ACCESSION: MSBNK-Antwerp_Univ-AN118310
RECORD_TITLE: Triphenyl phosphate; LC-ESI-QTOF; MS2; CE: 50eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1372
AC$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 52760.25
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$SPLASH: splash10-0ufr-9800000000-746b7da5be596d30287f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0233 C4H3+ 1 51.0229 7.97
  65.039 C5H5+ 1 65.0386 6.09
  75.0224 C6H3+ 1 75.0229 -6.52
  77.0386 C6H5+ 1 77.0386 0.82
  115.0515 C2H12O3P+ 2 115.0519 -3.1
  126.0454 C10H6+ 2 126.0464 -8.05
  127.0541 C10H7+ 2 127.0542 -0.62
  138.9964 C6H4O2P+ 1 138.9943 14.74
  139.0518 C4H12O3P+ 2 139.0519 -0.33
  150.045 C5H11O3P+ 2 150.044 6.72
  151.0548 C12H7+ 2 151.0542 3.57
  152.0614 C12H8+ 2 152.0621 -4.57
  153.066 C5H14O3P+ 1 153.0675 -10.09
  168.0558 C12H8O+ 2 168.057 -6.64
  175.013 C6H8O4P+ 1 175.0155 -14.06
  187.0307 C11H8OP+ 1 187.0307 -0.25
  188.0586 C8H13O3P+ 2 188.0597 -5.83
  202.0795 C16H10+ 2 202.0777 8.69
  215.0232 C12H8O2P+ 1 215.0256 -11.13
  226.0773 C18H10+ 2 226.0777 -1.87
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  51.0233 6016.1 376
  65.039 559.4 35
  75.0224 320.3 20
  77.0386 15959 999
  115.0515 300.8 18
  126.0454 1002.3 62
  127.0541 491.3 30
  138.9964 228.7 14
  139.0518 386.8 24
  150.045 525.1 32
  151.0548 2260.6 141
  152.0614 11982.8 750
  153.066 1235.2 77
  168.0558 2872.3 179
  175.013 209.1 13
  187.0307 276 17
  188.0586 208.5 13
  202.0795 219.9 13
  215.0232 556.8 34
  226.0773 1144.2 71
//