ACCESSION: MSBNK-Antwerp_Univ-AN116602
RECORD_TITLE: Diphenylcresyl phosphate; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1163
AC$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 169561
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$SPLASH: splash10-0006-0009000000-91bea018beb7a8667d7a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0234 C4H3+ 1 51.0229 9.87
  65.0398 C5H5+ 1 65.0386 18.65
  77.0385 C6H5+ 1 77.0386 -0.48
  91.0543 C7H7+ 1 91.0542 1.07
  99.0223 C8H3+ 2 99.0229 -6.4
  141.07 C11H9+ 2 141.0699 1.14
  151.0545 C12H7+ 2 151.0542 1.98
  152.0606 C5H13O3P+ 2 152.0597 6.12
  153.0678 C5H14O3P+ 2 153.0675 2.2
  165.0689 C13H9+ 2 165.0699 -5.66
  166.0786 C13H10+ 2 166.0777 5.65
  167.0853 C13H11+ 2 167.0855 -1.13
  168.0561 C12H8O+ 2 168.057 -5.21
  168.0894 C6H17O3P+ 2 168.091 -9.68
  175.0154 C6H8O4P+ 2 175.0155 -0.37
  182.0715 C13H10O+ 2 182.0726 -6.17
  185.0978 C13H13O+ 2 185.0961 9.17
  202.077 C16H10+ 2 202.0777 -3.32
  215.0247 C12H8O2P+ 1 215.0256 -4.44
  215.0823 C10H16O3P+ 2 215.0832 -4.22
  228.0928 C18H12+ 2 228.0934 -2.37
  229.0411 C13H10O2P+ 1 229.0413 -0.87
  233.039 C19H5+ 2 233.0386 2.01
  234.0357 C15H6O3+ 1 234.0311 19.67
  243.1161 C19H15+ 1 243.1168 -3.06
  247.0521 C13H12O3P+ 1 247.0519 1.13
  251.0448 C12H12O4P+ 2 251.0468 -8.01
  265.0611 C13H14O4P+ 1 265.0624 -4.8
  323.0817 C19H16O3P+ 1 323.0832 -4.4
  341.094 C19H18O4P+ 1 341.0937 0.78
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  51.0234 218.8 1
  65.0398 418 3
  77.0385 553.6 4
  91.0543 1921 15
  99.0223 255.7 1
  141.07 233.5 1
  151.0545 426.5 3
  152.0606 1680.1 13
  153.0678 558 4
  165.0689 1975.4 15
  166.0786 640.5 5
  167.0853 2226.4 17
  168.0561 256.1 2
  168.0894 224.8 1
  175.0154 456.9 3
  182.0715 367.1 2
  185.0978 282.9 2
  202.077 373.6 2
  215.0247 539.6 4
  215.0823 273.4 2
  228.0928 1242.9 9
  229.0411 2024.8 15
  233.039 250.5 1
  234.0357 271.5 2
  243.1161 430.6 3
  247.0521 2354.7 18
  251.0448 603.8 4
  265.0611 1174.6 9
  323.0817 207.2 1
  341.094 127735.2 999
//