ACCESSION: MSBNK-Antwerp_Univ-AN117512
RECORD_TITLE: Tri-m-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1424
AC$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 244575.42
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$SPLASH: splash10-014i-8900000000-c4d084b67d34457a074f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0232 C4H3+ 1 51.0229 4.42
  63.0235 C5H3+ 1 63.0229 9.18
  65.0388 C5H5+ 1 65.0386 3.07
  67.0547 C5H7+ 1 67.0542 7.66
  77.0383 C6H5+ 1 77.0386 -4.09
  78.0458 C6H6+ 1 78.0464 -7.34
  79.0544 C6H7+ 1 79.0542 1.99
  89.0391 C7H5+ 1 89.0386 6.02
  91.0543 C7H7+ 1 91.0542 0.66
  94.0399 C6H6O+ 1 94.0413 -15.18
  103.0518 CH12O3P+ 2 103.0519 -0.71
  105.0338 C7H5O+ 1 105.0335 2.7
  106.041 C7H6O+ 2 106.0413 -3.32
  107.0491 C7H7O+ 2 107.0491 -0.72
  109.064 C7H9O+ 2 109.0648 -7.65
  115.0543 C9H7+ 2 115.0542 0.92
  127.0523 C3H12O3P+ 2 127.0519 3.35
  128.061 C10H8+ 2 128.0621 -7.86
  139.0521 C4H12O3P+ 2 139.0519 1.52
  141.0694 C11H9+ 2 141.0699 -3.47
  152.0613 C12H8+ 2 152.0621 -5.22
  153.0088 C7H6O2P+ 1 153.01 -7.62
  153.0682 C5H14O3P+ 2 153.0675 4.57
  154.0753 C5H15O3P+ 2 154.0753 -0.09
  163.0541 C13H7+ 2 163.0542 -0.77
  164.0613 C13H8+ 2 164.0621 -4.67
  165.0699 C13H9+ 2 165.0699 0.08
  166.0757 C6H15O3P+ 2 166.0753 2.16
  167.0815 C6H16O3P+ 2 167.0832 -10.16
  169.0064 C14H+ 2 169.0073 -5.33
  176.0639 C14H8+ 2 176.0621 10.71
  178.0772 C14H10+ 2 178.0777 -2.66
  179.0845 C14H11+ 2 179.0855 -5.79
  180.0901 C7H17O3P+ 2 180.091 -4.94
  181.0646 C13H9O+ 2 181.0648 -0.92
  181.1014 C14H13+ 2 181.1012 1.26
  182.0678 C6H15O4P+ 1 182.0702 -13.37
  195.0798 C14H11O+ 2 195.0804 -3.03
  196.0878 C14H12O+ 2 196.0883 -2.12
  197.0507 C13H10P+ 1 197.0515 -3.83
  197.0897 C7H18O4P+ 1 197.0937 -20.49
  200.0378 C12H9OP+ 1 200.0386 -3.97
  202.078 C16H10+ 2 202.0777 1.31
  210.0215 C13H7OP+ 1 210.0229 -6.48
  213.0461 C13H10OP+ 1 213.0464 -1.28
  215.0609 C13H12OP+ 1 215.062 -5.13
  215.085 C17H11+ 2 215.0855 -2.5
  226.078 C18H10+ 2 226.0777 1.37
  226.0939 C15H15P+ 2 226.0906 14.56
  227.084 C11H16O3P+ 2 227.0832 3.65
  228.09 C11H17O3P+ 2 228.091 -4.4
  239.0846 C19H11+ 2 239.0855 -3.79
  240.0926 C19H12+ 2 240.0934 -3.09
  241.1 C12H18O3P+ 2 241.0988 4.79
  243.057 C14H12O2P+ 1 243.0569 0.39
  255.1156 C13H20O3P+ 2 255.1145 4.59
  303.0545 C19H12O2P+ 1 303.0569 -7.92
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  51.0232 1043.3 17
  63.0235 1529.9 25
  65.0388 41185.8 677
  67.0547 241 3
  77.0383 2421.8 39
  78.0458 631.6 10
  79.0544 1858.9 30
  89.0391 868.1 14
  91.0543 53582 880
  94.0399 287.6 4
  103.0518 230.5 3
  105.0338 546.2 8
  106.041 220.4 3
  107.0491 1687 27
  109.064 1008.5 16
  115.0543 1624.3 26
  127.0523 438.2 7
  128.061 900.6 14
  139.0521 534.8 8
  141.0694 1655 27
  152.0613 2712.1 44
  153.0088 630.1 10
  153.0682 1143.2 18
  154.0753 399.1 6
  163.0541 509.5 8
  164.0613 2732.1 44
  165.0699 60766.4 999
  166.0757 11236.3 184
  167.0815 658.6 10
  169.0064 343.3 5
  176.0639 258.2 4
  178.0772 6175.9 101
  179.0845 2308.2 37
  180.0901 343.1 5
  181.0646 2761.6 45
  181.1014 423.3 6
  182.0678 506.5 8
  195.0798 8018.4 131
  196.0878 4027.8 66
  197.0507 439 7
  197.0897 466.5 7
  200.0378 443.2 7
  202.078 284.3 4
  210.0215 366.4 6
  213.0461 695.7 11
  215.0609 425.8 7
  215.085 552.7 9
  226.078 551.2 9
  226.0939 228 3
  227.084 231.5 3
  228.09 218.5 3
  239.0846 2279.9 37
  240.0926 841.7 13
  241.1 1179.6 19
  243.057 951.8 15
  255.1156 797 13
  303.0545 202 3
//