ACCESSION: MSBNK-Antwerp_Univ-AN117502
RECORD_TITLE: Tri-m-tolyl phosphate; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1474
AC$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 356700.24
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$SPLASH: splash10-014i-0009000000-a9a384c075916f285b18
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0241 C4H3+ 1 51.0229 22.97
  65.0384 C5H5+ 1 65.0386 -2.53
  91.0539 C7H7+ 2 91.0542 -3.9
  107.0489 C7H7O+ 2 107.0491 -2.1
  109.0648 H14O4P+ 2 109.0624 22
  153.0695 C12H9+ 2 153.0699 -2.71
  165.0687 C13H9+ 2 165.0699 -6.92
  166.0775 C13H10+ 2 166.0777 -1.2
  167.0801 C6H16O3P+ 1 167.0832 -18.34
  179.0843 C7H16O3P+ 2 179.0832 6.13
  181.1007 C14H13+ 2 181.1012 -2.45
  189.0303 C7H10O4P+ 2 189.0311 -4.3
  196.0875 C14H12O+ 2 196.0883 -4.05
  197.0949 C14H13O+ 2 197.0961 -5.94
  199.1109 C14H15O+ 2 199.1117 -4.31
  241.1011 C19H13+ 2 241.1012 -0.32
  243.057 C14H12O2P+ 1 243.0569 0.36
  244.0597 C14H13O2P+ 1 244.0648 -20.84
  256.1243 C20H16+ 2 256.1247 -1.5
  261.0669 C14H14O3P+ 2 261.0675 -2.39
  271.1482 C21H19+ 1 271.1481 0.12
  279.0769 C14H16O4P+ 2 279.0781 -4.2
  333.1028 C21H18O2P+ 1 333.1039 -3.2
  351.1115 C21H20O3P+ 1 351.1145 -8.42
  369.1249 C21H22O4P+ 1 369.125 -0.2
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  51.0241 373 1
  65.0384 725.6 2
  91.0539 4644.2 16
  107.0489 1016 3
  109.0648 579.2 2
  153.0695 720.2 2
  165.0687 3059 11
  166.0775 6702.2 24
  167.0801 502.1 1
  179.0843 880.3 3
  181.1007 2308.4 8
  189.0303 949.9 3
  196.0875 714.5 2
  197.0949 285 1
  199.1109 476.2 1
  241.1011 377.5 1
  243.057 3574.9 12
  244.0597 342.4 1
  256.1243 2315.9 8
  261.0669 3275.3 11
  271.1482 374.9 1
  279.0769 2071.3 7
  333.1028 300.4 1
  351.1115 790.6 2
  369.1249 276837.1 999
//