ACCESSION: MSBNK-Antwerp_Univ-AN117705
RECORD_TITLE: Tri-o-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1472
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.110 min

MS$FOCUSED_ION: BASE_PEAK 369.1252
MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 245503.81
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$SPLASH: splash10-014l-4932000000-cf64bf9546c8889a72ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.78
  77.0385 C6H5+ 1 77.0386 -0.82
  79.0532 C6H7+ 1 79.0542 -12.78
  91.0543 C7H7+ 1 91.0542 0.58
  92.0575 H13O3P+ 1 92.0597 -23.41
  98.9839 H4O4P+ 1 98.9842 -2.89
  105.033 C7H5O+ 2 105.0335 -4.77
  105.0703 C8H9+ 1 105.0699 4.24
  107.0484 C7H7O+ 2 107.0491 -6.66
  109.0639 C7H9O+ 2 109.0648 -8.55
  115.055 C9H7+ 1 115.0542 6.4
  119.0484 C8H7O+ 2 119.0491 -6.01
  121.0653 C8H9O+ 2 121.0648 4.53
  128.0627 C10H8+ 2 128.0621 5.45
  129.0685 C10H9+ 2 129.0699 -10.39
  141.0697 C11H9+ 2 141.0699 -1.27
  152.0594 C5H13O3P+ 2 152.0597 -1.7
  153.0098 C7H6O2P+ 1 153.01 -1.14
  153.0689 C12H9+ 2 153.0699 -6.53
  165.0698 C13H9+ 2 165.0699 -0.3
  166.0772 C13H10+ 2 166.0777 -2.74
  167.081 C6H16O3P+ 1 167.0832 -12.95
  169.101 C13H13+ 2 169.1012 -1.3
  178.0775 C14H10+ 2 178.0777 -0.96
  179.0849 C14H11+ 2 179.0855 -3.67
  180.0908 C7H17O3P+ 2 180.091 -0.86
  181.1008 C14H13+ 2 181.1012 -1.81
  182.072 C13H10O+ 2 182.0726 -3.64
  182.1044 C7H19O3P+ 1 182.1066 -12
  186.0043 C7H7O4P+ 1 186.0076 -17.75
  187.0132 C7H8O4P+ 2 187.0155 -12.13
  188.021 C7H9O4P+ 2 188.0233 -12.03
  189.0301 C7H10O4P+ 2 189.0311 -5.57
  195.0795 C14H11O+ 2 195.0804 -4.82
  196.0861 C7H17O4P+ 2 196.0859 0.91
  197.0529 C13H10P+ 1 197.0515 7.14
  197.0961 C14H13O+ 2 197.0961 -0.17
  198.0988 C7H19O4P+ 1 198.1015 -13.71
  199.1116 C14H15O+ 2 199.1117 -0.95
  215.0588 C13H12OP+ 1 215.062 -14.78
  215.0818 C10H16O3P+ 2 215.0832 -6.14
  229.103 C18H13+ 2 229.1012 8.08
  230.1084 C18H14+ 2 230.109 -2.72
  239.0851 C19H11+ 2 239.0855 -1.9
  241.1003 C19H13+ 2 241.1012 -3.47
  242.1058 C12H19O3P+ 2 242.1066 -3.59
  243.0566 C14H12O2P+ 1 243.0569 -1.39
  244.0634 C14H13O2P+ 1 244.0648 -5.68
  254.1077 C13H19O3P+ 2 254.1066 4.38
  255.1166 C20H15+ 2 255.1168 -1.08
  256.1237 C20H16+ 2 256.1247 -3.73
  257.1273 C13H22O3P+ 2 257.1301 -11.08
  259.0519 C14H12O3P+ 2 259.0519 0.22
  261.0669 C14H14O3P+ 2 261.0675 -2.27
  262.0705 C14H15O3P+ 1 262.0753 -18.26
  271.1472 C21H19+ 1 271.1481 -3.41
  277.0604 C14H14O4P+ 2 277.0624 -7.22
  278.0629 C17H10O4+ 1 278.0574 19.94
  279.0784 C14H16O4P+ 2 279.0781 1.13
  280.0812 C14H17O4P+ 1 280.0859 -16.73
  333.1039 C21H18O2P+ 2 333.1039 0
  351.1162 C21H20O3P+ 1 351.1145 4.92
  369.1251 C21H22O4P+ 1 369.125 0.11
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  65.0384 5304 109
  77.0385 521.2 10
  79.0532 388 7
  91.0543 48531.3 999
  92.0575 1814.3 37
  98.9839 270.4 5
  105.033 428.8 8
  105.0703 1427.5 29
  107.0484 4055.3 83
  109.0639 475.6 9
  115.055 486.8 10
  119.0484 265.7 5
  121.0653 1124.6 23
  128.0627 272.4 5
  129.0685 364.5 7
  141.0697 1326.1 27
  152.0594 345.5 7
  153.0098 1610.7 33
  153.0689 2502.5 51
  165.0698 18784.8 386
  166.0772 29865.9 614
  167.081 2191 45
  169.101 777 15
  178.0775 3911.6 80
  179.0849 9543.6 196
  180.0908 1205.5 24
  181.1008 8873.6 182
  182.072 543.8 11
  182.1044 715.5 14
  186.0043 343.1 7
  187.0132 847.3 17
  188.021 211.4 4
  189.0301 5631.8 115
  195.0795 613.7 12
  196.0861 406.1 8
  197.0529 306.2 6
  197.0961 3980.3 81
  198.0988 736.8 15
  199.1116 670.8 13
  215.0588 352 7
  215.0818 211 4
  229.103 312.1 6
  230.1084 302.9 6
  239.0851 205.7 4
  241.1003 1780.2 36
  242.1058 413.8 8
  243.0566 4860.4 100
  244.0634 347.1 7
  254.1077 201.2 4
  255.1166 1614.7 33
  256.1237 6062.7 124
  257.1273 758.5 15
  259.0519 405.1 8
  261.0669 7096.2 146
  262.0705 548.1 11
  271.1472 848.2 17
  277.0604 1983.4 40
  278.0629 391.5 8
  279.0784 10558.9 217
  280.0812 460 9
  333.1039 464 9
  351.1162 384 7
  369.1251 23694.6 487
//