ACCESSION: MSBNK-Antwerp_Univ-AN117507
RECORD_TITLE: Tri-m-tolyl phosphate; LC-ESI-QTOF; MS2; CE: 35eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-1399
AC$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 139044.64
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$SPLASH: splash10-014l-5920000000-855589c7d478712aff2c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0235 C5H3+ 1 63.0229 9.49
  65.0386 C5H5+ 1 65.0386 0.95
  79.0532 C6H7+ 1 79.0542 -13.25
  81.0698 C6H9+ 1 81.0699 -1.4
  91.0541 C7H7+ 1 91.0542 -0.92
  92.0578 H13O3P+ 1 92.0597 -20.77
  105.069 C8H9+ 2 105.0699 -8.66
  107.0487 C7H7O+ 2 107.0491 -4.2
  108.0527 H13O4P+ 1 108.0546 -17.15
  109.0647 C7H9O+ 2 109.0648 -0.86
  115.0547 C9H7+ 2 115.0542 3.8
  141.0692 C11H9+ 2 141.0699 -4.71
  142.0774 C11H10+ 2 142.0777 -1.93
  143.0261 C6H8O2P+ 1 143.0256 3.33
  152.0633 C12H8+ 2 152.0621 8.23
  153.0084 C7H6O2P+ 1 153.01 -10.49
  153.0708 C12H9+ 2 153.0699 5.98
  165.0697 C13H9+ 2 165.0699 -1.14
  166.0772 C13H10+ 2 166.0777 -3.06
  167.0808 C6H16O3P+ 1 167.0832 -14.01
  169.1008 C13H13+ 2 169.1012 -2.03
  178.0766 C14H10+ 2 178.0777 -6.21
  179.0845 C14H11+ 2 179.0855 -5.69
  180.092 C7H17O3P+ 2 180.091 5.91
  181.0638 C13H9O+ 2 181.0648 -5.58
  181.1001 C14H13+ 2 181.1012 -6.18
  182.0721 C13H10O+ 2 182.0726 -2.58
  184.0859 C6H17O4P+ 2 184.0859 0.24
  187.0196 C14H3O+ 2 187.0178 9.51
  189.0321 C7H10O4P+ 2 189.0311 5.25
  195.078 C7H16O4P+ 2 195.0781 -0.46
  196.0877 C14H12O+ 2 196.0883 -2.81
  197.0927 C7H18O4P+ 2 197.0937 -5.11
  215.0598 C13H12OP+ 1 215.062 -10.48
  215.0877 C17H11+ 2 215.0855 10.31
  225.046 C14H10OP+ 1 225.0464 -1.54
  228.0925 C18H12+ 2 228.0934 -3.72
  229.1002 C18H13+ 2 229.1012 -4.43
  233.0723 C13H14O2P+ 1 233.0726 -1.26
  239.0858 C19H11+ 2 239.0855 1.34
  240.0901 C12H17O3P+ 2 240.091 -3.7
  241.1017 C19H13+ 2 241.1012 2.09
  243.0567 C14H12O2P+ 1 243.0569 -1.12
  244.0603 C14H13O2P+ 1 244.0648 -18.15
  255.1159 C20H15+ 2 255.1168 -3.5
  256.1224 C13H21O3P+ 2 256.1223 0.36
  257.0908 C12H18O4P+ 2 257.0937 -11.49
  257.1255 C13H22O3P+ 1 257.1301 -17.87
  261.0665 C14H14O3P+ 2 261.0675 -3.69
  279.0767 C14H16O4P+ 2 279.0781 -4.82
  369.1264 C21H22O4P+ 1 369.125 3.79
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  63.0235 304 9
  65.0386 5766.3 175
  79.0532 304.3 9
  81.0698 278.2 8
  91.0541 32818.3 999
  92.0578 1283.7 39
  105.069 327 9
  107.0487 1168.4 35
  108.0527 203.1 6
  109.0647 1704 51
  115.0547 291 8
  141.0692 748.9 22
  142.0774 231.1 7
  143.0261 258.3 7
  152.0633 663.3 20
  153.0084 670.5 20
  153.0708 1227.4 37
  165.0697 20699.7 630
  166.0772 21544.4 655
  167.0808 1277.9 38
  169.1008 314.3 9
  178.0766 1862.6 56
  179.0845 3880.3 118
  180.092 1210 36
  181.0638 229.7 6
  181.1001 1842.3 56
  182.0721 275.5 8
  184.0859 400.3 12
  187.0196 208.4 6
  189.0321 673.6 20
  195.078 447 13
  196.0877 4506.2 137
  197.0927 666.2 20
  215.0598 973.4 29
  215.0877 404.1 12
  225.046 245.2 7
  228.0925 270.3 8
  229.1002 242.3 7
  233.0723 296 9
  239.0858 200 6
  240.0901 261.1 7
  241.1017 1980.1 60
  243.0567 8201.5 249
  244.0603 397.4 12
  255.1159 1889.8 57
  256.1224 1127.1 34
  257.0908 203.1 6
  257.1255 430.3 13
  261.0665 922.8 28
  279.0767 2691.5 81
  369.1264 415.9 12
//