ACCESSION: MSBNK-Antwerp_Univ-AN111609
RECORD_TITLE: Tri-n-hexyl trimellitate; LC-ESI-QTOF; MS2; CE: 45eV; R=7000; [M+H]+
DATE: 2021.08.02
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 1116
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Tri-n-hexyl trimellitate
CH$NAME: trihexyl benzene-1,2,4-tricarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₇H₄₂O₆
CH$EXACT_MASS: 462.2981
CH$SMILES: CCCCCCOC(=O)C1=CC(=C(C=C1)C(=O)OCCCCCC)C(=O)OCCCCCC
CH$IUPAC: InChI=1S/C27H42O6/c1-4-7-10-13-18-31-25(28)22-16-17-23(26(29)32-19-14-11-8-5-2)24(21-22)27(30)33-20-15-12-9-6-3/h16-17,21H,4-15,18-20H2,1-3H3
CH$LINK: CAS 1528-49-0
CH$LINK: PUBCHEM CID:73718
CH$LINK: INCHIKEY MXHBQKVKHGQWRB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 66361
CH$LINK: COMPTOX DTXSID4052681

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-1440
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.114 min

MS$FOCUSED_ION: BASE_PEAK 371.1017
MS$FOCUSED_ION: PRECURSOR_M/Z 463.3054
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23328.37
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$SPLASH: splash10-0006-0900000000-5a722365a72eeea3ac5f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0183 C3H3O+ 1 55.0178 7.57
  57.0704 C4H9+ 1 57.0699 9.54
  69.0708 C5H9+ 1 69.0699 12.75
  81.0342 C5H5O+ 1 81.0335 8.85
  107.011 C6H3O2+ 1 107.0128 -16.41
  109.0282 C6H5O2+ 1 109.0284 -2
  137.0226 C7H5O3+ 1 137.0233 -5.16
  165.0173 C8H5O4+ 1 165.0182 -5.43
  193.0126 C9H5O5+ 1 193.0131 -2.96
  194.0163 C16H2+ 2 194.0151 5.99
  207.0307 C10H7O5+ 1 207.0288 9.06
  248.9837 C14HO5+ 1 248.9818 7.58
  265.0132 C15H5O5+ 2 265.0131 0.29
  277.1053 C15H17O5+ 2 277.1071 -6.22
  278.1095 C22H14+ 2 278.109 1.77
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.0183 404.2 31
  57.0704 242.4 18
  69.0708 208.9 16
  81.0342 545 42
  107.011 230 17
  109.0282 583 45
  137.0226 399 31
  165.0173 3091.3 240
  193.0126 12857.7 999
  194.0163 998 77
  207.0307 442.1 34
  248.9837 348.9 27
  265.0132 320.8 24
  277.1053 573.3 44
  278.1095 208.5 16
//