ACCESSION: MSBNK-Antwerp_Univ-AN111708
RECORD_TITLE: Tris(2-ethylhexyl)trimellitate; LC-ESI-QTOF; MS2; CE: 40eV; 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 1117
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Tris(2-ethylhexyl)trimellitate
CH$NAME: Tris(2-ethylhexyl) trimellitate
CH$NAME: tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₃H₅₄O₆
CH$EXACT_MASS: 546.3920
CH$SMILES: CCCCC(CC)COC(=O)C1=CC(=C(C=C1)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC
CH$IUPAC: InChI=1S/C33H54O6/c1-7-13-16-25(10-4)22-37-31(34)28-19-20-29(32(35)38-23-26(11-5)17-14-8-2)30(21-28)33(36)39-24-27(12-6)18-15-9-3/h19-21,25-27H,7-18,22-24H2,1-6H3
CH$LINK: CAS 113816-97-0
CH$LINK: PUBCHEM CID:18725
CH$LINK: INCHIKEY KRADHMIOFJQKEZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 17681
CH$LINK: COMPTOX DTXSID9026265

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-1105
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.183 min

MS$FOCUSED_ION: BASE_PEAK 569.3806
MS$FOCUSED_ION: PRECURSOR_M/Z 547.3993
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 22475.32
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$SPLASH: splash10-0006-1901000000-9d6eb1cbfcfd7e327593
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0703 C4H9+ 1 57.0699 7.03
  71.0853 C5H11+ 1 71.0855 -2.92
  165.0178 C8H5O4+ 1 165.0182 -2.49
  193.0126 C9H5O5+ 1 193.0131 -3.09
  194.015 C16H2+ 1 194.0151 -0.49
  305.1383 C17H21O5+ 2 305.1384 -0.08
  306.1431 C24H18+ 2 306.1403 9.18
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  57.0703 1637.4 114
  71.0853 1494.3 104
  165.0178 527.1 36
  193.0126 14279.2 999
  194.015 582.1 40
  305.1383 2313.4 161
  306.1431 204.1 14
//