ACCESSION: MSBNK-Antwerp_Univ-AN118309
RECORD_TITLE: Triphenyl phosphate; LC-ESI-QTOF; MS2; CE: 45eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1286
AC$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 56086.65
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$SPLASH: splash10-0fb9-9810000000-c7239309a0f3df35052d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0232 C4H3+ 1 51.0229 4.72
  64.9777 H2O2P+ 1 64.9787 -14.55
  65.039 C5H5+ 1 65.0386 5.79
  77.0387 C6H5+ 1 77.0386 1.54
  78.0449 C6H6+ 1 78.0464 -18.94
  95.0494 C6H7O+ 1 95.0491 2.83
  115.0515 C2H12O3P+ 2 115.0519 -3.11
  122.0154 C10H2+ 2 122.0151 2.44
  127.0544 C10H7+ 2 127.0542 1.18
  138.9938 C6H4O2P+ 1 138.9943 -3.99
  141.0714 C11H9+ 1 141.0699 11.1
  151.0537 C12H7+ 2 151.0542 -3.32
  152.0616 C12H8+ 2 152.0621 -3.29
  153.0685 C5H14O3P+ 2 153.0675 6.77
  157.0034 C6H6O3P+ 2 157.0049 -9.79
  159.0358 C10H8P+ 1 159.0358 -0.35
  168.0561 C12H8O+ 2 168.057 -5.19
  175.0154 C6H8O4P+ 2 175.0155 -0.23
  187.0297 C11H8OP+ 1 187.0307 -5.46
  202.0778 C16H10+ 2 202.0777 0.27
  215.0255 C12H8O2P+ 1 215.0256 -0.54
  216.0286 C12H9O2P+ 1 216.0335 -22.56
  226.078 C18H10+ 2 226.0777 1.17
  227.0833 C11H16O3P+ 2 227.0832 0.75
  228.0911 C18H12+ 1 228.0934 -9.81
  251.0457 C12H12O4P+ 1 251.0468 -4.34
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  51.0232 2849.3 146
  64.9777 201.9 10
  65.039 535.1 27
  77.0387 19427.1 999
  78.0449 228.4 11
  95.0494 654 33
  115.0515 258.5 13
  122.0154 229.7 11
  127.0544 556.6 28
  138.9938 414.2 21
  141.0714 287.7 14
  151.0537 1485 76
  152.0616 10202.8 524
  153.0685 2090.4 107
  157.0034 376.6 19
  159.0358 265.1 13
  168.0561 5072.1 260
  175.0154 578.8 29
  187.0297 285.1 14
  202.0778 703.1 36
  215.0255 1603.6 82
  216.0286 215.9 11
  226.078 619.1 31
  227.0833 404 20
  228.0911 932.4 47
  251.0457 463 23
//