ACCESSION: MSBNK-Antwerp_Univ-AN117805
RECORD_TITLE: Tri-p-tolyl phosphate; LC-ESI-QTOF; MS2; CE: 25eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1431
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.111 min

MS$FOCUSED_ION: BASE_PEAK 369.125
MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 265865.59
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$SPLASH: splash10-014i-2953000000-1752db09f80573aabc98
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0393 C5H5+ 1 65.0386 10.66
  77.0389 C6H5+ 1 77.0386 4.04
  79.0538 C6H7+ 1 79.0542 -4.82
  81.0695 C6H9+ 1 81.0699 -4.6
  90.0458 C7H6+ 2 90.0464 -6.33
  91.0543 C7H7+ 1 91.0542 1.27
  92.058 H13O3P+ 1 92.0597 -18.4
  105.0691 C8H9+ 2 105.0699 -7.73
  107.0488 C7H7O+ 2 107.0491 -2.77
  108.0542 H13O4P+ 1 108.0546 -3.55
  109.0647 C7H9O+ 2 109.0648 -0.56
  115.054 C9H7+ 2 115.0542 -2
  129.0689 C10H9+ 2 129.0699 -7.85
  135.0423 C8H7O2+ 1 135.0441 -12.93
  141.0702 C11H9+ 2 141.0699 2.4
  142.0746 C4H15O3P+ 2 142.0753 -4.89
  143.0844 C11H11+ 2 143.0855 -7.93
  152.0607 C5H13O3P+ 2 152.0597 6.65
  153.0083 C7H6O2P+ 1 153.01 -10.87
  153.0706 C12H9+ 2 153.0699 4.64
  154.0177 C7H7O2P+ 1 154.0178 -0.48
  165.0695 C13H9+ 2 165.0699 -2.43
  166.0773 C13H10+ 2 166.0777 -2.57
  167.0814 C6H16O3P+ 2 167.0832 -10.81
  171.0183 C7H8O3P+ 1 171.0206 -12.95
  171.1178 C13H15+ 2 171.1168 5.48
  178.0758 C7H15O3P+ 2 178.0753 2.61
  179.0852 C14H11+ 2 179.0855 -1.63
  180.0936 C14H12+ 2 180.0934 1.38
  181.1013 C14H13+ 2 181.1012 0.86
  182.1046 C7H19O3P+ 2 182.1066 -11.19
  184.0891 C13H12O+ 2 184.0883 4.64
  187.0123 C7H8O4P+ 1 187.0155 -16.89
  189.0301 C7H10O4P+ 2 189.0311 -5.61
  195.0771 C7H16O4P+ 2 195.0781 -5.12
  196.0877 C14H12O+ 2 196.0883 -2.73
  197.0947 C7H18O4P+ 2 197.0937 4.71
  198.1002 C7H19O4P+ 2 198.1015 -6.84
  199.112 C14H15O+ 2 199.1117 1.26
  200.0377 C12H9OP+ 1 200.0386 -4.29
  200.1155 C7H21O4P+ 2 200.1172 -8.23
  215.0615 C13H12OP+ 1 215.062 -2.5
  216.0919 C10H17O3P+ 2 216.091 4.4
  229.0984 C11H18O3P+ 2 229.0988 -1.91
  240.0912 C12H17O3P+ 2 240.091 1.08
  241.1016 C19H13+ 2 241.1012 1.92
  243.0567 C14H12O2P+ 1 243.0569 -1.16
  244.0608 C14H13O2P+ 1 244.0648 -16.2
  255.1157 C20H15+ 2 255.1168 -4.52
  256.1237 C20H16+ 2 256.1247 -3.79
  257.1267 C13H22O3P+ 2 257.1301 -13.34
  261.0671 C14H14O3P+ 2 261.0675 -1.68
  262.0697 C14H15O3P+ 1 262.0753 -21.43
  270.1408 C21H18+ 1 270.1403 1.91
  271.1498 C21H19+ 1 271.1481 5.99
  278.0679 C14H15O4P+ 2 278.0702 -8.39
  279.0774 C14H16O4P+ 2 279.0781 -2.32
  280.0822 C14H17O4P+ 2 280.0859 -13.32
  333.1041 C21H18O2P+ 2 333.1039 0.49
  351.112 C21H20O3P+ 1 351.1145 -6.99
  369.1247 C21H22O4P+ 1 369.125 -0.83
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  65.0393 2928.1 69
  77.0389 1088.4 25
  79.0538 2974.8 70
  81.0695 203.1 4
  90.0458 210.9 4
  91.0543 20990.3 496
  92.058 920.8 21
  105.0691 559.1 13
  107.0488 13379.3 316
  108.0542 785 18
  109.0647 1351.1 31
  115.054 293.2 6
  129.0689 360.2 8
  135.0423 236.3 5
  141.0702 1566.2 37
  142.0746 215.8 5
  143.0844 295.1 6
  152.0607 236.3 5
  153.0083 900.6 21
  153.0706 2521.2 59
  154.0177 855.7 20
  165.0695 21208.4 501
  166.0773 37934.9 896
  167.0814 2418.7 57
  171.0183 613.7 14
  171.1178 248.7 5
  178.0758 548.9 12
  179.0852 2967.5 70
  180.0936 1809 42
  181.1013 6331.5 149
  182.1046 963.3 22
  184.0891 437.7 10
  187.0123 259.5 6
  189.0301 1549.8 36
  195.0771 310.6 7
  196.0877 2450.2 57
  197.0947 826.8 19
  198.1002 357.1 8
  199.112 1539.3 36
  200.0377 246.4 5
  200.1155 219.6 5
  215.0615 757 17
  216.0919 242.4 5
  229.0984 702.9 16
  240.0912 438 10
  241.1016 2363.2 55
  243.0567 25574.2 604
  244.0608 2130.6 50
  255.1157 2035 48
  256.1237 7018.5 165
  257.1267 947.5 22
  261.0671 8617.4 203
  262.0697 1279.8 30
  270.1408 244.3 5
  271.1498 685.1 16
  278.0679 243.6 5
  279.0774 11337.4 267
  280.0822 910.5 21
  333.1041 405 9
  351.112 566.1 13
  369.1247 42268.4 999
//