ACCESSION: MSBNK-Antwerp_Univ-AN111718
RECORD_TITLE: Tris(2-ethylhexyl)trimellitate; LC-ESI-QTOF; MS2; CE: 30eV; R=7000; [M+Na]+
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-571
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.145 min

MS$FOCUSED_ION: BASE_PEAK 569.3811
MS$FOCUSED_ION: PRECURSOR_M/Z 569.3813
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8053.8
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$SPLASH: splash10-0aor-0004980000-3c470f9ab9ea2df43901
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  327.1169 C26H15+ 4 327.1168 0.35
  345.1308 C17H22NaO6+ 4 345.1309 -0.24
  346.133 C24H19NaO+ 4 346.1328 0.6
  457.255 C25H38NaO6+ 3 457.2561 -2.36
  458.2664 C27H38O6+ 3 458.2663 0.2
  569.3803 C33H54NaO6+ 1 569.3813 -1.67
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  327.1169 356.1 150
  345.1308 676.4 285
  346.133 270.7 114
  457.255 2238.8 944
  458.2664 346.1 146
  569.3803 2367 999
//