ACCESSION: MSBNK-Antwerp_Univ-AN115630
RECORD_TITLE: 2,4-Di-(2-ethylhexyl) trimellitate ; LC-ESI-QTOF; MS2; CE: 30eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1493
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.148 min

MS$FOCUSED_ION: BASE_PEAK 433.262
MS$FOCUSED_ION: PRECURSOR_M/Z 433.2596
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 83127.38
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$SPLASH: splash10-003r-1690000000-b1bf57e3302d65fcb4af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.032 C6H4- 1 76.0318 2.11
  105.0338 C7H5O- 1 105.0346 -7.12
  120.0213 C7H4O2- 1 120.0217 -3.17
  121.0293 C7H5O2- 1 121.0295 -1.4
  125.0964 C8H13O- 1 125.0972 -5.98
  127.1138 C8H15O- 1 127.1128 7.3
  133.0292 C8H5O2- 1 133.0295 -2.13
  134.0368 C8H6O2- 1 134.0373 -3.99
  149.0252 C8H5O3- 1 149.0244 5.4
  176.0109 C9H4O4- 1 176.0115 -3.2
  177.0197 C9H5O4- 1 177.0193 2.04
  187.148 C14H19- 1 187.1492 -6.28
  203.144 C14H19O- 1 203.1441 -0.54
  215.1433 C15H19O- 1 215.1441 -4.1
  216.1471 C15H20O- 1 216.152 -22.34
  217.0532 C12H9O4- 1 217.0506 11.75
  217.1577 C15H21O- 1 217.1598 -9.6
  231.1411 C15H19O2- 1 231.1391 8.64
  233.1553 C15H21O2- 1 233.1547 2.37
  234.1597 C15H22O2- 1 234.1625 -12.18
  245.0804 C14H13O4- 1 245.0819 -6.29
  247.1332 C15H19O3- 1 247.134 -2.94
  263.1658 C16H23O3- 1 263.1653 2.19
  275.1303 C16H19O4- 1 275.1289 5.27
  277.1452 C16H21O4- 1 277.1445 2.23
  290.1531 C17H22O4- 1 290.1524 2.62
  291.1608 C17H23O4- 1 291.1602 2.16
  319.2658 C21H35O2- 1 319.2643 4.82
  345.2804 C23H37O2- 1 345.2799 1.44
  387.2553 C24H35O4- 1 387.2541 3.04
  389.2702 C24H37O4- 1 389.2697 1.09
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  76.032 4933 258
  105.0338 527 27
  120.0213 7840.9 410
  121.0293 2450.1 128
  125.0964 577.8 30
  127.1138 3990.3 208
  133.0292 2465.4 128
  134.0368 618.9 32
  149.0252 863.7 45
  176.0109 206 10
  177.0197 3602.5 188
  187.148 483.8 25
  203.144 685.2 35
  215.1433 4497.3 235
  216.1471 204.8 10
  217.0532 247.4 12
  217.1577 313 16
  231.1411 492.3 25
  233.1553 19098.8 999
  234.1597 892.4 46
  245.0804 231.2 12
  247.1332 247.1 12
  263.1658 489.4 25
  275.1303 206.2 10
  277.1452 2127.8 111
  290.1531 3964.7 207
  291.1608 471.9 24
  319.2658 821 42
  345.2804 674.9 35
  387.2553 464.2 24
  389.2702 1031.2 53
//