ACCESSION: MSBNK-Antwerp_Univ-AN117801
RECORD_TITLE: Tri-p-tolyl phosphate; LC-ESI-QTOF; MS2; CE: 5eV; 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 1178
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Tri-p-tolyl phosphate
CH$NAME: Tricresyl phosphate
CH$NAME: tris(4-methylphenyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₁O₄P
CH$EXACT_MASS: 368.1177
CH$SMILES: CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C
CH$IUPAC: InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3
CH$LINK: CAS 1330-78-5
CH$LINK: PUBCHEM CID:6529
CH$LINK: INCHIKEY BOSMZFBHAYFUBJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6281
CH$LINK: COMPTOX DTXSID5052676

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$MASS_SPECTROMETRY: COLLISION_ENERGY 5 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 63-1348
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.108 min

MS$FOCUSED_ION: BASE_PEAK 369.125
MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 310409.13
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$SPLASH: splash10-014i-0009000000-d8afdd781245a7a3d6b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.039 C5H5+ 1 65.0386 6.64
  91.0538 C7H7+ 2 91.0542 -4.35
  107.0491 C7H7O+ 2 107.0491 -0.25
  165.0694 C13H9+ 2 165.0699 -2.67
  166.078 C13H10+ 2 166.0777 1.52
  181.1009 C14H13+ 2 181.1012 -1.26
  189.0306 C7H10O4P+ 2 189.0311 -2.52
  196.0916 C14H12O+ 1 196.0883 17.21
  243.0558 C14H12O2P+ 1 243.0569 -4.72
  256.1256 C20H16+ 2 256.1247 3.54
  261.0661 C14H14O3P+ 2 261.0675 -5.44
  279.0775 C14H16O4P+ 2 279.0781 -2.16
  369.1246 C21H22O4P+ 1 369.125 -1.17
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  65.039 329 1
  91.0538 1395 5
  107.0491 816.9 3
  165.0694 2713.2 10
  166.078 2715.3 10
  181.1009 804.5 3
  189.0306 362.7 1
  196.0916 315.7 1
  243.0558 1836.1 7
  256.1256 404.5 1
  261.0661 1873 7
  279.0775 911.3 3
  369.1246 257725.5 999
//