ACCESSION: MSBNK-Antwerp_Univ-AN117807
RECORD_TITLE: Tri-p-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 1178
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Tri-p-tolyl phosphate
CH$NAME: Tricresyl phosphate
CH$NAME: tris(4-methylphenyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₁O₄P
CH$EXACT_MASS: 368.1177
CH$SMILES: CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C
CH$IUPAC: InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3
CH$LINK: CAS 1330-78-5
CH$LINK: PUBCHEM CID:6529
CH$LINK: INCHIKEY BOSMZFBHAYFUBJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6281
CH$LINK: COMPTOX DTXSID5052676

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1385
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.109 min

MS$FOCUSED_ION: BASE_PEAK 369.1248
MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 232846.98
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$SPLASH: splash10-014l-4920000000-a6cef99fa93719fc25a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0226 C4H3+ 1 51.0229 -5.58
  57.0699 C4H9+ 1 57.0699 1.01
  65.0386 C5H5+ 1 65.0386 0.49
  77.0388 C6H5+ 1 77.0386 3.51
  79.0541 C6H7+ 1 79.0542 -1.18
  90.0466 C7H6+ 1 90.0464 2.3
  91.0544 C7H7+ 1 91.0542 1.95
  92.0577 H13O3P+ 1 92.0597 -21.36
  105.0689 C8H9+ 2 105.0699 -9.29
  107.0487 C7H7O+ 2 107.0491 -3.88
  108.0544 H13O4P+ 2 108.0546 -1.38
  109.0648 C7H9O+ 2 109.0648 0.51
  115.0516 C2H12O3P+ 2 115.0519 -2.43
  129.0687 C10H9+ 2 129.0699 -9.01
  139.0519 C4H12O3P+ 2 139.0519 0.34
  141.0698 C11H9+ 2 141.0699 -0.45
  142.0733 C4H15O3P+ 1 142.0753 -14.07
  152.0612 C12H8+ 2 152.0621 -5.5
  153.0097 C7H6O2P+ 1 153.01 -2.02
  153.0689 C12H9+ 2 153.0699 -6.46
  154.0151 C7H7O2P+ 1 154.0178 -17.54
  154.0775 C12H10+ 2 154.0777 -1.18
  157.0997 C5H18O3P+ 2 157.0988 5.68
  165.0696 C13H9+ 2 165.0699 -1.82
  166.0771 C13H10+ 2 166.0777 -3.89
  167.0799 C6H16O3P+ 1 167.0832 -19.51
  171.0197 C7H8O3P+ 2 171.0206 -5.03
  178.0764 C7H15O3P+ 2 178.0753 6.16
  179.0843 C7H16O3P+ 2 179.0832 6.28
  180.0932 C14H12+ 2 180.0934 -0.96
  181.062 C6H14O4P+ 2 181.0624 -2.29
  181.1001 C14H13+ 2 181.1012 -6.14
  184.0874 C13H12O+ 2 184.0883 -4.76
  187.0122 C7H8O4P+ 1 187.0155 -17.34
  189.0296 C7H10O4P+ 2 189.0311 -8.31
  195.0793 C14H11O+ 2 195.0804 -6.04
  196.0876 C14H12O+ 2 196.0883 -3.16
  197.0922 C7H18O4P+ 2 197.0937 -7.52
  198.1016 C7H19O4P+ 2 198.1015 0.38
  199.1116 C14H15O+ 2 199.1117 -0.74
  215.0614 C13H12OP+ 1 215.062 -2.74
  215.0815 C10H16O3P+ 2 215.0832 -7.62
  216.0936 C17H12+ 2 216.0934 1.24
  226.077 C18H10+ 2 226.0777 -3.12
  229.0994 C11H18O3P+ 2 229.0988 2.54
  239.0862 C19H11+ 2 239.0855 3
  240.0909 C12H17O3P+ 2 240.091 -0.49
  241.1018 C19H13+ 2 241.1012 2.67
  243.0562 C14H12O2P+ 1 243.0569 -3.25
  244.0608 C14H13O2P+ 1 244.0648 -16.37
  255.1162 C20H15+ 2 255.1168 -2.51
  256.1243 C20H16+ 2 256.1247 -1.57
  257.1281 C13H22O3P+ 2 257.1301 -7.72
  261.0658 C14H14O3P+ 2 261.0675 -6.59
  279.078 C14H16O4P+ 2 279.0781 -0.41
  280.0776 C17H12O4+ 1 280.073 16.46
  369.1219 C21H22O4P+ 1 369.125 -8.45
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  51.0226 360.8 8
  57.0699 406.3 9
  65.0386 8735.7 205
  77.0388 2748.8 64
  79.0541 6041.5 141
  90.0466 658.2 15
  91.0544 42561.3 999
  92.0577 2164.1 50
  105.0689 272.2 6
  107.0487 11531.9 270
  108.0544 634.9 14
  109.0648 1451.2 34
  115.0516 264.3 6
  129.0687 289.5 6
  139.0519 248.3 5
  141.0698 1452 34
  142.0733 253.5 5
  152.0612 625.5 14
  153.0097 861.1 20
  153.0689 2782.4 65
  154.0151 462.1 10
  154.0775 290.1 6
  157.0997 227.6 5
  165.0696 33045.9 775
  166.0771 36131.6 848
  167.0799 2403.3 56
  171.0197 305.4 7
  178.0764 1747.7 41
  179.0843 3616.5 84
  180.0932 1262.9 29
  181.062 458.6 10
  181.1001 3143.7 73
  184.0874 596.1 13
  187.0122 306.7 7
  189.0296 636.1 14
  195.0793 2118.1 49
  196.0876 5953.3 139
  197.0922 1157.3 27
  198.1016 271.9 6
  199.1116 630 14
  215.0614 1237.4 29
  215.0815 743.5 17
  216.0936 205.2 4
  226.077 218.8 5
  229.0994 258.4 6
  239.0862 460.9 10
  240.0909 679.5 15
  241.1018 2334.8 54
  243.0562 14649 343
  244.0608 1022.1 23
  255.1162 2583.3 60
  256.1243 2445.8 57
  257.1281 596.7 14
  261.0658 1348.3 31
  279.078 6503.6 152
  280.0776 787.1 18
  369.1219 1870.4 43
//