ACCESSION: MSBNK-Antwerp_Univ-AN117509
RECORD_TITLE: Tri-m-tolyl phosphate; LC-ESI-QTOF; MS2; CE: 45eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1416
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.145 min

MS$FOCUSED_ION: BASE_PEAK 391.1087
MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 132325.28
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$SPLASH: splash10-014l-7910000000-2bb227bc9d9fb08ded3b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0226 C4H3+ 1 51.0229 -6.49
  53.0385 C4H5+ 1 53.0386 -1.67
  65.0387 C5H5+ 1 65.0386 2.09
  77.0382 C6H5+ 1 77.0386 -5.36
  79.0533 C6H7+ 1 79.0542 -11.65
  81.0681 C6H9+ 1 81.0699 -21.82
  91.0543 C7H7+ 1 91.0542 0.63
  105.0692 C8H9+ 2 105.0699 -6.41
  107.0486 C7H7O+ 2 107.0491 -4.89
  109.064 C7H9O+ 2 109.0648 -7.68
  120.0425 C4H8O4+ 1 120.0417 6.17
  121.0661 C8H9O+ 1 121.0648 10.7
  139.0541 C11H7+ 2 139.0542 -0.61
  141.0681 C4H14O3P+ 2 141.0675 4.44
  142.075 C4H15O3P+ 2 142.0753 -2.59
  152.0601 C5H13O3P+ 2 152.0597 2.54
  153.0083 C7H6O2P+ 1 153.01 -11.23
  153.0693 C12H9+ 2 153.0699 -3.81
  164.0615 C13H8+ 2 164.0621 -3.12
  165.0697 C13H9+ 2 165.0699 -1.05
  166.0767 C13H10+ 2 166.0777 -6.3
  167.0815 C6H16O3P+ 2 167.0832 -9.82
  169.0043 C7H6O3P+ 2 169.0049 -3.66
  177.0686 C7H14O3P+ 2 177.0675 6.33
  178.077 C14H10+ 2 178.0777 -3.72
  179.0842 C7H16O3P+ 2 179.0832 5.77
  180.0916 C7H17O3P+ 2 180.091 3.3
  181.0654 C13H9O+ 2 181.0648 3.54
  181.1014 C14H13+ 2 181.1012 1.31
  182.0723 C13H10O+ 2 182.0726 -1.66
  184.0869 C6H17O4P+ 2 184.0859 5.39
  189.0285 C7H10O4P+ 1 189.0311 -14.05
  195.0806 C14H11O+ 2 195.0804 0.84
  196.088 C14H12O+ 2 196.0883 -1.26
  197.0933 C7H18O4P+ 2 197.0937 -2.32
  200.0354 C12H9OP+ 1 200.0386 -15.76
  215.061 C13H12OP+ 1 215.062 -4.71
  225.0448 C14H10OP+ 1 225.0464 -6.92
  226.0806 C18H10+ 2 226.0777 12.82
  239.0876 C19H11+ 2 239.0855 8.47
  240.0916 C12H17O3P+ 2 240.091 2.73
  241.1025 C19H13+ 2 241.1012 5.58
  242.1028 C12H19O3P+ 1 242.1066 -15.99
  243.0563 C14H12O2P+ 1 243.0569 -2.58
  253.0998 C13H18O3P+ 2 253.0988 4.09
  255.1124 C13H20O3P+ 2 255.1145 -8.14
  256.123 C13H21O3P+ 2 256.1223 2.84
  279.0785 C14H16O4P+ 2 279.0781 1.55
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  51.0226 284.3 7
  53.0385 204.5 5
  65.0387 13331.7 368
  77.0382 976.9 26
  79.0533 817.7 22
  81.0681 219.1 6
  91.0543 36182 999
  105.0692 269.5 7
  107.0486 1301.1 35
  109.064 841.2 23
  120.0425 248.8 6
  121.0661 233.2 6
  139.0541 275.6 7
  141.0681 645.8 17
  142.075 437.5 12
  152.0601 1203.1 33
  153.0083 460.9 12
  153.0693 934.6 25
  164.0615 403.5 11
  165.0697 29726.4 820
  166.0767 9590.2 264
  167.0815 893.4 24
  169.0043 243 6
  177.0686 216.7 5
  178.077 2322.6 64
  179.0842 1320 36
  180.0916 634.4 17
  181.0654 1049.2 28
  181.1014 387.2 10
  182.0723 541.1 14
  184.0869 283.7 7
  189.0285 293.3 8
  195.0806 2481.8 68
  196.088 4115.5 113
  197.0933 1010.6 27
  200.0354 424.3 11
  215.061 521.9 14
  225.0448 283.2 7
  226.0806 203.8 5
  239.0876 639.2 17
  240.0916 762.5 21
  241.1025 1184.4 32
  242.1028 389.8 10
  243.0563 2214.6 61
  253.0998 348.6 9
  255.1124 348.6 9
  256.123 350.6 9
  279.0785 201.2 5
//