ACCESSION: MSBNK-Antwerp_Univ-AN116611
RECORD_TITLE: Diphenylcresyl phosphate; LC-ESI-QTOF; MS2; CE: 55eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1373
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.148 min

MS$FOCUSED_ION: BASE_PEAK 363.0756
MS$FOCUSED_ION: PRECURSOR_M/Z 341.0937
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 65638.84
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$SPLASH: splash10-0gdl-9810000000-20ec4c5409efb6c8ad99
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0154 C4H2+ 1 50.0151 5.56
  51.0236 C4H3+ 1 51.0229 13.85
  63.0243 C5H3+ 1 63.0229 21.02
  65.0389 C5H5+ 1 65.0386 5.64
  77.0384 C6H5+ 1 77.0386 -1.79
  79.0545 C6H7+ 1 79.0542 3.19
  91.054 C7H7+ 2 91.0542 -2.16
  95.0484 C6H7O+ 1 95.0491 -8.27
  107.0488 C7H7O+ 2 107.0491 -3.15
  121.0284 C7H5O2+ 1 121.0284 -0.35
  127.0507 C3H12O3P+ 1 127.0519 -9.45
  141.0676 C4H14O3P+ 2 141.0675 0.66
  147.038 C9H8P+ 1 147.0358 14.7
  150.0461 C12H6+ 2 150.0464 -1.73
  151.0533 C12H7+ 2 151.0542 -6.19
  152.0614 C12H8+ 2 152.0621 -4.27
  153.0666 C5H14O3P+ 2 153.0675 -5.62
  155.083 C5H16O3P+ 2 155.0832 -1.04
  165.0698 C13H9+ 2 165.0699 -0.23
  166.0747 C6H15O3P+ 2 166.0753 -4.09
  167.0846 C13H11+ 2 167.0855 -5.28
  168.0567 C12H8O+ 2 168.057 -1.32
  169.0592 C5H14O4P+ 1 169.0624 -19.08
  181.0641 C13H9O+ 2 181.0648 -3.88
  182.0724 C13H10O+ 2 182.0726 -1.32
  183.0769 C6H16O4P+ 2 183.0781 -6.19
  186.0205 C11H7OP+ 1 186.0229 -13.18
  202.0769 C16H10+ 2 202.0777 -3.88
  215.0261 C12H8O2P+ 1 215.0256 1.94
  224.0593 C11H13O3P+ 2 224.0597 -1.91
  226.0779 C18H10+ 2 226.0777 0.92
  227.0837 C11H16O3P+ 2 227.0832 2.53
  229.0404 C13H10O2P+ 1 229.0413 -4.03
  230.041 C16H6O2+ 1 230.0362 20.52
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  50.0154 360.1 30
  51.0236 2080.7 173
  63.0243 489.8 40
  65.0389 5084.1 424
  77.0384 7316.7 611
  79.0545 383.2 32
  91.054 11950.6 999
  95.0484 474.3 39
  107.0488 809.8 67
  121.0284 261.1 21
  127.0507 291.4 24
  141.0676 580.3 48
  147.038 204.3 17
  150.0461 211.6 17
  151.0533 865 72
  152.0614 9315.2 778
  153.0666 663.7 55
  155.083 393.2 32
  165.0698 6330.2 529
  166.0747 1798 150
  167.0846 376.3 31
  168.0567 1080.2 90
  169.0592 297.4 24
  181.0641 1897.2 158
  182.0724 1492 124
  183.0769 461.7 38
  186.0205 353.2 29
  202.0769 431.8 36
  215.0261 430.6 35
  224.0593 208 17
  226.0779 894.1 74
  227.0837 1041.7 87
  229.0404 466.7 39
  230.041 253.6 21
//