ACCESSION: MSBNK-Antwerp_Univ-AN116609
RECORD_TITLE: Diphenylcresyl phosphate; LC-ESI-QTOF; MS2; CE: 45eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1312
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.145 min

MS$FOCUSED_ION: BASE_PEAK 363.0757
MS$FOCUSED_ION: PRECURSOR_M/Z 341.0937
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 60835.91
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$SPLASH: splash10-0fr6-9700000000-e90366363ac14a224d8b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0236 C4H3+ 1 51.0229 12.92
  63.0242 C5H3+ 1 63.0229 20.4
  65.0389 C5H5+ 1 65.0386 5.19
  77.0386 C6H5+ 1 77.0386 -0.29
  79.0537 C6H7+ 1 79.0542 -6.88
  91.0543 C7H7+ 1 91.0542 0.73
  95.0494 C6H7O+ 1 95.0491 3.01
  101.036 CH10O3P+ 1 101.0362 -2.1
  107.051 C7H7O+ 1 107.0491 17.51
  115.0552 C9H7+ 1 115.0542 8.78
  133.0195 C8H6P+ 1 133.0202 -5.3
  151.0547 C12H7+ 2 151.0542 2.83
  152.0616 C12H8+ 2 152.0621 -2.95
  153.0666 C5H14O3P+ 2 153.0675 -6.19
  154.016 C7H7O2P+ 1 154.0178 -12.05
  164.06 C6H13O3P+ 2 164.0597 1.93
  165.0693 C13H9+ 2 165.0699 -3.4
  166.0766 C13H10+ 2 166.0777 -6.91
  168.0561 C12H8O+ 2 168.057 -5.02
  181.0644 C13H9O+ 2 181.0648 -1.95
  182.0719 C13H10O+ 2 182.0726 -3.67
  183.0764 C6H16O4P+ 2 183.0781 -9.17
  201.0442 C12H10OP+ 1 201.0464 -10.84
  215.0243 C12H8O2P+ 1 215.0256 -6.19
  226.0772 C11H15O3P+ 2 226.0753 8.11
  227.0844 C18H11+ 2 227.0855 -4.77
  228.0936 C18H12+ 2 228.0934 1.28
  229.0397 C13H10O2P+ 1 229.0413 -6.94
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  51.0236 1716.2 128
  63.0242 330.3 24
  65.0389 6886.3 514
  77.0386 5238.2 391
  79.0537 462.8 34
  91.0543 13369 999
  95.0494 201.3 15
  101.036 269.9 20
  107.051 354 26
  115.0552 204.1 15
  133.0195 230.4 17
  151.0547 680.2 50
  152.0616 9134.7 682
  153.0666 1007 75
  154.016 244.4 18
  164.06 225.1 16
  165.0693 6340.7 473
  166.0766 487.6 36
  168.0561 841.2 62
  181.0644 1545 115
  182.0719 1050.6 78
  183.0764 269.3 20
  201.0442 301.1 22
  215.0243 230.1 17
  226.0772 740.7 55
  227.0844 255.9 19
  228.0936 560.3 41
  229.0397 726.9 54
//