ACCESSION: MSBNK-Antwerp_Univ-AN111604
RECORD_TITLE: Tri-n-hexyl trimellitate; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-1104
AC$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 37122.07
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$SPLASH: splash10-004i-0190000000-d22b64d27ba82bfd301f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.07 C4H9+ 1 57.0699 2.54
  109.0287 C6H5O2+ 1 109.0284 2.76
  149.0437 C5H9O5+ 1 149.0444 -4.86
  193.0123 C9H5O5+ 1 193.0131 -4.26
  207.0304 C10H7O5+ 1 207.0288 7.96
  208.031 C17H4+ 1 208.0308 1.07
  223.0636 C11H11O5+ 1 223.0601 15.57
  277.1071 C15H17O5+ 2 277.1071 0.17
  278.1094 C22H14+ 2 278.109 1.59
  281.0509 C16H9O5+ 1 281.0444 23.11
  463.3045 C27H43O6+ 1 463.3054 -1.96
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.07 443.2 18
  109.0287 207.6 8
  149.0437 223.4 9
  193.0123 3811.2 156
  207.0304 452.4 18
  208.031 309.2 12
  223.0636 771.3 31
  277.1071 24265 999
  278.1094 1136.6 46
  281.0509 1215.3 50
  463.3045 283.9 11
//