ACCESSION: MSBNK-Antwerp_Univ-AN117707
RECORD_TITLE: Tri-o-tolyl phosphate; LC-ESI-QTOF; MS2; CE: 35eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1411
AC$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 137293.2
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$SPLASH: splash10-00kf-7910000000-79050e82811602a53188
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.022 C4H3+ 1 51.0229 -19.02
  55.0167 C3H3O+ 1 55.0178 -21.1
  63.0234 C5H3+ 1 63.0229 6.95
  65.0383 C5H5+ 1 65.0386 -4.97
  77.0394 C6H5+ 1 77.0386 10.07
  79.0542 C6H7+ 1 79.0542 0
  91.054 C7H7+ 2 91.0542 -2.86
  105.0699 C8H9+ 2 105.0699 0.53
  107.0479 H12O4P+ 2 107.0468 10.77
  109.0625 H14O4P+ 2 109.0624 0.74
  115.0548 C9H7+ 1 115.0542 5.36
  119.0476 CH12O4P+ 2 119.0468 7.25
  121.0645 C8H9O+ 2 121.0648 -2.1
  141.0684 C4H14O3P+ 2 141.0675 6.64
  153.0085 C7H6O2P+ 1 153.01 -10
  153.069 C12H9+ 2 153.0699 -5.49
  154.0768 C12H10+ 2 154.0777 -5.92
  155.0835 C5H16O3P+ 2 155.0832 2.38
  164.0612 C13H8+ 2 164.0621 -5.09
  165.0691 C13H9+ 2 165.0699 -4.91
  166.077 C13H10+ 2 166.0777 -4.02
  167.0809 C6H16O3P+ 1 167.0832 -13.27
  169.1004 C13H13+ 2 169.1012 -4.8
  178.0763 C7H15O3P+ 2 178.0753 5.45
  179.0845 C14H11+ 2 179.0855 -5.82
  180.0905 C7H17O3P+ 2 180.091 -2.56
  181.0638 C13H9O+ 2 181.0648 -5.61
  181.0993 C7H18O3P+ 2 181.0988 2.59
  182.0706 C6H15O4P+ 2 182.0702 2.17
  187.0143 C7H8O4P+ 2 187.0155 -6.06
  189.0293 C7H10O4P+ 2 189.0311 -9.59
  195.0792 C7H16O4P+ 2 195.0781 5.56
  196.0859 C7H17O4P+ 2 196.0859 0.19
  197.0947 C7H18O4P+ 2 197.0937 5.09
  215.08 C10H16O3P+ 1 215.0832 -14.62
  226.0754 C11H15O3P+ 2 226.0753 0.14
  239.0836 C12H16O3P+ 2 239.0832 1.69
  241.1007 C19H13+ 2 241.1012 -1.78
  242.1043 C12H19O3P+ 2 242.1066 -9.66
  243.0563 C14H12O2P+ 1 243.0569 -2.72
  253.0969 C13H18O3P+ 2 253.0988 -7.71
  255.1167 C20H15+ 2 255.1168 -0.57
  256.1237 C20H16+ 2 256.1247 -3.9
  261.066 C14H14O3P+ 2 261.0675 -5.75
  277.0636 C21H9O+ 2 277.0648 -4.27
  279.0779 C14H16O4P+ 2 279.0781 -0.76
  280.077 C17H12O4+ 1 280.073 14.28
  369.1185 C21H22O4P+ 1 369.125 -17.57
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  51.022 336.8 7
  55.0167 246.1 5
  63.0234 245.4 5
  65.0383 8846.9 207
  77.0394 1021.2 23
  79.0542 417.5 9
  91.054 42596.7 999
  105.0699 798.6 18
  107.0479 2916.6 68
  109.0625 383.8 9
  115.0548 389 9
  119.0476 345.4 8
  121.0645 826.1 19
  141.0684 1311.1 30
  153.0085 1475.1 34
  153.069 932.1 21
  154.0768 310.8 7
  155.0835 220.3 5
  164.0612 260.3 6
  165.0691 16600.7 389
  166.077 15450.5 362
  167.0809 1987.9 46
  169.1004 209.1 4
  178.0763 4222 99
  179.0845 4058.4 95
  180.0905 1144.7 26
  181.0638 380.4 8
  181.0993 1812.5 42
  182.0706 204.3 4
  187.0143 395.7 9
  189.0293 1045.3 24
  195.0792 1131.2 26
  196.0859 711.3 16
  197.0947 1612.6 37
  215.08 305.7 7
  226.0754 263.7 6
  239.0836 221.6 5
  241.1007 1338.9 31
  242.1043 442.7 10
  243.0563 1504.1 35
  253.0969 303.3 7
  255.1167 928.6 21
  256.1237 1184.3 27
  261.066 319.3 7
  277.0636 271.3 6
  279.0779 1818 42
  280.077 364.4 8
  369.1185 430.4 10
//