ACCESSION: MSBNK-Antwerp_Univ-AN116610
RECORD_TITLE: Diphenylcresyl phosphate; LC-ESI-QTOF; MS2; CE: 50eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-799
AC$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 49156.4
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$SPLASH: splash10-0gb9-9600000000-fd2f2f00425abeae540c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0234 C4H3+ 1 51.0229 9.03
  65.0385 C5H5+ 1 65.0386 -0.5
  67.0544 C5H7+ 1 67.0542 2.67
  77.0386 C6H5+ 1 77.0386 -0.32
  91.0539 C7H7+ 2 91.0542 -3.07
  95.048 C6H7O+ 1 95.0491 -11.57
  115.0538 C9H7+ 2 115.0542 -3.84
  126.0468 C10H6+ 2 126.0464 3.49
  139.0543 C11H7+ 2 139.0542 0.34
  150.0432 C5H11O3P+ 2 150.044 -5.45
  151.0534 C12H7+ 2 151.0542 -5.4
  152.0619 C12H8+ 2 152.0621 -0.99
  153.0659 C5H14O3P+ 1 153.0675 -10.82
  165.069 C13H9+ 2 165.0699 -5.61
  168.0548 C5H13O4P+ 2 168.0546 1.12
  181.0649 C13H9O+ 2 181.0648 0.52
  182.0701 C6H15O4P+ 2 182.0702 -0.6
  202.0764 C9H15O3P+ 2 202.0753 5.11
  226.0779 C18H10+ 2 226.0777 0.87
  227.0821 C11H16O3P+ 2 227.0832 -4.7
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  51.0234 2384.4 254
  65.0385 9361.1 999
  67.0544 251.7 26
  77.0386 4870.5 519
  91.0539 6418.6 684
  95.048 203.6 21
  115.0538 1211.3 129
  126.0468 778.4 83
  139.0543 460.4 49
  150.0432 209.1 22
  151.0534 1160.2 123
  152.0619 7014.4 748
  153.0659 905.4 96
  165.069 3750.8 400
  168.0548 477.1 50
  181.0649 1221 130
  182.0701 677.2 72
  202.0764 382.1 40
  226.0779 466 49
  227.0821 217.3 23
//