ACCESSION: MSBNK-Antwerp_Univ-AN117504
RECORD_TITLE: Tri-m-tolyl phosphate; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 65-1403
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.145 min

MS$FOCUSED_ION: BASE_PEAK 391.1083
MS$FOCUSED_ION: PRECURSOR_M/Z 369.125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 149794.35
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$SPLASH: splash10-014i-1649000000-d1d2cc37a53ca2c18d3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0391 C5H5+ 1 65.0386 7.36
  79.0534 C6H7+ 1 79.0542 -9.98
  91.0541 C7H7+ 2 91.0542 -1.46
  107.0489 C7H7O+ 2 107.0491 -2.06
  109.0613 H14O4P+ 1 109.0624 -10.64
  141.0699 C11H9+ 2 141.0699 -0.11
  152.0613 C12H8+ 2 152.0621 -5.13
  153.0092 C7H6O2P+ 1 153.01 -5.38
  153.0694 C12H9+ 2 153.0699 -3.44
  154.0725 C5H15O3P+ 1 154.0753 -18.57
  165.0693 C13H9+ 2 165.0699 -3.4
  166.0772 C13H10+ 2 166.0777 -2.9
  167.0806 C6H16O3P+ 1 167.0832 -15.55
  169.1012 C6H18O3P+ 2 169.0988 14.05
  178.0742 C7H15O3P+ 2 178.0753 -6.37
  179.0839 C7H16O3P+ 2 179.0832 3.95
  180.0926 C14H12+ 2 180.0934 -4.18
  181.1006 C14H13+ 2 181.1012 -3.46
  182.1027 C7H19O3P+ 1 182.1066 -21.33
  187.0138 C7H8O4P+ 2 187.0155 -8.74
  189.0309 C7H10O4P+ 2 189.0311 -1.28
  195.0785 C7H16O4P+ 2 195.0781 1.98
  196.0881 C14H12O+ 2 196.0883 -0.8
  197.0972 C14H13O+ 2 197.0961 5.78
  199.1106 C7H20O4P+ 2 199.1094 5.93
  200.1164 C7H21O4P+ 2 200.1172 -4.19
  215.0613 C13H12OP+ 1 215.062 -3.35
  241.0991 C12H18O3P+ 2 241.0988 1.27
  243.0565 C14H12O2P+ 1 243.0569 -1.73
  244.0595 C14H13O2P+ 1 244.0648 -21.59
  255.1175 C20H15+ 2 255.1168 2.54
  256.124 C20H16+ 2 256.1247 -2.36
  257.1279 C13H22O3P+ 2 257.1301 -8.56
  261.0676 C14H14O3P+ 2 261.0675 0.39
  262.0684 C17H10O3+ 1 262.0624 22.58
  271.145 C21H19+ 1 271.1481 -11.59
  277.061 C14H14O4P+ 2 277.0624 -5.08
  279.0772 C14H16O4P+ 2 279.0781 -3.2
  280.0803 C14H17O4P+ 1 280.0859 -20.03
  333.105 C21H18O2P+ 2 333.1039 3.21
  351.1142 C21H20O3P+ 1 351.1145 -0.87
  369.1249 C21H22O4P+ 1 369.125 -0.3
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  65.0391 772.8 14
  79.0534 260.6 4
  91.0541 8766.2 160
  107.0489 731.7 13
  109.0613 251.1 4
  141.0699 408.3 7
  152.0613 202.3 3
  153.0092 492.9 9
  153.0694 1369.3 25
  154.0725 372.6 6
  165.0693 7103.3 129
  166.0772 11885.2 217
  167.0806 1083.4 19
  169.1012 238 4
  178.0742 205.6 3
  179.0839 2811.6 51
  180.0926 512 9
  181.1006 4336.1 79
  182.1027 358.3 6
  187.0138 481.4 8
  189.0309 2518.2 46
  195.0785 265.7 4
  196.0881 681.8 12
  197.0972 1112.1 20
  199.1106 1408.8 25
  200.1164 353.6 6
  215.0613 279.6 5
  241.0991 923.3 16
  243.0565 9752.1 178
  244.0595 723.6 13
  255.1175 321.3 5
  256.124 2747.2 50
  257.1279 723.9 13
  261.0676 5478.2 100
  262.0684 606.9 11
  271.145 554.5 10
  277.061 294.1 5
  279.0772 3111.6 56
  280.0803 436.1 7
  333.105 418.8 7
  351.1142 1004.2 18
  369.1249 54608.5 999
//