ACCESSION: MSBNK-Antwerp_Univ-AN111709
RECORD_TITLE: Tris(2-ethylhexyl)trimellitate; LC-ESI-QTOF; MS2; CE: 45eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-1397
AC$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 18030.06
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$SPLASH: splash10-0006-1900000000-b653a89ef2c44c86ba33
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.071 C4H9+ 1 57.0699 18.85
  71.0867 C5H11+ 1 71.0855 16.74
  81.0327 C5H5O+ 1 81.0335 -9.26
  109.0281 C6H5O2+ 1 109.0284 -2.73
  137.0232 C7H5O3+ 1 137.0233 -0.82
  165.0168 C8H5O4+ 1 165.0182 -8.4
  193.0132 C9H5O5+ 1 193.0131 0.43
  194.0152 C16H2+ 1 194.0151 0.44
  305.1374 C17H21O5+ 2 305.1384 -2.99
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  57.071 1581.8 148
  71.0867 795.4 74
  81.0327 265.2 24
  109.0281 392 36
  137.0232 434.1 40
  165.0168 1504.9 141
  193.0132 10614.3 999
  194.0152 907.9 85
  305.1374 664.2 62
//