ACCESSION: MSBNK-Antwerp_Univ-AN117708
RECORD_TITLE: Tri-o-tolyl phosphate; LC-ESI-QTOF; MS2; CE: 40eV; 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 1177
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Tri-o-tolyl phosphate
CH$NAME: Tri-O-cresyl phosphate
CH$NAME: tris(2-methylphenyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₁O₄P
CH$EXACT_MASS: 368.1177
CH$SMILES: CC1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C)OC3=CC=CC=C3C
CH$IUPAC: InChI=1S/C21H21O4P/c1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3/h4-15H,1-3H3
CH$LINK: CAS 78-30-8
CH$LINK: PUBCHEM CID:6527
CH$LINK: INCHIKEY YSMRWXYRXBRSND-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21106216
CH$LINK: COMPTOX DTXSID6032192

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1477
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.146 min

MS$FOCUSED_ION: BASE_PEAK 391.1072
MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 132028.16
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$SPLASH: splash10-00kf-9800000000-e28e08bf3a51092a5064
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0235 C4H3+ 1 51.0229 11.8
  65.0385 C5H5+ 1 65.0386 -0.52
  79.0537 C6H7+ 1 79.0542 -6.59
  91.054 C7H7+ 2 91.0542 -2.39
  92.0576 H13O3P+ 1 92.0597 -23.12
  105.0328 C7H5O+ 2 105.0335 -6.9
  105.07 C8H9+ 2 105.0699 1.28
  107.0482 C7H7O+ 2 107.0491 -8.51
  109.0651 C7H9O+ 2 109.0648 2.76
  115.0516 C9H7+ 2 115.0542 -22.42
  121.0657 C8H9O+ 1 121.0648 7.82
  140.0569 C4H13O3P+ 1 140.0597 -20.12
  141.0678 C4H14O3P+ 2 141.0675 2.32
  152.06 C5H13O3P+ 2 152.0597 2.29
  153.0092 C7H6O2P+ 1 153.01 -5.08
  153.0685 C5H14O3P+ 2 153.0675 6.2
  164.061 C13H8+ 2 164.0621 -6.61
  165.069 C13H9+ 2 165.0699 -5.37
  166.0763 C6H15O3P+ 2 166.0753 6.08
  167.0811 C6H16O3P+ 1 167.0832 -12.2
  169.1001 C13H13+ 2 169.1012 -6.41
  171.0202 C7H8O3P+ 2 171.0206 -2.32
  178.0764 C7H15O3P+ 2 178.0753 6.27
  179.0842 C7H16O3P+ 2 179.0832 6.05
  180.0896 C7H17O3P+ 2 180.091 -7.86
  181.064 C13H9O+ 2 181.0648 -4.21
  181.0999 C7H18O3P+ 2 181.0988 5.96
  182.0716 C13H10O+ 2 182.0726 -5.67
  184.9999 C7H6O4P+ 2 184.9998 0.33
  187.0133 C7H8O4P+ 2 187.0155 -11.71
  195.0812 C14H11O+ 2 195.0804 3.66
  196.0882 C14H12O+ 2 196.0883 -0.37
  197.0945 C7H18O4P+ 2 197.0937 3.86
  200.0377 C12H9OP+ 1 200.0386 -4.41
  213.0456 C13H10OP+ 1 213.0464 -3.5
  215.0857 C10H16O3P+ 2 215.0832 11.76
  216.0929 C17H12+ 2 216.0934 -1.91
  240.092 C12H17O3P+ 2 240.091 4.2
  241.1002 C19H13+ 2 241.1012 -3.94
  243.0537 C14H12O2P+ 1 243.0569 -13.49
  244.0576 C17H8O2+ 1 244.0519 23.4
  253.0987 C13H18O3P+ 2 253.0988 -0.28
  254.1065 C13H19O3P+ 2 254.1066 -0.36
  255.1141 C13H20O3P+ 2 255.1145 -1.58
  256.123 C13H21O3P+ 2 256.1223 2.89
  261.0629 C14H14O3P+ 1 261.0675 -17.58
  277.0605 C14H14O4P+ 2 277.0624 -6.82
  279.077 C14H16O4P+ 2 279.0781 -3.81
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  51.0235 389.2 8
  65.0385 11328.2 254
  79.0537 582.1 13
  91.054 44386.8 999
  92.0576 2279 51
  105.0328 331.7 7
  105.07 536.4 12
  107.0482 2979.8 67
  109.0651 468.7 10
  115.0516 232.5 5
  121.0657 758.3 17
  140.0569 228.4 5
  141.0678 756.4 17
  152.06 551.5 12
  153.0092 1328.1 29
  153.0685 448.8 10
  164.061 281.3 6
  165.069 20160.4 453
  166.0763 12249.6 275
  167.0811 960 21
  169.1001 284.4 6
  171.0202 232 5
  178.0764 5288.1 119
  179.0842 4185.9 94
  180.0896 496.2 11
  181.064 472.1 10
  181.0999 713.8 16
  182.0716 663.1 14
  184.9999 210.3 4
  187.0133 353.4 7
  195.0812 286.5 6
  196.0882 418.5 9
  197.0945 839.8 18
  200.0377 212.7 4
  213.0456 266 5
  215.0857 246.8 5
  216.0929 359.1 8
  240.092 365.4 8
  241.1002 1032.8 23
  243.0537 316.1 7
  244.0576 217.5 4
  253.0987 229.5 5
  254.1065 445.5 10
  255.1141 526 11
  256.123 332 7
  261.0629 360.6 8
  277.0605 281.3 6
  279.077 904.7 20
//