ACCESSION: MSBNK-Antwerp_Univ-AN116603
RECORD_TITLE: Diphenylcresyl phosphate; LC-ESI-QTOF; MS2; CE: 15eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 65-1432
AC$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 163451.31
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$SPLASH: splash10-0006-0229000000-4f567b9be1861355781e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0379 C5H5+ 1 65.0386 -9.96
  77.0387 C6H5+ 1 77.0386 1.84
  91.0544 C7H7+ 1 91.0542 1.76
  107.0481 C7H7O+ 2 107.0491 -9.95
  109.0656 C7H9O+ 1 109.0648 7.43
  135.0454 C8H7O2+ 1 135.0441 10.22
  141.0723 C11H9+ 1 141.0699 16.83
  151.0555 C12H7+ 2 151.0542 8.57
  152.0616 C12H8+ 2 152.0621 -2.84
  153.0687 C12H9+ 2 153.0699 -7.57
  165.0697 C13H9+ 2 165.0699 -1.05
  166.0778 C13H10+ 2 166.0777 0.72
  167.0854 C13H11+ 2 167.0855 -0.59
  171.0815 C12H11O+ 2 171.0804 6.34
  175.0138 C6H8O4P+ 2 175.0155 -9.3
  182.0713 C6H15O4P+ 2 182.0702 6.02
  183.081 C13H11O+ 2 183.0804 2.8
  184.0863 C6H17O4P+ 2 184.0859 2.17
  185.0959 C13H13O+ 2 185.0961 -1.17
  189.0301 C7H10O4P+ 2 189.0311 -5.61
  215.0245 C12H8O2P+ 1 215.0256 -5.34
  215.0851 C17H11+ 2 215.0855 -2.13
  227.0855 C18H11+ 2 227.0855 -0.21
  228.093 C18H12+ 2 228.0934 -1.38
  229.0414 C13H10O2P+ 1 229.0413 0.31
  229.0966 C11H18O3P+ 2 229.0988 -9.75
  230.0447 C13H11O2P+ 1 230.0491 -19.19
  233.0354 C12H10O3P+ 2 233.0362 -3.65
  234.0409 C12H11O3P+ 2 234.044 -13.24
  241.0977 C12H18O3P+ 2 241.0988 -4.68
  242.1083 C19H14+ 1 242.109 -2.87
  243.1159 C19H15+ 1 243.1168 -3.94
  247.0518 C13H12O3P+ 1 247.0519 -0.36
  248.0551 C13H13O3P+ 1 248.0597 -18.65
  251.0462 C12H12O4P+ 2 251.0468 -2.12
  263.037 C16H7O4+ 1 263.0339 11.86
  265.0612 C13H14O4P+ 1 265.0624 -4.72
  305.0725 C19H14O2P+ 1 305.0726 -0.15
  306.0746 C19H15O2P+ 1 306.0804 -18.85
  312.0851 C18H17O3P+ 1 312.091 -18.69
  323.082 C19H16O3P+ 1 323.0832 -3.45
  341.0942 C19H18O4P+ 1 341.0937 1.53
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  65.0379 620 6
  77.0387 1743.4 19
  91.0544 6707.2 74
  107.0481 289.5 3
  109.0656 321.5 3
  135.0454 249.7 2
  141.0723 267.2 2
  151.0555 540.3 5
  152.0616 5730.8 63
  153.0687 1920.1 21
  165.0697 3320.7 36
  166.0778 788.1 8
  167.0854 4417.9 48
  171.0815 352.3 3
  175.0138 1532 16
  182.0713 607.7 6
  183.081 305.8 3
  184.0863 345.9 3
  185.0959 884.5 9
  189.0301 249.4 2
  215.0245 1789.5 19
  215.0851 310.8 3
  227.0855 334.8 3
  228.093 2246.4 24
  229.0414 5876.9 65
  229.0966 330.3 3
  230.0447 875.4 9
  233.0354 1515.9 16
  234.0409 217.4 2
  241.0977 211 2
  242.1083 240 2
  243.1159 1003.3 11
  247.0518 3795 42
  248.0551 311.3 3
  251.0462 883.5 9
  263.037 255 2
  265.0612 3017.4 33
  305.0725 391.9 4
  306.0746 237.1 2
  312.0851 267.6 2
  323.082 1017.2 11
  341.0942 90170.5 999
//