ACCESSION: MSBNK-Antwerp_Univ-AN118304
RECORD_TITLE: Triphenyl phosphate; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1036
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.147 min

MS$FOCUSED_ION: BASE_PEAK 349.0596
MS$FOCUSED_ION: PRECURSOR_M/Z 327.0781
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 41573.42
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$SPLASH: splash10-0fb9-2695000000-8e11820e42ec07ea790c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 0.1
  93.0339 C6H5O+ 1 93.0335 4.46
  95.0488 C6H7O+ 1 95.0491 -3.67
  150.0463 C12H6+ 2 150.0464 -0.66
  151.0531 C12H7+ 2 151.0542 -7.2
  152.0613 C12H8+ 2 152.0621 -5.17
  153.069 C12H9+ 2 153.0699 -5.64
  154.0742 C5H15O3P+ 2 154.0753 -7.57
  168.0564 C12H8O+ 2 168.057 -3.48
  170.0739 C12H10O+ 2 170.0726 7.59
  171.0803 C12H11O+ 2 171.0804 -0.58
  202.0775 C16H10+ 2 202.0777 -1.03
  215.024 C12H8O2P+ 1 215.0256 -7.56
  216.0293 C12H9O2P+ 1 216.0335 -19.2
  227.0862 C18H11+ 2 227.0855 3.09
  228.0924 C18H12+ 1 228.0934 -4.35
  229.1022 C18H13+ 1 229.1012 4.65
  233.0353 C12H10O3P+ 1 233.0362 -4.11
  251.0464 C12H12O4P+ 1 251.0468 -1.33
  327.0779 C18H16O4P+ 1 327.0781 -0.55
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  77.0386 2895.1 331
  93.0339 211.7 24
  95.0488 252.1 28
  150.0463 223.2 25
  151.0531 441 50
  152.0613 3132.2 358
  153.069 4444.8 508
  154.0742 328.4 37
  168.0564 381.4 43
  170.0739 215.3 24
  171.0803 783.1 89
  202.0775 255.7 29
  215.024 5502.8 629
  216.0293 718.6 82
  227.0862 320.4 36
  228.0924 973.3 111
  229.1022 800.4 91
  233.0353 2248 257
  251.0464 3038.4 347
  327.0779 8731.6 999
//