ACCESSION: MSBNK-Antwerp_Univ-AN115627
RECORD_TITLE: 2,4-Di-(2-ethylhexyl) trimellitate ; LC-ESI-QTOF; MS2; CE: 15eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1495
AC$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 108378.1
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$SPLASH: splash10-001c-0195000000-4ec54b0a022093db92ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.0319 C6H4- 1 76.0318 0.77
  79.055 C6H7- 1 79.0553 -3.88
  120.0199 C7H4O2- 1 120.0217 -14.48
  121.0286 C7H5O2- 1 121.0295 -7.51
  127.1122 C8H15O- 1 127.1128 -5.28
  134.0363 C8H6O2- 1 134.0373 -8.04
  149.024 C8H5O3- 1 149.0244 -2.74
  177.0183 C9H5O4- 1 177.0193 -5.77
  203.1447 C14H19O- 1 203.1441 2.72
  215.1429 C15H19O- 1 215.1441 -5.61
  231.1364 C15H19O2- 1 231.1391 -11.36
  233.1545 C15H21O2- 1 233.1547 -1.01
  234.1592 C15H22O2- 1 234.1625 -14.38
  259.1333 C16H19O3- 1 259.134 -2.73
  262.1579 C16H22O3- 1 262.1574 1.61
  263.1642 C16H23O3- 1 263.1653 -3.89
  277.1448 C16H21O4- 1 277.1445 1.14
  278.1493 C16H22O4- 1 278.1524 -10.82
  290.1523 C17H22O4- 1 290.1524 -0.18
  291.1605 C17H23O4- 1 291.1602 1.24
  303.1228 C17H19O5- 2 303.1238 -3.15
  345.2825 C23H37O2- 1 345.2799 7.55
  361.2735 C23H37O3- 1 361.2748 -3.72
  387.2529 C24H35O4- 1 387.2541 -3.04
  389.2699 C24H37O4- 1 389.2697 0.54
  433.2616 C25H37O6- 1 433.2596 4.75
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  76.0319 809.6 28
  79.055 231 8
  120.0199 540.3 18
  121.0286 900.1 31
  127.1122 3239.4 113
  134.0363 248.9 8
  149.024 233 8
  177.0183 525.2 18
  203.1447 540.4 18
  215.1429 923.4 32
  231.1364 670 23
  233.1545 16603.2 582
  234.1592 708.8 24
  259.1333 397 13
  262.1579 1510.9 53
  263.1642 827.7 29
  277.1448 7591.8 266
  278.1493 255.3 8
  290.1523 16792.5 589
  291.1605 1981.3 69
  303.1228 341.7 11
  345.2825 983.5 34
  361.2735 1215.8 42
  387.2529 251 8
  389.2699 28456.3 999
  433.2616 2663.3 93
//