ACCESSION: MSBNK-Antwerp_Univ-AN115625
RECORD_TITLE: 2,4-Di-(2-ethylhexyl) trimellitate ; LC-ESI-QTOF; MS2; CE: 5eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 5 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-1458
AC$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 153684.86
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$SPLASH: splash10-001i-0023900000-88809c5a18e1fdf341a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0387 C6H5- 1 77.0397 -12.09
  120.0201 C7H4O2- 1 120.0217 -13
  121.0275 C7H5O2- 1 121.0295 -16.29
  127.1126 C8H15O- 1 127.1128 -2.11
  133.028 C8H5O2- 1 133.0295 -11.25
  215.1449 C15H19O- 2 215.1441 3.43
  231.1381 C15H19O2- 1 231.1391 -4.19
  233.1553 C15H21O2- 1 233.1547 2.49
  259.1361 C16H19O3- 1 259.134 8.29
  262.1583 C16H22O3- 1 262.1574 3.24
  263.1655 C16H23O3- 1 263.1653 0.9
  277.1443 C16H21O4- 1 277.1445 -0.88
  290.1527 C17H22O4- 1 290.1524 1.21
  291.1585 C17H23O4- 1 291.1602 -5.78
  345.2777 C23H37O2- 1 345.2799 -6.37
  361.2726 C23H37O3- 1 361.2748 -6.23
  389.2709 C24H37O4- 1 389.2697 2.94
  433.2612 C25H37O6- 1 433.2596 3.68
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  77.0387 290.2 3
  120.0201 326.9 4
  121.0275 315.9 4
  127.1126 1740.4 22
  133.028 253.6 3
  215.1449 496.4 6
  231.1381 268.8 3
  233.1553 5610 73
  259.1361 214.5 2
  262.1583 1302.1 16
  263.1655 230.2 3
  277.1443 5313 69
  290.1527 8504.7 110
  291.1585 587.1 7
  345.2777 407.8 5
  361.2726 665.6 8
  389.2709 27563.6 359
  433.2612 76663.4 999
//