ACCESSION: MSBNK-Antwerp_Univ-AN118306
RECORD_TITLE: Triphenyl phosphate; LC-ESI-QTOF; MS2; CE: 30eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1122
AC$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 37641.93
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$SPLASH: splash10-0ufr-6950000000-4a11b88a5a41ba4428ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0234 C4H3+ 1 51.0229 10.01
  57.0704 C4H9+ 1 57.0699 8.86
  65.038 C5H5+ 1 65.0386 -8.67
  77.0387 C6H5+ 1 77.0386 1.89
  91.053 H12O3P+ 2 91.0519 12.91
  95.0483 C6H7O+ 1 95.0491 -8.58
  138.9934 C6H4O2P+ 1 138.9943 -6.94
  151.0543 C12H7+ 2 151.0542 0.31
  152.0615 C12H8+ 2 152.0621 -3.47
  153.0687 C5H14O3P+ 2 153.0675 7.7
  168.0566 C12H8O+ 2 168.057 -2.31
  169.0603 C5H14O4P+ 1 169.0624 -12.7
  175.0138 C6H8O4P+ 2 175.0155 -9.6
  202.0797 C16H10+ 2 202.0777 9.69
  215.0249 C12H8O2P+ 1 215.0256 -3.37
  216.0289 C12H9O2P+ 1 216.0335 -21.08
  228.0923 C18H12+ 1 228.0934 -4.45
  229.0969 C18H13+ 1 229.1012 -18.46
  233.0366 C12H10O3P+ 1 233.0362 1.88
  244.0891 C18H12O+ 1 244.0883 3.27
  251.0473 C12H12O4P+ 1 251.0468 1.96
  252.0498 C12H13O4P+ 1 252.0546 -19.01
  327.0764 C18H16O4P+ 1 327.0781 -5.24
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  51.0234 333.8 39
  57.0704 218 25
  65.038 279.3 32
  77.0387 8524.7 999
  91.053 326.6 38
  95.0483 325.8 38
  138.9934 704.6 82
  151.0543 692.1 81
  152.0615 5243.1 614
  153.0687 4669.8 547
  168.0566 1752.2 205
  169.0603 418.5 49
  175.0138 506 59
  202.0797 224.1 26
  215.0249 3738.1 438
  216.0289 242.9 28
  228.0923 1008.8 118
  229.0969 400.2 46
  233.0366 884.5 103
  244.0891 293.1 34
  251.0473 2194.4 257
  252.0498 245.5 28
  327.0764 361.6 42
//