ACCESSION: MSBNK-Antwerp_Univ-AN117812
RECORD_TITLE: Tri-p-tolyl 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1297
AC$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 192753.02
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$SPLASH: splash10-014i-9800000000-23b38e6ca55cc2a17876
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0232 C4H3+ 1 51.0229 5.82
  63.0226 C5H3+ 1 63.0229 -4.84
  65.0388 C5H5+ 1 65.0386 3.44
  77.0389 C6H5+ 1 77.0386 4.54
  78.0476 C6H6+ 1 78.0464 15.44
  79.0544 C6H7+ 1 79.0542 2.07
  80.0601 C6H8+ 1 80.0621 -24.69
  81.0709 C6H9+ 1 81.0699 12.97
  89.0382 C7H5+ 2 89.0386 -4.47
  90.0467 C7H6+ 1 90.0464 3.49
  91.0543 C7H7+ 1 91.0542 0.71
  107.0484 C7H7O+ 2 107.0491 -7.33
  108.0561 C7H8O+ 2 108.057 -8.03
  109.0642 C7H9O+ 2 109.0648 -5.86
  110.0685 H15O4P+ 1 110.0702 -16.08
  115.0533 C9H7+ 2 115.0542 -7.96
  128.0614 C10H8+ 2 128.0621 -5.08
  139.0543 C11H7+ 2 139.0542 0.25
  140.0595 C4H13O3P+ 2 140.0597 -1.37
  141.0708 C11H9+ 2 141.0699 6.7
  152.062 C12H8+ 2 152.0621 -0.44
  153.0105 C7H6O2P+ 1 153.01 3.6
  153.0671 C5H14O3P+ 2 153.0675 -2.48
  154.0176 C7H7O2P+ 1 154.0178 -1.22
  155.0819 C5H16O3P+ 2 155.0832 -7.79
  162.0471 C13H6+ 2 162.0464 4.4
  164.0618 C13H8+ 2 164.0621 -1.81
  165.0699 C13H9+ 2 165.0699 0.42
  166.0769 C13H10+ 2 166.0777 -4.64
  167.08 C6H16O3P+ 1 167.0832 -19.11
  178.0769 C14H10+ 2 178.0777 -4.34
  179.0828 C7H16O3P+ 2 179.0832 -1.79
  181.0658 C13H9O+ 2 181.0648 5.35
  181.0972 C7H18O3P+ 2 181.0988 -8.72
  182.0684 C6H15O4P+ 2 182.0702 -9.9
  183.0775 C6H16O4P+ 2 183.0781 -3.27
  189.0304 C7H10O4P+ 2 189.0311 -3.93
  195.0805 C14H11O+ 2 195.0804 0.36
  196.0885 C14H12O+ 2 196.0883 1.1
  197.0523 C13H10P+ 1 197.0515 4.23
  200.0384 C12H9OP+ 1 200.0386 -0.95
  215.061 C13H12OP+ 1 215.062 -4.82
  226.0757 C11H15O3P+ 2 226.0753 1.46
  229.0998 C11H18O3P+ 2 229.0988 4.13
  239.0844 C19H11+ 2 239.0855 -4.62
  240.0907 C12H17O3P+ 2 240.091 -0.98
  241.1013 C19H13+ 2 241.1012 0.65
  242.1047 C12H19O3P+ 2 242.1066 -7.87
  243.0562 C14H12O2P+ 1 243.0569 -3.01
  253.1038 C20H13+ 2 253.1012 10.28
  254.1085 C20H14+ 2 254.109 -2.16
  255.1171 C20H15+ 2 255.1168 0.97
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  51.0232 607.1 12
  63.0226 821.8 17
  65.0388 30445.4 631
  77.0389 10202.9 211
  78.0476 261.9 5
  79.0544 6575.1 136
  80.0601 308.3 6
  81.0709 210.8 4
  89.0382 311.1 6
  90.0467 936.8 19
  91.0543 35069.6 727
  107.0484 4768 98
  108.0561 968.2 20
  109.0642 691.5 14
  110.0685 281.1 5
  115.0533 1260.3 26
  128.0614 545.3 11
  139.0543 439.6 9
  140.0595 226.3 4
  141.0708 1572.9 32
  152.062 1564.1 32
  153.0105 403.3 8
  153.0671 620.4 12
  154.0176 264.2 5
  155.0819 451.2 9
  162.0471 201.3 4
  164.0618 814.1 16
  165.0699 48172.4 999
  166.0769 6761.6 140
  167.08 322.3 6
  178.0769 2906 60
  179.0828 1317.4 27
  181.0658 2114.4 43
  181.0972 215.4 4
  182.0684 332.6 6
  183.0775 406 8
  189.0304 373.3 7
  195.0805 3903.1 80
  196.0885 3142.8 65
  197.0523 321.1 6
  200.0384 624.9 12
  215.061 503.6 10
  226.0757 625.6 12
  229.0998 229.8 4
  239.0844 1645.1 34
  240.0907 833.3 17
  241.1013 885.5 18
  242.1047 323.3 6
  243.0562 1571.5 32
  253.1038 207.8 4
  254.1085 527.8 10
  255.1171 647.6 13
//