ACCESSION: MSBNK-Antwerp_Univ-AN115626
RECORD_TITLE: 2,4-Di-(2-ethylhexyl) trimellitate ; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]-
DATE: 2021.08.06
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 1156
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: 2,4-Di-(2-ethylhexyl) trimellitate
CH$NAME: 2,4-bis(2-ethylhexoxycarbonyl)benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₅H₃₈O₆
CH$EXACT_MASS: 434.2668
CH$SMILES: CCCCC(CC)COC(=O)c1ccc(C(=O)O)c(C(=O)OCC(CC)CCCC)c1
CH$IUPAC: InChI=1S/C25H38O6/c1-5-9-11-18(7-3)16-30-24(28)20-13-14-21(23(26)27)22(15-20)25(29)31-17-19(8-4)12-10-6-2/h13-15,18-19H,5-12,16-17H2,1-4H3,(H,26,27)
CH$LINK: CAS 58978-43-1
CH$LINK: PUBCHEM CID:14048412
CH$LINK: INCHIKEY WXSCEQXIHBEPIQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 58781792

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1496
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.150 min

MS$FOCUSED_ION: BASE_PEAK 433.2613
MS$FOCUSED_ION: PRECURSOR_M/Z 433.2596
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 147771.12
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$SPLASH: splash10-001r-0197400000-17eca66003390d744cc0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0197 C7H4O2- 1 120.0217 -16.2
  121.0285 C7H5O2- 1 121.0295 -8.56
  127.1126 C8H15O- 1 127.1128 -1.83
  133.0295 C8H5O2- 1 133.0295 0.15
  149.0235 C8H5O3- 1 149.0244 -5.95
  176.0109 C9H4O4- 1 176.0115 -3.42
  203.1446 C14H19O- 1 203.1441 2.34
  215.1457 C15H19O- 2 215.1441 7.09
  231.1376 C15H19O2- 1 231.1391 -6.29
  233.1545 C15H21O2- 1 233.1547 -0.66
  234.1576 C15H22O2- 1 234.1625 -20.96
  262.1581 C16H22O3- 1 262.1574 2.56
  263.1637 C16H23O3- 1 263.1653 -6.01
  277.1445 C16H21O4- 1 277.1445 -0.08
  290.1523 C17H22O4- 1 290.1524 -0.23
  291.1586 C17H23O4- 1 291.1602 -5.41
  303.1227 C17H19O5- 2 303.1238 -3.62
  345.2818 C23H37O2- 1 345.2799 5.43
  361.2729 C23H37O3- 1 361.2748 -5.22
  387.2543 C24H35O4- 1 387.2541 0.6
  389.2708 C24H37O4- 1 389.2697 2.69
  433.2602 C25H37O6- 1 433.2596 1.52
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  120.0197 270.5 6
  121.0285 483.4 12
  127.1126 5096.6 131
  133.0295 203.9 5
  149.0235 380.8 9
  176.0109 219.3 5
  203.1446 244.8 6
  215.1457 1299.4 33
  231.1376 579.4 14
  233.1545 13382.1 344
  234.1576 407.3 10
  262.1581 2345.8 60
  263.1637 600.9 15
  277.1445 9306.1 239
  290.1523 18506.9 475
  291.1586 1714.1 44
  303.1227 267.9 6
  345.2818 1004.8 25
  361.2729 1247.2 32
  387.2543 252.6 6
  389.2708 38856.7 999
  433.2602 26141.9 672
//