ACCESSION: MSBNK-Antwerp_Univ-AN111611
RECORD_TITLE: Tri-n-hexyl trimellitate; LC-ESI-QTOF; MS2; CE: 55eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-1314
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.115 min

MS$FOCUSED_ION: BASE_PEAK 371.1012
MS$FOCUSED_ION: PRECURSOR_M/Z 463.3054
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20892.02
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$SPLASH: splash10-0006-0900000000-6922e801f0c8088576a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0702 C4H9+ 1 57.0699 6.15
  81.0335 C5H5O+ 1 81.0335 0.62
  107.0137 C6H3O2+ 1 107.0128 8.46
  109.0291 C6H5O2+ 1 109.0284 6.78
  137.022 C7H5O3+ 1 137.0233 -9.94
  165.0171 C8H5O4+ 1 165.0182 -7.13
  193.0126 C9H5O5+ 1 193.0131 -2.79
  194.0114 C16H2+ 1 194.0151 -19.33
  248.9853 C14HO5+ 1 248.9818 13.69
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  57.0702 529.4 51
  81.0335 638.3 62
  107.0137 287.8 28
  109.0291 964.7 94
  137.022 1368.2 133
  165.0171 3174.9 309
  193.0126 10246.5 999
  194.0114 537 52
  248.9853 342.2 33
//