ACCESSION: MSBNK-Antwerp_Univ-AN115628
RECORD_TITLE: 2,4-Di-(2-ethylhexyl) trimellitate ; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1481
AC$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 164562.26
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$SPLASH: splash10-001u-0193000000-94728bfb9d4ecb044e62
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.0323 C6H4- 1 76.0318 5.68
  77.0395 C6H5- 1 77.0397 -2.46
  105.0327 C7H5O- 1 105.0346 -17.88
  119.0509 C8H7O- 1 119.0502 5.92
  120.0215 C7H4O2- 1 120.0217 -1.23
  121.0298 C7H5O2- 1 121.0295 2.12
  127.1133 C8H15O- 1 127.1128 3.45
  133.0297 C8H5O2- 1 133.0295 1.29
  134.0368 C8H6O2- 1 134.0373 -4.23
  149.0232 C8H5O3- 1 149.0244 -8.31
  155.1058 C9H15O2- 1 155.1078 -12.82
  177.0199 C9H5O4- 1 177.0193 3.02
  187.1513 C14H19- 2 187.1492 11.32
  215.1442 C15H19O- 1 215.1441 0.45
  216.1472 C15H20O- 1 216.152 -22.27
  231.139 C15H19O2- 1 231.1391 -0.39
  233.1556 C15H21O2- 1 233.1547 3.95
  234.1577 C15H22O2- 1 234.1625 -20.78
  262.1562 C16H22O3- 1 262.1574 -4.69
  263.1663 C16H23O3- 1 263.1653 4.11
  277.1459 C16H21O4- 1 277.1445 4.91
  278.149 C16H22O4- 1 278.1524 -11.98
  290.1534 C17H22O4- 1 290.1524 3.73
  291.1592 C17H23O4- 1 291.1602 -3.4
  303.1239 C17H19O5- 2 303.1238 0.35
  319.2628 C21H35O2- 1 319.2643 -4.43
  345.2798 C23H37O2- 1 345.2799 -0.38
  359.2607 C23H35O3- 1 359.2592 4.13
  361.2772 C23H37O3- 1 361.2748 6.64
  387.2507 C24H35O4- 1 387.2541 -8.83
  389.271 C24H37O4- 1 389.2697 3.28
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  76.0323 2075.7 55
  77.0395 308.6 8
  105.0327 320.1 8
  119.0509 368.5 9
  120.0215 3221.4 86
  121.0298 1909 51
  127.1133 6276.7 168
  133.0297 1267.2 33
  134.0368 855.3 22
  149.0232 1427.7 38
  155.1058 326.1 8
  177.0199 1390.8 37
  187.1513 268.4 7
  215.1442 4152.2 111
  216.1472 323.6 8
  231.139 1105.2 29
  233.1556 37280.5 999
  234.1577 443.7 11
  262.1562 2164.7 58
  263.1663 1626.4 43
  277.1459 10314.1 276
  278.149 320 8
  290.1534 23571.2 631
  291.1592 2282.1 61
  303.1239 475.7 12
  319.2628 413.9 11
  345.2798 2140.6 57
  359.2607 398.8 10
  361.2772 928.8 24
  387.2507 945.2 25
  389.271 28269.6 757
//