ACCESSION: MSBNK-Antwerp_Univ-AN117501
RECORD_TITLE: Tri-m-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 1175
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Tri-m-tolyl phosphate
CH$NAME: Tri-M-cresyl phosphate
CH$NAME: tris(3-methylphenyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₁O₄P
CH$EXACT_MASS: 368.1177
CH$SMILES: CC1=CC(=CC=C1)OP(=O)(OC2=CC=CC(=C2)C)OC3=CC=CC(=C3)C
CH$IUPAC: InChI=1S/C21H21O4P/c1-16-7-4-10-19(13-16)23-26(22,24-20-11-5-8-17(2)14-20)25-21-12-6-9-18(3)15-21/h4-15H,1-3H3
CH$LINK: CAS 563-04-2
CH$LINK: PUBCHEM CID:11232
CH$LINK: INCHIKEY RMLPZKRPSQVRAB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10758
CH$LINK: COMPTOX DTXSID4026216

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 65-1465
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.109 min

MS$FOCUSED_ION: BASE_PEAK 369.1255
MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 378143.86
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$SPLASH: splash10-014i-0009000000-a556f3af8abe50842446
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0389 C5H5+ 1 65.0386 5.62
  91.0537 C7H7+ 2 91.0542 -5.57
  107.0491 C7H7O+ 2 107.0491 -0.56
  152.0617 C12H8+ 2 152.0621 -2.45
  153.007 C7H6O2P+ 1 153.01 -19.4
  153.0708 C12H9+ 2 153.0699 5.87
  165.0694 C13H9+ 2 165.0699 -2.92
  166.0772 C13H10+ 2 166.0777 -3.01
  179.0838 C7H16O3P+ 2 179.0832 3.36
  181.1002 C14H13+ 2 181.1012 -5.18
  189.0314 C7H10O4P+ 2 189.0311 1.39
  243.0566 C14H12O2P+ 1 243.0569 -1.3
  256.1242 C20H16+ 2 256.1247 -1.86
  261.0676 C14H14O3P+ 2 261.0675 0.51
  279.0792 C14H16O4P+ 2 279.0781 4.13
  369.1248 C21H22O4P+ 1 369.125 -0.63
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.0389 757.7 2
  91.0537 3208.3 10
  107.0491 393.2 1
  152.0617 476.4 1
  153.007 560 1
  153.0708 528.9 1
  165.0694 3189.5 10
  166.0772 3514.2 11
  179.0838 507.6 1
  181.1002 864.4 2
  189.0314 613.9 1
  243.0566 2460.8 7
  256.1242 1036.3 3
  261.0676 2726.5 8
  279.0792 461.6 1
  369.1248 308919.4 999
//