ACCESSION: MSBNK-Antwerp_Univ-AN116601
RECORD_TITLE: Diphenylcresyl phosphate; LC-ESI-QTOF; MS2; CE: 5eV; 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 1166
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Diphenylcresyl phosphate
CH$NAME: Phosphoric acid, 2-methylphenyl diphenyl ester
CH$NAME: (2-methylphenyl) diphenyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₁₇O₄P
CH$EXACT_MASS: 340.0864
CH$SMILES: CC1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3
CH$IUPAC: InChI=1S/C19H17O4P/c1-16-10-8-9-15-19(16)23-24(20,21-17-11-4-2-5-12-17)22-18-13-6-3-7-14-18/h2-15H,1H3
CH$LINK: CAS 5254-12-6
CH$LINK: PUBCHEM CID:520263
CH$LINK: INCHIKEY XMNDMAQKWSQVOV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 453813
CH$LINK: COMPTOX DTXSID70200530

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 65-1362
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.110 min

MS$FOCUSED_ION: BASE_PEAK 341.0943
MS$FOCUSED_ION: PRECURSOR_M/Z 341.0937
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 189453.96
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$SPLASH: splash10-0006-0009000000-ad93b016127be0979746
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.4
  77.0377 C6H5+ 1 77.0386 -11.23
  91.0545 C7H7+ 1 91.0542 3.41
  95.0841 H16O3P+ 2 95.0832 9.89
  152.0613 C12H8+ 2 152.0621 -4.73
  153.0709 C12H9+ 2 153.0699 6.84
  165.0696 C13H9+ 2 165.0699 -1.52
  167.0838 C6H16O3P+ 2 167.0832 3.85
  175.0168 C13H3O+ 2 175.0178 -6.07
  228.0933 C18H12+ 2 228.0934 -0.13
  229.0407 C13H10O2P+ 1 229.0413 -2.47
  247.0523 C13H12O3P+ 1 247.0519 1.71
  265.061 C13H14O4P+ 1 265.0624 -5.55
  323.0836 C19H16O3P+ 1 323.0832 1.29
  341.0944 C19H18O4P+ 1 341.0937 2.05
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  65.0385 495.6 3
  77.0377 324.9 2
  91.0545 1437 9
  95.0841 202 1
  152.0613 2357.3 15
  153.0709 404.5 2
  165.0696 1149 7
  167.0838 779.5 5
  175.0168 332 2
  228.0933 619.4 4
  229.0407 2280.8 15
  247.0523 1283.9 8
  265.061 780.4 5
  323.0836 312.5 2
  341.0944 149970.9 999
//