ACCESSION: MSBNK-Antwerp_Univ-AN116605
RECORD_TITLE: Diphenylcresyl phosphate; LC-ESI-QTOF; MS2; CE: 25eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1291
AC$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 149577.3
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$SPLASH: splash10-0ftf-6972000000-8eae4ebb9796787dbf87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0235 C4H3+ 1 51.0229 11.6
  65.0388 C5H5+ 1 65.0386 3.67
  77.0386 C6H5+ 1 77.0386 0.88
  79.055 C6H7+ 1 79.0542 9.88
  91.0541 C7H7+ 1 91.0542 -0.92
  92.0583 H13O3P+ 1 92.0597 -14.67
  93.0348 C6H5O+ 1 93.0335 14.3
  95.0488 C6H7O+ 1 95.0491 -3.1
  107.0492 C7H7O+ 2 107.0491 0.79
  127.0549 C10H7+ 2 127.0542 5.6
  129.0693 C10H9+ 2 129.0699 -4.53
  141.0669 C4H14O3P+ 2 141.0675 -4.56
  151.0543 C12H7+ 2 151.0542 0.55
  152.0619 C12H8+ 2 152.0621 -1.1
  153.0689 C12H9+ 2 153.0699 -6.4
  154.0167 C7H7O2P+ 1 154.0178 -7.11
  154.0752 C5H15O3P+ 2 154.0753 -0.55
  165.0698 C13H9+ 2 165.0699 -0.25
  166.0777 C13H10+ 2 166.0777 0.16
  167.0847 C13H11+ 2 167.0855 -4.74
  168.0556 C5H13O4P+ 2 168.0546 6.04
  168.0878 C6H17O3P+ 1 168.091 -19.19
  171.0796 C12H11O+ 2 171.0804 -4.71
  175.0156 C6H8O4P+ 2 175.0155 0.52
  182.072 C13H10O+ 2 182.0726 -3.19
  183.0801 C13H11O+ 2 183.0804 -2.07
  184.0876 C13H12O+ 2 184.0883 -3.87
  185.0955 C13H13O+ 2 185.0961 -3.17
  201.0474 C12H10OP+ 1 201.0464 5.1
  215.0248 C12H8O2P+ 1 215.0256 -3.75
  216.0301 C12H9O2P+ 1 216.0335 -15.6
  219.0574 C12H12O2P+ 1 219.0569 1.98
  227.0859 C18H11+ 2 227.0855 1.77
  228.0928 C18H12+ 2 228.0934 -2.33
  229.0409 C13H10O2P+ 1 229.0413 -1.5
  230.0443 C13H11O2P+ 1 230.0491 -20.76
  233.0351 C12H10O3P+ 2 233.0362 -4.9
  234.0389 C12H11O3P+ 1 234.044 -22.03
  241.1001 C19H13+ 2 241.1012 -4.32
  242.1066 C19H14+ 1 242.109 -9.77
  243.1148 C19H15+ 1 243.1168 -8.3
  247.0517 C13H12O3P+ 1 247.0519 -0.57
  251.0465 C12H12O4P+ 2 251.0468 -1.1
  265.0617 C13H14O4P+ 1 265.0624 -2.7
  266.0647 C13H15O4P+ 1 266.0702 -20.81
  305.0732 C19H14O2P+ 1 305.0726 1.89
  323.0806 C19H16O3P+ 1 323.0832 -8.05
  341.0932 C19H18O4P+ 1 341.0937 -1.55
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  51.0235 896.1 43
  65.0388 3110.2 150
  77.0386 6086.2 294
  79.055 636.5 30
  91.0541 20633 999
  92.0583 1155.9 55
  93.0348 290.5 14
  95.0488 541 26
  107.0492 1231.8 59
  127.0549 223 10
  129.0693 222 10
  141.0669 274.9 13
  151.0543 888.2 43
  152.0619 16149.2 781
  153.0689 2977 144
  154.0167 276.3 13
  154.0752 385.4 18
  165.0698 10752.3 520
  166.0777 2348.4 113
  167.0847 6134.4 297
  168.0556 631 30
  168.0878 500.2 24
  171.0796 415 20
  175.0156 1396 67
  182.072 2462.3 119
  183.0801 769 37
  184.0876 307.1 14
  185.0955 1189.7 57
  201.0474 737.4 35
  215.0248 3922.5 189
  216.0301 391.3 18
  219.0574 261 12
  227.0859 854.2 41
  228.0928 5646.7 273
  229.0409 13048.3 631
  230.0443 1847.8 89
  233.0351 972.6 47
  234.0389 266.2 12
  241.1001 305.6 14
  242.1066 327.3 15
  243.1148 672.9 32
  247.0517 3547.6 171
  251.0465 2692.6 130
  265.0617 4478.3 216
  266.0647 444.2 21
  305.0732 681 32
  323.0806 322 15
  341.0932 11633.7 563
//