ACCESSION: MSBNK-Antwerp_Univ-AN117508
RECORD_TITLE: Tri-m-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 1175
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Tri-m-tolyl phosphate
CH$NAME: Tri-M-cresyl phosphate
CH$NAME: tris(3-methylphenyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₁O₄P
CH$EXACT_MASS: 368.1177
CH$SMILES: CC1=CC(=CC=C1)OP(=O)(OC2=CC=CC(=C2)C)OC3=CC=CC(=C3)C
CH$IUPAC: InChI=1S/C21H21O4P/c1-16-7-4-10-19(13-16)23-26(22,24-20-11-5-8-17(2)14-20)25-21-12-6-9-18(3)15-21/h4-15H,1-3H3
CH$LINK: CAS 563-04-2
CH$LINK: PUBCHEM CID:11232
CH$LINK: INCHIKEY RMLPZKRPSQVRAB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10758
CH$LINK: COMPTOX DTXSID4026216

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1429
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.145 min

MS$FOCUSED_ION: BASE_PEAK 391.1087
MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 136618.06
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$SPLASH: splash10-014l-5910000000-e4d4d78f85bb3fefaf8a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0388 C5H5+ 1 65.0386 4.06
  77.0387 C6H5+ 1 77.0386 1.52
  79.0554 C6H7+ 1 79.0542 14.46
  89.0379 C7H5+ 2 89.0386 -7.6
  91.0544 C7H7+ 1 91.0542 2
  107.0476 H12O4P+ 2 107.0468 7.28
  109.065 C7H9O+ 2 109.0648 1.78
  115.0521 C2H12O3P+ 2 115.0519 2.13
  121.0655 C8H9O+ 1 121.0648 5.59
  141.0709 C11H9+ 2 141.0699 7.59
  142.0786 C11H10+ 2 142.0777 5.99
  152.0626 C12H8+ 2 152.0621 3.52
  153.0076 C7H6O2P+ 1 153.01 -15.96
  153.0682 C5H14O3P+ 2 153.0675 4.59
  154.0775 C12H10+ 2 154.0777 -1
  165.0696 C13H9+ 2 165.0699 -1.62
  166.0769 C13H10+ 2 166.0777 -4.8
  167.0812 C6H16O3P+ 1 167.0832 -11.49
  168.0919 C6H17O3P+ 2 168.091 5.37
  178.0764 C7H15O3P+ 2 178.0753 5.98
  179.0848 C14H11+ 2 179.0855 -4.02
  180.0919 C7H17O3P+ 2 180.091 4.97
  181.063 C6H14O4P+ 2 181.0624 3.34
  181.1001 C14H13+ 2 181.1012 -6.03
  184.0868 C6H17O4P+ 2 184.0859 5.16
  187.0164 C7H8O4P+ 2 187.0155 5.04
  195.0799 C14H11O+ 2 195.0804 -2.62
  196.0879 C14H12O+ 2 196.0883 -1.67
  197.0505 C13H10P+ 1 197.0515 -4.98
  197.0946 C7H18O4P+ 2 197.0937 4.29
  211.0274 C13H8OP+ 1 211.0307 -15.63
  215.0596 C13H12OP+ 1 215.062 -11.41
  216.092 C10H17O3P+ 2 216.091 4.85
  239.0867 C19H11+ 2 239.0855 4.71
  240.0934 C19H12+ 2 240.0934 0.11
  241.101 C19H13+ 2 241.1012 -0.81
  242.1058 C12H19O3P+ 2 242.1066 -3.42
  243.0567 C14H12O2P+ 1 243.0569 -1.02
  243.1144 C12H20O3P+ 2 243.1145 -0.07
  244.0614 C14H13O2P+ 1 244.0648 -13.63
  253.0996 C13H18O3P+ 2 253.0988 3.28
  254.109 C20H14+ 2 254.109 0.09
  255.1153 C13H20O3P+ 2 255.1145 3.26
  256.124 C20H16+ 2 256.1247 -2.46
  261.0664 C14H14O3P+ 2 261.0675 -4.31
  279.0784 C14H16O4P+ 2 279.0781 1.08
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  65.0388 7638.3 235
  77.0387 1061 32
  79.0554 677.7 20
  89.0379 333.7 10
  91.0544 32335.1 999
  107.0476 1195.2 36
  109.065 921 28
  115.0521 469 14
  121.0655 208.3 6
  141.0709 1264.9 39
  142.0786 316.4 9
  152.0626 531.9 16
  153.0076 463.4 14
  153.0682 1153.7 35
  154.0775 331.6 10
  165.0696 29120.7 899
  166.0769 17244.6 532
  167.0812 2180.1 67
  168.0919 279.4 8
  178.0764 1614.4 49
  179.0848 1997.3 61
  180.0919 720.5 22
  181.063 553.9 17
  181.1001 852.4 26
  184.0868 247.8 7
  187.0164 311.4 9
  195.0799 1883.5 58
  196.0879 5357.8 165
  197.0505 311.2 9
  197.0946 570.5 17
  211.0274 200.6 6
  215.0596 530 16
  216.092 240.5 7
  239.0867 236.4 7
  240.0934 446.1 13
  241.101 1468.3 45
  242.1058 354.7 10
  243.0567 5052.6 156
  243.1144 293.2 9
  244.0614 814.2 25
  253.0996 246.5 7
  254.109 378 11
  255.1153 733.8 22
  256.124 832.4 25
  261.0664 316.9 9
  279.0784 1310.1 40
//