ACCESSION: MSBNK-Antwerp_Univ-AN118312
RECORD_TITLE: Triphenyl phosphate; LC-ESI-QTOF; MS2; CE: 60eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1142
AC$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 55888.34
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$SPLASH: splash10-0ufr-9800000000-7403e6483ab6590823e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0238 C4H3+ 1 51.0229 16.29
  65.038 C5H5+ 1 65.0386 -9.38
  77.0388 C6H5+ 1 77.0386 3.13
  95.0039 C5H4P+ 1 95.0045 -6.1
  115.0532 C9H7+ 2 115.0542 -9.16
  126.0461 C10H6+ 2 126.0464 -2.35
  127.0528 C3H12O3P+ 2 127.0519 7.05
  138.9938 C6H4O2P+ 1 138.9943 -4.04
  139.0546 C11H7+ 2 139.0542 2.51
  141.0702 C11H9+ 2 141.0699 2.61
  150.0452 C5H11O3P+ 2 150.044 7.72
  151.0545 C12H7+ 2 151.0542 1.88
  152.0616 C12H8+ 2 152.0621 -3.28
  153.0661 C5H14O3P+ 2 153.0675 -9.28
  168.0567 C12H8O+ 2 168.057 -1.41
  175.0144 C6H8O4P+ 2 175.0155 -6.38
  202.0746 C9H15O3P+ 2 202.0753 -3.43
  215.0264 C12H8O2P+ 1 215.0256 3.33
  226.076 C11H15O3P+ 2 226.0753 2.87
  227.0804 C11H16O3P+ 2 227.0832 -12.05
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  51.0238 5804.5 302
  65.038 702.6 36
  77.0388 19169.4 999
  95.0039 237.1 12
  115.0532 271.9 14
  126.0461 461.3 24
  127.0528 972.4 50
  138.9938 249.6 13
  139.0546 354.7 18
  141.0702 236.3 12
  150.0452 485.7 25
  151.0545 2312.2 120
  152.0616 12371.2 644
  153.0661 883.8 46
  168.0567 4269 222
  175.0144 556.1 28
  202.0746 523.2 27
  215.0264 382.5 19
  226.076 709.4 36
  227.0804 306.3 15
//