ACCESSION: MSBNK-Antwerp_Univ-AN119201
RECORD_TITLE: 3-Hydroxyphenyl diphenyl 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 1192
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: 3-Hydroxyphenyl diphenyl phosphate
CH$NAME: 3-(Diphenoxyphosphinyloxy)phenol
CH$NAME: (3-hydroxyphenyl) diphenyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₅O₅P
CH$EXACT_MASS: 342.0657
CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC(=C3)O
CH$IUPAC: InChI=1S/C18H15O5P/c19-15-8-7-13-18(14-15)23-24(20,21-16-9-3-1-4-10-16)22-17-11-5-2-6-12-17/h1-14,19H
CH$LINK: CAS 105937-68-6
CH$LINK: PUBCHEM CID:10925911
CH$LINK: INCHIKEY AWYVETCHVQGXMB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9101156

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 65-486
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.114 min

MS$FOCUSED_ION: BASE_PEAK 343.0736
MS$FOCUSED_ION: PRECURSOR_M/Z 343.073
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 135374.06
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$SPLASH: splash10-0006-0009000000-72ffef2114458213c61b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0389 C5H5+ 1 65.0386 4.37
  93.0344 C6H5O+ 1 93.0335 9.79
  141.0695 C11H9+ 2 141.0699 -2.61
  153.0682 C5H14O3P+ 2 153.0675 4.7
  169.0633 C5H14O4P+ 2 169.0624 5.37
  184.051 C12H8O2+ 2 184.0519 -4.7
  215.0252 C12H8O2P+ 1 215.0256 -1.87
  215.0851 C17H11+ 2 215.0855 -1.9
  217.1017 C17H13+ 1 217.1012 2.48
  227.0828 C11H16O3P+ 2 227.0832 -1.64
  231.0201 C12H8O3P+ 1 231.0206 -2.06
  233.0343 C12H10O3P+ 1 233.0362 -8.01
  249.0319 C12H10O4P+ 1 249.0311 3.3
  251.0477 C12H12O4P+ 1 251.0468 3.76
  343.0736 C18H16O5P+ 1 343.073 1.73
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  65.0389 941.4 8
  93.0344 381.9 3
  141.0695 955.3 8
  153.0682 266.4 2
  169.0633 325.2 2
  184.051 319.2 2
  215.0252 248.2 2
  215.0851 212.9 1
  217.1017 347.3 2
  227.0828 264.1 2
  231.0201 656 5
  233.0343 293.7 2
  249.0319 483.2 4
  251.0477 668.7 5
  343.0736 116820 999
//