ACCESSION: MSBNK-Antwerp_Univ-AN116606
RECORD_TITLE: Diphenylcresyl phosphate; LC-ESI-QTOF; MS2; CE: 30eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1491
AC$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 156311.46
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$SPLASH: splash10-0v03-6940000000-7b1485561a7867a85b2c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0156 C4H2+ 1 50.0151 10.46
  51.0239 C4H3+ 1 51.0229 19.12
  65.0388 C5H5+ 1 65.0386 3.42
  77.0385 C6H5+ 1 77.0386 -0.51
  79.0547 C6H7+ 1 79.0542 5.46
  91.0545 C7H7+ 1 91.0542 2.78
  92.0579 H13O3P+ 1 92.0597 -18.97
  93.0329 C6H5O+ 1 93.0335 -6.64
  95.0486 C6H7O+ 1 95.0491 -5.43
  98.9833 H4O4P+ 1 98.9842 -8.43
  107.0486 C7H7O+ 2 107.0491 -5.26
  108.0546 H13O4P+ 2 108.0546 0.26
  109.0651 C7H9O+ 2 109.0648 3.23
  115.0535 C9H7+ 2 115.0542 -6.21
  129.069 C10H9+ 2 129.0699 -6.88
  138.9928 C6H4O2P+ 1 138.9943 -10.95
  141.0684 C4H14O3P+ 2 141.0675 6.14
  142.0779 C11H10+ 2 142.0777 1.59
  151.0531 C12H7+ 2 151.0542 -7.66
  152.0618 C12H8+ 2 152.0621 -1.83
  153.0679 C5H14O3P+ 2 153.0675 2.79
  165.0693 C13H9+ 2 165.0699 -3.29
  166.076 C6H15O3P+ 2 166.0753 4.15
  167.0854 C13H11+ 2 167.0855 -0.82
  168.056 C12H8O+ 2 168.057 -5.98
  169.0652 C12H9O+ 2 169.0648 2.25
  175.0154 C6H8O4P+ 2 175.0155 -0.38
  181.0635 C6H14O4P+ 2 181.0624 6.11
  182.0718 C13H10O+ 2 182.0726 -4.57
  183.0767 C6H16O4P+ 2 183.0781 -7.34
  185.098 C13H13O+ 2 185.0961 10.23
  187.0293 C11H8OP+ 1 187.0307 -7.86
  189.0312 C7H10O4P+ 2 189.0311 0.16
  201.0456 C12H10OP+ 1 201.0464 -4.02
  215.0256 C12H8O2P+ 1 215.0256 -0.2
  215.0782 C10H16O3P+ 1 215.0832 -23.22
  226.0811 C18H10+ 1 226.0777 15.03
  227.0846 C18H11+ 2 227.0855 -3.94
  228.0932 C18H12+ 2 228.0934 -0.46
  229.0408 C13H10O2P+ 1 229.0413 -2.09
  229.0974 C11H18O3P+ 2 229.0988 -6.24
  230.0435 C13H11O2P+ 1 230.0491 -24.32
  233.0348 C12H10O3P+ 2 233.0362 -6.03
  240.0886 C12H17O3P+ 2 240.091 -10.04
  241.0991 C12H18O3P+ 2 241.0988 1.35
  242.1093 C19H14+ 1 242.109 1.13
  243.1155 C19H15+ 1 243.1168 -5.37
  247.0516 C13H12O3P+ 1 247.0519 -1.09
  248.0536 C13H13O3P+ 1 248.0597 -24.4
  251.0469 C12H12O4P+ 2 251.0468 0.56
  265.0625 C13H14O4P+ 1 265.0624 0.35
  266.0676 C13H15O4P+ 1 266.0702 -9.85
  305.072 C19H14O2P+ 1 305.0726 -1.79
  341.0931 C19H18O4P+ 1 341.0937 -1.82
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  50.0156 390.1 15
  51.0239 1147.5 44
  65.0388 4284.5 167
  77.0385 11854.1 464
  79.0547 359.9 14
  91.0545 25512.2 999
  92.0579 1520.9 59
  93.0329 310 12
  95.0486 816.2 31
  98.9833 272.8 10
  107.0486 1965.5 76
  108.0546 284.4 11
  109.0651 492 19
  115.0535 268 10
  129.069 450.1 17
  138.9928 411.7 16
  141.0684 464.6 18
  142.0779 245.3 9
  151.0531 2257.8 88
  152.0618 22801 892
  153.0679 3829 149
  165.0693 12660.1 495
  166.076 3414 133
  167.0854 4086.8 160
  168.056 1065.1 41
  169.0652 222.6 8
  175.0154 1376.5 53
  181.0635 753.9 29
  182.0718 3914.3 153
  183.0767 516.3 20
  185.098 369.2 14
  187.0293 332.6 13
  189.0312 460.9 18
  201.0456 706.1 27
  215.0256 4878.5 191
  215.0782 261.1 10
  226.0811 277.7 10
  227.0846 1554.3 60
  228.0932 3082.1 120
  229.0408 10667.5 417
  229.0974 904.4 35
  230.0435 1339.2 52
  233.0348 787.8 30
  240.0886 211.2 8
  241.0991 406 15
  242.1093 490.6 19
  243.1155 389.7 15
  247.0516 2135.1 83
  248.0536 452.4 17
  251.0469 2446.4 95
  265.0625 3319.9 130
  266.0676 308.2 12
  305.072 320.3 12
  341.0931 2081.6 81
//