ACCESSION: MSBNK-Antwerp_Univ-AN117506
RECORD_TITLE: Tri-m-tolyl phosphate; LC-ESI-QTOF; MS2; CE: 30eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1483
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.145 min

MS$FOCUSED_ION: BASE_PEAK 391.1083
MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 141900.77
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$SPLASH: splash10-014l-4940000000-d3a0c65cac7e81539528
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.1
  79.0535 C6H7+ 1 79.0542 -9.53
  91.0543 C7H7+ 1 91.0542 0.48
  92.0599 H13O3P+ 2 92.0597 2.56
  107.0494 C7H7O+ 2 107.0491 1.97
  108.0556 H13O4P+ 2 108.0546 8.86
  109.0657 C7H9O+ 1 109.0648 8.52
  115.0545 C9H7+ 2 115.0542 2.5
  141.0693 C11H9+ 2 141.0699 -4.17
  152.0619 C12H8+ 2 152.0621 -0.87
  153.0104 C7H6O2P+ 1 153.01 2.76
  153.0705 C12H9+ 2 153.0699 3.81
  154.0757 C5H15O3P+ 2 154.0753 2.06
  165.07 C13H9+ 2 165.0699 0.54
  166.0772 C13H10+ 2 166.0777 -3.13
  167.0801 C6H16O3P+ 1 167.0832 -18.04
  169.0049 C7H6O3P+ 2 169.0049 -0.2
  177.0696 C14H9+ 2 177.0699 -1.78
  178.0765 C7H15O3P+ 2 178.0753 6.62
  179.0842 C7H16O3P+ 2 179.0832 5.71
  180.0901 C7H17O3P+ 2 180.091 -4.75
  181.1017 C14H13+ 2 181.1012 2.76
  182.071 C6H15O4P+ 2 182.0702 3.91
  182.1083 C7H19O3P+ 2 182.1066 8.97
  189.0306 C7H10O4P+ 2 189.0311 -2.91
  195.0792 C7H16O4P+ 2 195.0781 5.62
  196.088 C14H12O+ 2 196.0883 -1.24
  197.0938 C7H18O4P+ 2 197.0937 0.17
  199.1113 C14H15O+ 2 199.1117 -2.2
  200.1147 C7H21O4P+ 2 200.1172 -12.23
  215.0627 C13H12OP+ 1 215.062 3.33
  225.0458 C14H10OP+ 1 225.0464 -2.64
  239.0824 C12H16O3P+ 2 239.0832 -2.96
  240.0923 C19H12+ 2 240.0934 -4.56
  241.1015 C19H13+ 2 241.1012 1.2
  243.0574 C14H12O2P+ 1 243.0569 2.04
  244.0593 C14H13O2P+ 1 244.0648 -22.39
  246.0457 C20H6+ 2 246.0464 -2.75
  255.1182 C20H15+ 2 255.1168 5.42
  256.1234 C13H21O3P+ 2 256.1223 4.45
  257.1252 C13H22O3P+ 1 257.1301 -19.04
  261.0672 C14H14O3P+ 2 261.0675 -1.11
  271.1443 C21H19+ 1 271.1481 -14.28
  279.0789 C14H16O4P+ 2 279.0781 3.11
  280.082 C14H17O4P+ 2 280.0859 -13.94
  369.1244 C21H22O4P+ 1 369.125 -1.69
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  65.0386 3550.8 131
  79.0535 1046.6 38
  91.0543 27020.2 999
  92.0599 1090.3 40
  107.0494 1656.9 61
  108.0556 250.9 9
  109.0657 317.6 11
  115.0545 273.6 10
  141.0693 1112.5 41
  152.0619 437.5 16
  153.0104 943.7 34
  153.0705 1218.1 45
  154.0757 204.1 7
  165.07 18026.1 666
  166.0772 22688.1 838
  167.0801 1384.1 51
  169.0049 412.2 15
  177.0696 237 8
  178.0765 1342 49
  179.0842 2649.2 97
  180.0901 887.9 32
  181.1017 2497.1 92
  182.071 257.1 9
  182.1083 508.9 18
  189.0306 1359.7 50
  195.0792 507.1 18
  196.088 3431.4 126
  197.0938 356.7 13
  199.1113 597.1 22
  200.1147 301.6 11
  215.0627 709.1 26
  225.0458 319.7 11
  239.0824 234.7 8
  240.0923 669.4 24
  241.1015 1874.5 69
  243.0574 12582.2 465
  244.0593 901.4 33
  246.0457 274.7 10
  255.1182 1073.7 39
  256.1234 3216.6 118
  257.1252 237.7 8
  261.0672 1066.6 39
  271.1443 214.4 7
  279.0789 5098.8 188
  280.082 377.1 13
  369.1244 4099 151
//