ACCESSION: MSBNK-Antwerp_Univ-AN118311
RECORD_TITLE: Triphenyl phosphate; LC-ESI-QTOF; MS2; CE: 55eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1469
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.114 min

MS$FOCUSED_ION: BASE_PEAK 327.0783
MS$FOCUSED_ION: PRECURSOR_M/Z 327.0781
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 47676.6
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$SPLASH: splash10-0ufr-9810000000-dc7854d51a1fbbd73438
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0232 C4H3+ 1 51.0229 6.3
  77.0387 C6H5+ 1 77.0386 1.71
  94.0413 C6H6O+ 1 94.0413 0.11
  95.0485 C6H7O+ 1 95.0491 -6.27
  127.0549 C10H7+ 2 127.0542 5.28
  138.9958 C6H4O2P+ 1 138.9943 10.74
  141.0696 C11H9+ 2 141.0699 -1.95
  150.0474 C12H6+ 2 150.0464 6.37
  151.0545 C12H7+ 2 151.0542 1.68
  152.0617 C12H8+ 2 152.0621 -2.29
  153.0678 C5H14O3P+ 2 153.0675 1.95
  168.0569 C12H8O+ 2 168.057 -0.6
  169.0628 C5H14O4P+ 2 169.0624 2.31
  187.0309 C11H8OP+ 1 187.0307 0.71
  215.0255 C12H8O2P+ 1 215.0256 -0.83
  226.076 C11H15O3P+ 2 226.0753 3.17
  227.0858 C18H11+ 2 227.0855 1.2
  228.0938 C18H12+ 1 228.0934 2.08
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  51.0232 4803.7 307
  77.0387 15597.8 999
  94.0413 267.5 17
  95.0485 592.9 37
  127.0549 775.6 49
  138.9958 353.1 22
  141.0696 382.3 24
  150.0474 220.1 14
  151.0545 1903.4 121
  152.0617 9968.3 638
  153.0678 962.5 61
  168.0569 3374.8 216
  169.0628 227.5 14
  187.0309 828 53
  215.0255 914.3 58
  226.076 860.3 55
  227.0858 458 29
  228.0938 367.9 23
//