ACCESSION: MSBNK-Antwerp_Univ-AN118308
RECORD_TITLE: Triphenyl phosphate; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1498
AC$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 62961.01
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$SPLASH: splash10-0fb9-9820000000-2983aa82c155cba64bcf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0235 C4H3+ 1 51.0229 12.22
  65.0394 C5H5+ 1 65.0386 11.94
  77.0388 C6H5+ 1 77.0386 2.88
  91.0528 H12O3P+ 2 91.0519 10.2
  93.0328 C6H5O+ 1 93.0335 -7.76
  95.049 C6H7O+ 1 95.0491 -1.96
  139.0553 C11H7+ 2 139.0542 7.49
  150.047 C12H6+ 2 150.0464 3.84
  151.0536 C12H7+ 2 151.0542 -4.21
  152.0618 C12H8+ 2 152.0621 -1.63
  153.0683 C5H14O3P+ 2 153.0675 5.3
  157.0048 C6H6O3P+ 2 157.0049 -1
  168.0563 C12H8O+ 2 168.057 -3.78
  169.0612 C5H14O4P+ 2 169.0624 -7.38
  175.0163 C6H8O4P+ 2 175.0155 4.94
  187.0282 C11H8OP+ 1 187.0307 -13.42
  202.077 C16H10+ 2 202.0777 -3.5
  215.0258 C12H8O2P+ 1 215.0256 0.83
  227.0848 C18H11+ 2 227.0855 -3.3
  228.0922 C18H12+ 1 228.0934 -4.86
  233.0366 C12H10O3P+ 1 233.0362 1.84
  251.0459 C12H12O4P+ 1 251.0468 -3.29
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  51.0235 2361.1 111
  65.0394 332.6 15
  77.0388 21163.6 999
  91.0528 200.5 9
  93.0328 567.6 26
  95.049 967.1 45
  139.0553 200.2 9
  150.047 492.4 23
  151.0536 2471.3 116
  152.0618 11428 539
  153.0683 3607.4 170
  157.0048 267.2 12
  168.0563 5515.6 260
  169.0612 436.7 20
  175.0163 465.1 21
  187.0282 315.9 14
  202.077 667.6 31
  215.0258 2257.8 106
  227.0848 232.9 10
  228.0922 1621 76
  233.0366 269 12
  251.0459 863 40
//