ACCESSION: MSBNK-Antwerp_Univ-AN118307
RECORD_TITLE: Triphenyl phosphate; LC-ESI-QTOF; MS2; CE: 35eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1184
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.116 min

MS$FOCUSED_ION: BASE_PEAK 327.0779
MS$FOCUSED_ION: PRECURSOR_M/Z 327.0781
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 55013.87
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$SPLASH: splash10-0fb9-8940000000-863ac8e2ce352b4532be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0234 C4H3+ 1 51.0229 9.47
  65.0391 C5H5+ 1 65.0386 7.65
  77.0387 C6H5+ 1 77.0386 2.04
  93.0339 C6H5O+ 1 93.0335 4.2
  95.0487 C6H7O+ 1 95.0491 -4.66
  127.0541 C10H7+ 2 127.0542 -0.88
  138.9927 C6H4O2P+ 1 138.9943 -11.87
  139.0532 C11H7+ 2 139.0542 -7.51
  141.0663 C4H14O3P+ 1 141.0675 -8.86
  151.0533 C12H7+ 2 151.0542 -6.34
  152.0619 C12H8+ 2 152.0621 -0.79
  153.0694 C12H9+ 2 153.0699 -3.25
  154.0728 C5H15O3P+ 1 154.0753 -16.47
  168.0566 C12H8O+ 2 168.057 -1.96
  169.0624 C5H14O4P+ 2 169.0624 -0.14
  171.0821 C12H11O+ 2 171.0804 9.67
  175.0144 C6H8O4P+ 2 175.0155 -6.24
  187.0309 C11H8OP+ 1 187.0307 0.72
  215.0247 C12H8O2P+ 1 215.0256 -4.18
  227.0855 C18H11+ 2 227.0855 -0.33
  228.0946 C18H12+ 1 228.0934 5.57
  229.0981 C18H13+ 1 229.1012 -13.61
  233.0359 C12H10O3P+ 1 233.0362 -1.26
  251.0468 C12H12O4P+ 1 251.0468 -0.06
  252.0518 C12H13O4P+ 1 252.0546 -10.9
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  51.0234 1393.5 86
  65.0391 350.8 21
  77.0387 16181 999
  93.0339 387.1 23
  95.0487 1477.9 91
  127.0541 256.3 15
  138.9927 288.9 17
  139.0532 222 13
  141.0663 339.2 20
  151.0533 1364.1 84
  152.0619 9179.4 566
  153.0694 3299.4 203
  154.0728 715.1 44
  168.0566 3000.2 185
  169.0624 344.1 21
  171.0821 305.2 18
  175.0144 381.7 23
  187.0309 740.1 45
  215.0247 4276.2 264
  227.0855 498.7 30
  228.0946 1603.9 99
  229.0981 306.9 18
  233.0359 320.7 19
  251.0468 2383.8 147
  252.0518 405.3 25
//