ACCESSION: MSBNK-Antwerp_Univ-AN117511
RECORD_TITLE: Tri-m-tolyl phosphate; LC-ESI-QTOF; MS2; CE: 55eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1480
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.110 min

MS$FOCUSED_ION: BASE_PEAK 369.1254
MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 251876.34
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$SPLASH: splash10-014l-7900000000-6c9c53c8317e50bb568a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0238 C4H3+ 1 51.0229 17.54
  53.0399 C4H5+ 1 53.0386 24.23
  63.0225 C5H3+ 1 63.0229 -7.15
  65.0389 C5H5+ 1 65.0386 5.55
  77.0383 C6H5+ 1 77.0386 -2.99
  79.0535 C6H7+ 1 79.0542 -9.48
  80.9726 H2O3P+ 1 80.9736 -12.92
  89.0398 C7H5+ 1 89.0386 13.22
  90.0461 C7H6+ 2 90.0464 -2.97
  91.0546 C7H7+ 1 91.0542 4.3
  92.0577 H13O3P+ 1 92.0597 -21.93
  98.9826 H4O4P+ 1 98.9842 -16.05
  105.0332 C7H5O+ 2 105.0335 -3.03
  106.0398 H11O4P+ 2 106.0389 7.69
  107.0493 C7H7O+ 2 107.0491 1.64
  109.0638 C7H9O+ 2 109.0648 -9.18
  113.0168 C5H6OP+ 1 113.0151 15.56
  115.0545 C9H7+ 2 115.0542 2.57
  116.0617 C9H8+ 2 116.0621 -3.07
  128.061 C10H8+ 2 128.0621 -8.49
  129.0686 C3H14O3P+ 2 129.0675 8.51
  135.0415 C8H7O2+ 1 135.0441 -19.03
  139.0539 C11H7+ 2 139.0542 -2.47
  141.0696 C11H9+ 2 141.0699 -1.62
  142.0748 C4H15O3P+ 2 142.0753 -3.85
  151.0545 C12H7+ 2 151.0542 1.57
  152.0628 C12H8+ 2 152.0621 4.96
  153.0091 C7H6O2P+ 1 153.01 -5.96
  153.0696 C12H9+ 2 153.0699 -1.67
  154.0761 C5H15O3P+ 2 154.0753 4.98
  163.0547 C13H7+ 2 163.0542 2.87
  164.0617 C13H8+ 2 164.0621 -2.09
  165.0698 C13H9+ 2 165.0699 -0.5
  166.0767 C13H10+ 2 166.0777 -6.14
  167.0813 C6H16O3P+ 1 167.0832 -11.27
  171.0364 C11H8P+ 1 171.0358 3.39
  176.0596 C7H13O3P+ 2 176.0597 -0.32
  178.0773 C14H10+ 2 178.0777 -2.36
  179.0838 C7H16O3P+ 2 179.0832 3.42
  180.0927 C14H12+ 2 180.0934 -3.66
  181.065 C13H9O+ 2 181.0648 1.34
  181.1041 C14H13+ 1 181.1012 15.96
  182.0693 C6H15O4P+ 2 182.0702 -5.23
  183.0795 C13H11O+ 2 183.0804 -5
  189.0309 C7H10O4P+ 2 189.0311 -1.11
  195.0802 C14H11O+ 2 195.0804 -1.19
  196.0878 C14H12O+ 2 196.0883 -2.6
  197.0924 C7H18O4P+ 2 197.0937 -6.75
  200.0379 C12H9OP+ 1 200.0386 -3.34
  210.0223 C13H7OP+ 1 210.0229 -3.05
  213.0428 C13H10OP+ 1 213.0464 -16.62
  215.063 C13H12OP+ 1 215.062 4.59
  215.0819 C10H16O3P+ 2 215.0832 -5.87
  239.0847 C19H11+ 2 239.0855 -3.56
  240.0933 C19H12+ 2 240.0934 -0.14
  241.1016 C19H13+ 2 241.1012 1.93
  242.1054 C12H19O3P+ 2 242.1066 -4.97
  243.0578 C14H12O2P+ 1 243.0569 3.44
  244.061 C14H13O2P+ 1 244.0648 -15.47
  253.1013 C20H13+ 2 253.1012 0.54
  255.1151 C13H20O3P+ 2 255.1145 2.71
  256.1203 C13H21O3P+ 2 256.1223 -7.59
  279.0758 C14H16O4P+ 2 279.0781 -8.31
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  51.0238 200.6 3
  53.0399 452.1 7
  63.0225 1625.6 25
  65.0389 35671.1 567
  77.0383 1753.8 27
  79.0535 1379.2 21
  80.9726 262.9 4
  89.0398 337.1 5
  90.0461 309.8 4
  91.0546 59085.2 940
  92.0577 2571.1 40
  98.9826 347.3 5
  105.0332 518.3 8
  106.0398 464 7
  107.0493 2926.7 46
  109.0638 746.9 11
  113.0168 265 4
  115.0545 1751.1 27
  116.0617 209.9 3
  128.061 390.7 6
  129.0686 305.7 4
  135.0415 306 4
  139.0539 403.1 6
  141.0696 1295.6 20
  142.0748 448 7
  151.0545 729 11
  152.0628 1247 19
  153.0091 943.4 15
  153.0696 1633 26
  154.0761 340.5 5
  163.0547 419.1 6
  164.0617 1529.7 24
  165.0698 62739.4 999
  166.0767 16264.3 258
  167.0813 1348.3 21
  171.0364 252.9 4
  176.0596 573.5 9
  178.0773 3537.2 56
  179.0838 2675.1 42
  180.0927 947.4 15
  181.065 2236.9 35
  181.1041 408 6
  182.0693 580.9 9
  183.0795 234.3 3
  189.0309 345.2 5
  195.0802 6422.3 102
  196.0878 6241.7 99
  197.0924 481.8 7
  200.0379 1187.8 18
  210.0223 430.3 6
  213.0428 290.1 4
  215.063 674.4 10
  215.0819 278.9 4
  239.0847 1300.7 20
  240.0933 1901.1 30
  241.1016 1815.2 28
  242.1054 224.2 3
  243.0578 2011.1 32
  244.061 231.6 3
  253.1013 336.4 5
  255.1151 1958.5 31
  256.1203 204.8 3
  279.0758 223.2 3
//