ACCESSION: MSBNK-Antwerp_Univ-AN117811
RECORD_TITLE: Tri-p-tolyl phosphate; LC-ESI-QTOF; MS2; CE: 55eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1454
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.109 min

MS$FOCUSED_ION: BASE_PEAK 369.1255
MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 198989.72
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$SPLASH: splash10-014l-8900000000-bbf2a38eef43a617acc5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0224 C4H3+ 1 51.0229 -10.26
  63.0235 C5H3+ 1 63.0229 8.62
  65.0388 C5H5+ 1 65.0386 3.48
  77.039 C6H5+ 1 77.0386 5.52
  79.0542 C6H7+ 1 79.0542 0.23
  89.0386 C7H5+ 1 89.0386 -0.25
  90.0467 C7H6+ 1 90.0464 3.67
  91.0545 C7H7+ 1 91.0542 2.53
  92.0577 H13O3P+ 1 92.0597 -22.03
  107.0489 C7H7O+ 2 107.0491 -1.94
  108.0576 C7H8O+ 1 108.057 6.1
  109.0632 H14O4P+ 2 109.0624 6.69
  115.0536 C9H7+ 2 115.0542 -5.34
  139.0521 C4H12O3P+ 2 139.0519 1.69
  141.0691 C11H9+ 2 141.0699 -5.41
  142.079 C11H10+ 1 142.0777 9.13
  143.0841 C4H16O3P+ 2 143.0832 6.32
  152.0622 C12H8+ 2 152.0621 1.22
  153.0093 C7H6O2P+ 1 153.01 -4.21
  153.0705 C12H9+ 2 153.0699 4.15
  154.0779 C12H10+ 2 154.0777 1.33
  155.0225 C7H8O2P+ 1 155.0256 -20.38
  164.0624 C13H8+ 2 164.0621 2.39
  165.0699 C13H9+ 2 165.0699 0.04
  166.0768 C13H10+ 2 166.0777 -5.43
  167.0828 C6H16O3P+ 2 167.0832 -2.02
  178.0765 C7H15O3P+ 2 178.0753 6.65
  179.0859 C14H11+ 2 179.0855 2.24
  180.0906 C7H17O3P+ 2 180.091 -2.12
  181.0639 C13H9O+ 2 181.0648 -4.94
  181.0975 C7H18O3P+ 2 181.0988 -7.22
  182.0698 C6H15O4P+ 2 182.0702 -2.49
  195.0801 C14H11O+ 2 195.0804 -1.55
  196.0877 C14H12O+ 2 196.0883 -2.7
  200.0386 C12H9OP+ 1 200.0386 0.45
  215.0623 C13H12OP+ 1 215.062 1.46
  226.0767 C18H10+ 2 226.0777 -4.46
  239.0867 C19H11+ 2 239.0855 4.94
  240.093 C19H12+ 2 240.0934 -1.34
  241.102 C19H13+ 2 241.1012 3.5
  243.0573 C14H12O2P+ 1 243.0569 1.5
  244.0576 C17H8O2+ 1 244.0519 23.54
  254.1123 C20H14+ 2 254.109 13.01
  255.1181 C20H15+ 2 255.1168 5.11
  256.1216 C13H21O3P+ 2 256.1223 -2.54
  279.0746 C14H16O4P+ 2 279.0781 -12.27
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  51.0224 547.6 11
  63.0235 890 19
  65.0388 25014.6 539
  77.039 7553.7 162
  79.0542 7407.9 159
  89.0386 258.4 5
  90.0467 1492.7 32
  91.0545 43450.1 936
  92.0577 1673.1 36
  107.0489 6111.6 131
  108.0576 775.1 16
  109.0632 490.9 10
  115.0536 631.7 13
  139.0521 346.1 7
  141.0691 1256 27
  142.079 731.4 15
  143.0841 258 5
  152.0622 1724.6 37
  153.0093 996.8 21
  153.0705 375.6 8
  154.0779 322.2 6
  155.0225 309.3 6
  164.0624 779.4 16
  165.0699 46344.8 999
  166.0768 12015.3 259
  167.0828 770.3 16
  178.0765 1748.2 37
  179.0859 1744.5 37
  180.0906 553.7 11
  181.0639 1332.8 28
  181.0975 230.3 4
  182.0698 355.7 7
  195.0801 4899.7 105
  196.0877 4813.2 103
  200.0386 480.7 10
  215.0623 918.5 19
  226.0767 402.2 8
  239.0867 792.1 17
  240.093 677.5 14
  241.102 803.7 17
  243.0573 1954.8 42
  244.0576 229.6 4
  254.1123 217.2 4
  255.1181 871.7 18
  256.1216 485.5 10
  279.0746 239.7 5
//