ACCESSION: MSBNK-Antwerp_Univ-AN116612
RECORD_TITLE: Diphenylcresyl phosphate; LC-ESI-QTOF; MS2; CE: 60eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1440
AC$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 59278.44
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$SPLASH: splash10-0v00-9800000000-c491ea15faf2da1defb0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0231 C4H3+ 1 51.0229 3.01
  63.0237 C5H3+ 1 63.0229 11.51
  65.0388 C5H5+ 1 65.0386 2.75
  77.0387 C6H5+ 1 77.0386 1.71
  79.0545 C6H7+ 1 79.0542 3.61
  90.0467 C7H6+ 1 90.0464 2.82
  91.0539 C7H7+ 2 91.0542 -3.88
  92.0596 H13O3P+ 1 92.0597 -0.93
  115.0538 C9H7+ 2 115.0542 -3.55
  127.0526 C3H12O3P+ 2 127.0519 5.46
  128.0643 C10H8+ 1 128.0621 17.87
  139.0512 C4H12O3P+ 2 139.0519 -4.69
  141.0691 C11H9+ 2 141.0699 -5.55
  151.0541 C12H7+ 2 151.0542 -0.56
  152.0618 C12H8+ 2 152.0621 -1.7
  153.0667 C5H14O3P+ 2 153.0675 -5.21
  164.0613 C13H8+ 2 164.0621 -4.37
  165.0691 C13H9+ 2 165.0699 -4.85
  166.0741 C6H15O3P+ 2 166.0753 -7.29
  168.0567 C12H8O+ 2 168.057 -1.6
  181.0643 C13H9O+ 2 181.0648 -2.46
  182.0723 C13H10O+ 2 182.0726 -1.49
  186.0203 C11H7OP+ 1 186.0229 -13.87
  202.0785 C16H10+ 2 202.0777 4.03
  226.0776 C18H10+ 2 226.0777 -0.64
  228.09 C11H17O3P+ 2 228.091 -4.4
  229.0387 C13H10O2P+ 1 229.0413 -11.16
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  51.0231 2341.6 207
  63.0237 483.9 42
  65.0388 7432.7 658
  77.0387 7765.2 688
  79.0545 206.4 18
  90.0467 491.5 43
  91.0539 6837.7 605
  92.0596 443.7 39
  115.0538 279 24
  127.0526 581.5 51
  128.0643 476.5 42
  139.0512 250.3 22
  141.0691 469.4 41
  151.0541 1573.5 139
  152.0618 11274.9 999
  153.0667 875.9 77
  164.0613 218.3 19
  165.0691 4757.4 421
  166.0741 522.9 46
  168.0567 1532.3 135
  181.0643 1578 139
  182.0723 885.5 78
  186.0203 202.9 17
  202.0785 498.3 44
  226.0776 1189.7 105
  228.09 202.4 17
  229.0387 273 24
//