ACCESSION: MSBNK-Antwerp_Univ-AN116604
RECORD_TITLE: Diphenylcresyl phosphate; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1435
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.110 min

MS$FOCUSED_ION: BASE_PEAK 341.0936
MS$FOCUSED_ION: PRECURSOR_M/Z 341.0937
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 145039.91
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$SPLASH: splash10-0006-2889000000-8c7245efd33702cdd72e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0233 C4H3+ 1 51.0229 6.96
  65.0387 C5H5+ 1 65.0386 1.44
  77.0391 C6H5+ 1 77.0386 7.44
  91.0543 C7H7+ 1 91.0542 1.16
  92.0575 H13O3P+ 1 92.0597 -23.64
  93.0322 C6H5O+ 1 93.0335 -14.04
  95.0492 C6H7O+ 1 95.0491 0.75
  107.0491 C7H7O+ 2 107.0491 -0.73
  108.0524 H13O4P+ 1 108.0546 -20.71
  109.0653 C7H9O+ 1 109.0648 4.22
  151.0539 C12H7+ 2 151.0542 -2.08
  152.0622 C12H8+ 2 152.0621 1.22
  153.068 C5H14O3P+ 2 153.0675 3.18
  154.0718 C5H15O3P+ 1 154.0753 -22.66
  165.0695 C13H9+ 2 165.0699 -2.38
  166.0773 C13H10+ 2 166.0777 -2.61
  167.0854 C13H11+ 2 167.0855 -0.74
  168.0563 C12H8O+ 2 168.057 -3.75
  168.0892 C6H17O3P+ 2 168.091 -10.43
  171.0795 C12H11O+ 2 171.0804 -5.33
  175.0146 C6H8O4P+ 2 175.0155 -4.93
  178.0763 C7H15O3P+ 2 178.0753 5.58
  181.0643 C13H9O+ 2 181.0648 -2.49
  182.0732 C13H10O+ 2 182.0726 3.07
  183.0782 C6H16O4P+ 2 183.0781 0.94
  185.0954 C13H13O+ 2 185.0961 -3.85
  189.0324 C14H5O+ 2 189.0335 -5.87
  202.0542 C12H11OP+ 1 202.0542 0.08
  215.0255 C12H8O2P+ 1 215.0256 -0.57
  215.0836 C10H16O3P+ 2 215.0832 2.03
  227.0858 C18H11+ 2 227.0855 1.4
  228.0928 C18H12+ 2 228.0934 -2.45
  229.0411 C13H10O2P+ 1 229.0413 -0.8
  229.0949 C11H18O3P+ 1 229.0988 -17.22
  230.0452 C13H11O2P+ 1 230.0491 -17.21
  233.0367 C12H10O3P+ 2 233.0362 2.1
  241.1008 C19H13+ 2 241.1012 -1.62
  242.1101 C19H14+ 1 242.109 4.5
  243.1153 C19H15+ 1 243.1168 -6.27
  247.0508 C13H12O3P+ 1 247.0519 -4.1
  248.0547 C13H13O3P+ 1 248.0597 -19.98
  251.0459 C12H12O4P+ 2 251.0468 -3.4
  252.0491 C12H13O4P+ 1 252.0546 -21.82
  259.1117 C19H15O+ 1 259.1117 -0.08
  265.0615 C13H14O4P+ 1 265.0624 -3.39
  266.0658 C13H15O4P+ 1 266.0702 -16.76
  305.0735 C19H14O2P+ 2 305.0726 3.06
  323.0818 C19H16O3P+ 1 323.0832 -4.06
  341.0936 C19H18O4P+ 1 341.0937 -0.23
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  51.0233 416.3 10
  65.0387 633.8 15
  77.0391 2729.5 68
  91.0543 9033.8 225
  92.0575 256.1 6
  93.0322 402.5 10
  95.0492 226.2 5
  107.0491 916.6 22
  108.0524 259.4 6
  109.0653 287.6 7
  151.0539 1367.3 34
  152.0622 9857.7 246
  153.068 2874.1 71
  154.0718 363.5 9
  165.0695 6220.1 155
  166.0773 1971.3 49
  167.0854 6686.1 166
  168.0563 381.1 9
  168.0892 797 19
  171.0795 427 10
  175.0146 1600.6 39
  178.0763 241.8 6
  181.0643 472.1 11
  182.0732 284.4 7
  183.0782 307.2 7
  185.0954 1386.1 34
  189.0324 278.5 6
  202.0542 205.8 5
  215.0255 3328.8 83
  215.0836 326.6 8
  227.0858 430.2 10
  228.0928 4277.1 106
  229.0411 10885.2 271
  229.0949 767.6 19
  230.0452 940 23
  233.0367 1872.3 46
  241.1008 374.8 9
  242.1101 320.8 8
  243.1153 586.8 14
  247.0508 5891.8 147
  248.0547 791.2 19
  251.0459 2676.9 66
  252.0491 416.3 10
  259.1117 225.5 5
  265.0615 4501.4 112
  266.0658 259.3 6
  305.0735 598.8 14
  323.0818 492.1 12
  341.0936 40015.4 999
//