ACCESSION: MSBNK-Antwerp_Univ-AN118302
RECORD_TITLE: Triphenyl phosphate; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1222
AC$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 64438.35
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$SPLASH: splash10-004i-0009000000-d7eee05280a13e9163c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.039 C6H5+ 1 77.0386 5.92
  152.0626 C12H8+ 2 152.0621 3.46
  153.0701 C12H9+ 2 153.0699 1.58
  171.0815 C12H11O+ 2 171.0804 6.2
  202.0776 C16H10+ 2 202.0777 -0.34
  215.0268 C12H8O2P+ 1 215.0256 5.38
  227.0832 C11H16O3P+ 2 227.0832 0.29
  228.0948 C18H12+ 1 228.0934 6.55
  229.1012 C18H13+ 1 229.1012 0.02
  233.036 C12H10O3P+ 1 233.0362 -0.75
  251.0426 C12H12O4P+ 1 251.0468 -16.53
  252.0456 C15H8O4+ 1 252.0417 15.63
  327.0779 C18H16O4P+ 1 327.0781 -0.53
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  77.039 870.1 18
  152.0626 1155.4 24
  153.0701 1068 22
  171.0815 322.2 6
  202.0776 285 5
  215.0268 886.9 18
  227.0832 435 9
  228.0948 507.9 10
  229.1012 756.7 15
  233.036 1422.7 29
  251.0426 790.6 16
  252.0456 200.8 4
  327.0779 47707.3 999
//