ACCESSION: MSBNK-Antwerp_Univ-AN111710
RECORD_TITLE: Tris(2-ethylhexyl)trimellitate; LC-ESI-QTOF; MS2; CE: 50eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-906
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min

MS$FOCUSED_ION: BASE_PEAK 569.3816
MS$FOCUSED_ION: PRECURSOR_M/Z 547.3993
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18536.67
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$SPLASH: splash10-0006-1900000000-5ffb58305ab814ad430b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0397 C4H5+ 1 53.0386 20.7
  57.0702 C4H9+ 1 57.0699 6.46
  71.0869 C5H11+ 1 71.0855 18.64
  81.0338 C5H5O+ 1 81.0335 4.31
  107.0125 C6H3O2+ 1 107.0128 -2.21
  109.0298 C6H5O2+ 1 109.0284 13.12
  137.0221 C7H5O3+ 1 137.0233 -8.81
  165.0178 C8H5O4+ 1 165.0182 -2.58
  193.0126 C9H5O5+ 1 193.0131 -2.99
  194.0167 C16H2+ 2 194.0151 8.3
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  53.0397 217.2 23
  57.0702 1269.1 137
  71.0869 426 45
  81.0338 857 92
  107.0125 241.9 26
  109.0298 828.5 89
  137.0221 394 42
  165.0178 3500.6 377
  193.0126 9252.3 999
  194.0167 462.3 49
//