ACCESSION: MSBNK-Antwerp_Univ-AN111607
RECORD_TITLE: Tri-n-hexyl trimellitate; LC-ESI-QTOF; MS2; CE: 35eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-1250
AC$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 24862.78
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$SPLASH: splash10-0006-0930000000-309385ad543add0dcf43
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0708 C4H9+ 1 57.0699 16.4
  81.0328 C5H5O+ 1 81.0335 -8.29
  109.029 C6H5O2+ 1 109.0284 4.99
  137.0224 C7H5O3+ 1 137.0233 -6.88
  165.0176 C8H5O4+ 1 165.0182 -3.98
  193.0128 C9H5O5+ 1 193.0131 -1.56
  194.0171 C16H2+ 2 194.0151 10.36
  207.0298 C10H7O5+ 1 207.0288 4.93
  265.0194 C15H5O5+ 1 265.0131 23.65
  277.107 C15H17O5+ 2 277.1071 -0.28
  278.1091 C22H14+ 2 278.109 0.32
  281.0508 C16H9O5+ 1 281.0444 22.55
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  57.0708 358.7 26
  81.0328 408.3 30
  109.029 216.9 16
  137.0224 365.3 27
  165.0176 1119 83
  193.0128 13414.3 999
  194.0171 864.5 64
  207.0298 320.7 23
  265.0194 261.1 19
  277.107 4295.2 319
  278.1091 253.7 18
  281.0508 214.2 15
//