ACCESSION: MSBNK-Antwerp_Univ-AN119801
RECORD_TITLE: Para-hydroxy triphenyl phosphate; LC-ESI-QTOF; MS2; CE: 5eV; R=7000; [M+H]+
DATE: 2021.08.11
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 1198
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Para-hydroxy triphenyl phosphate
CH$NAME: 4-Hydroxyphenyl diphenyl phosphate
CH$NAME: (4-hydroxyphenyl) diphenyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₅O₅P
CH$EXACT_MASS: 342.0657
CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=C(C=C3)O
CH$IUPAC: InChI=1S/C18H15O5P/c19-15-11-13-18(14-12-15)23-24(20,21-16-7-3-1-4-8-16)22-17-9-5-2-6-10-17/h1-14,19H
CH$LINK: PUBCHEM CID:57058026
CH$LINK: INCHIKEY NOPNBQOZUKISRP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 58804773

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$MASS_SPECTROMETRY: COLLISION_ENERGY 5 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-1488
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.146 min

MS$FOCUSED_ION: BASE_PEAK 343.0735
MS$FOCUSED_ION: PRECURSOR_M/Z 343.073
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 125173.2
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$SPLASH: splash10-0006-0009000000-c2ca0f3cc512fbda6d74
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0375 C6H5+ 1 77.0386 -13.93
  109.0281 C6H5O2+ 1 109.0284 -3.05
  141.0686 C4H14O3P+ 2 141.0675 7.67
  153.0696 C12H9+ 2 153.0699 -1.5
  169.0657 C12H9O+ 2 169.0648 5.12
  215.0254 C12H8O2P+ 1 215.0256 -1.22
  231.0203 C12H8O3P+ 1 231.0206 -1.12
  249.0319 C12H10O4P+ 1 249.0311 3.17
  251.0452 C12H12O4P+ 1 251.0468 -6.12
  267.0377 C12H12O5P+ 1 267.0417 -14.81
  343.0738 C18H16O5P+ 1 343.073 2.36
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  77.0375 234.8 2
  109.0281 856.2 7
  141.0686 332 3
  153.0696 256 2
  169.0657 280.2 2
  215.0254 364.4 3
  231.0203 465.6 4
  249.0319 727.6 6
  251.0452 413.6 3
  267.0377 202.7 1
  343.0738 109085.7 999
//