ACCESSION: MSBNK-Antwerp_Univ-AN111601
RECORD_TITLE: Tri-n-hexyl trimellitate; LC-ESI-QTOF; MS2; CE: 5eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 5 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 59-1481
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.111 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 44659.48
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$SPLASH: splash10-004i-0090000000-ea0ac81ce303a4fd2216
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  85.1005 C6H13+ 1 85.1012 -7.39
  149.0444 C5H9O5+ 1 149.0444 -0.37
  193.0135 C9H5O5+ 1 193.0131 1.69
  223.0656 C11H11O5+ 1 223.0601 24.65
  277.107 C15H17O5+ 2 277.1071 -0.25
  278.1088 C22H14+ 2 278.109 -0.78
  281.0504 C16H9O5+ 1 281.0444 21.29
  361.1978 C21H29O5+ 1 361.201 -8.83
  362.2028 C21H30O5+ 1 362.2088 -16.52
  371.1033 C27H15O2+ 1 371.1067 -9.14
  463.3043 C27H43O6+ 1 463.3054 -2.35
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  85.1005 213.3 7
  149.0444 293.6 9
  193.0135 1645 54
  223.0656 247.1 8
  277.107 30319.3 999
  278.1088 2030 66
  281.0504 668.3 22
  361.1978 920.4 30
  362.2028 419.8 13
  371.1033 254.4 8
  463.3043 1742.8 57
//