2 168.057 4.85
  171.0799 C12H11O+ 2 171.0804 -3.02
  175.0154 C6H8O4P+ 2 175.0155 -0.21
  201.0698 C16H9+ 2 201.0699 -0.43
  215.0259 C12H8O2P+ 1 215.0256 1.19
  228.0946 C18H12+ 1 228.0934 5.28
  229.0995 C18H13+ 1 229.1012 -7.5
  233.0354 C12H10O3P+ 1 233.0362 -3.43
  251.0456 C12H12O4P+ 1 251.0468 -4.56
  252.0507 C12H13O4P+ 1 252.0546 -15.56
  309.0704 C18H14O3P+ 1 309.0675 9.49
  327.0778 C18H16O4P+ 1 327.0781 -0.89
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  77.0391 2245.1 58
  152.0627 1893.4 48
  153.0697 3792.5 98
  168.0578 474.4 12
  171.0799 801.2 20
  175.0154 461.1 11
  201.0698 228.1 5
  215.0259 5028.5 129
  228.0946 1218.7 31
  229.0995 1842.8 47
  233.0354 3684.5 95
  251.0456 2442.3 63
  252.0507 290.8 7
  309.0704 230.6 5
  327.0778 38649.5 999
//