ACCESSION: MSBNK-Antwerp_Univ-AN117505
RECORD_TITLE: Tri-m-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-1466
AC$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 147962.59
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$SPLASH: splash10-014l-3943000000-a14579c639ab613b3780
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.43
  79.0531 C6H7+ 1 79.0542 -14.63
  91.0543 C7H7+ 1 91.0542 0.9
  92.0577 H13O3P+ 1 92.0597 -22.01
  98.9841 H4O4P+ 1 98.9842 -0.9
  105.07 C8H9+ 2 105.0699 1.19
  107.0489 C7H7O+ 2 107.0491 -2.32
  109.0646 C7H9O+ 2 109.0648 -2.12
  115.0544 C9H7+ 2 115.0542 1.23
  137.0143 C7H6OP+ 1 137.0151 -5.34
  141.0694 C11H9+ 2 141.0699 -3.23
  153.0705 C12H9+ 2 153.0699 4.34
  154.0738 C5H15O3P+ 1 154.0753 -9.73
  165.0696 C13H9+ 2 165.0699 -1.51
  166.0773 C13H10+ 2 166.0777 -2.7
  167.0811 C6H16O3P+ 1 167.0832 -12.3
  169.0954 C6H18O3P+ 1 169.0988 -20.06
  178.078 C14H10+ 2 178.0777 1.75
  179.0855 C14H11+ 2 179.0855 -0.19
  180.0922 C14H12+ 2 180.0934 -6.49
  181.1015 C14H13+ 2 181.1012 2.03
  182.1045 C7H19O3P+ 2 182.1066 -11.92
  189.0297 C7H10O4P+ 2 189.0311 -7.44
  193.0987 C8H18O3P+ 2 193.0988 -0.36
  194.0707 C7H15O4P+ 2 194.0702 2.29
  195.0787 C7H16O4P+ 2 195.0781 2.97
  196.0884 C14H12O+ 2 196.0883 0.59
  197.0954 C14H13O+ 2 197.0961 -3.65
  199.1108 C14H15O+ 2 199.1117 -4.57
  215.0638 C13H12OP+ 1 215.062 8.18
  215.0835 C10H16O3P+ 2 215.0832 1.46
  226.076 C11H15O3P+ 2 226.0753 2.76
  229.0996 C11H18O3P+ 2 229.0988 3.63
  239.0835 C12H16O3P+ 2 239.0832 1.61
  241.1008 C19H13+ 2 241.1012 -1.44
  243.0569 C14H12O2P+ 1 243.0569 -0.27
  244.0592 C14H13O2P+ 1 244.0648 -22.83
  255.1144 C13H20O3P+ 2 255.1145 -0.37
  256.049 C18H8O2+ 2 256.0519 -11.07
  256.1238 C20H16+ 2 256.1247 -3.24
  257.1306 C13H22O3P+ 2 257.1301 2.07
  261.0671 C14H14O3P+ 2 261.0675 -1.44
  262.0701 C14H15O3P+ 1 262.0753 -19.91
  271.1457 C21H19+ 1 271.1481 -8.88
  279.0782 C14H16O4P+ 2 279.0781 0.37
  280.0818 C14H17O4P+ 2 280.0859 -14.57
  333.1071 C21H18O2P+ 2 333.1039 9.61
  369.1251 C21H22O4P+ 1 369.125 0.13
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  65.0386 1894.5 86
  79.0531 381.2 17
  91.0543 17689.7 803
  92.0577 779.5 35
  98.9841 426 19
  105.07 384.2 17
  107.0489 2414.6 109
  109.0646 925 42
  115.0544 255.3 11
  137.0143 227.3 10
  141.0694 927.7 42
  153.0705 2186 99
  154.0738 360.5 16
  165.0696 13409.6 609
  166.0773 21980.1 999
  167.0811 2033.2 92
  169.0954 282.3 12
  178.078 635.2 28
  179.0855 2598 118
  180.0922 895.4 40
  181.1015 4476.9 203
  182.1045 458.6 20
  189.0297 1150.4 52
  193.0987 243.3 11
  194.0707 265.6 12
  195.0787 225 10
  196.0884 2388.4 108
  197.0954 767.7 34
  199.1108 1424.6 64
  215.0638 212.2 9
  215.0835 281.5 12
  226.076 213.4 9
  229.0996 309.2 14
  239.0835 475 21
  241.1008 1017.1 46
  243.0569 12455.9 566
  244.0592 682.3 31
  255.1144 1151 52
  256.049 255 11
  256.1238 3691.1 167
  257.1306 439.1 19
  261.0671 4518.5 205
  262.0701 656.4 29
  271.1457 259.5 11
  279.0782 5263.4 239
  280.0818 435.9 19
  333.1071 224.9 10
  369.1251 20257.9 920
//