ACCESSION: MSBNK-Antwerp_Univ-AN115629
RECORD_TITLE: 2,4-Di-(2-ethylhexyl) trimellitate ; LC-ESI-QTOF; MS2; CE: 25eV; 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 25 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1498
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$FOCUSED_ION: PRECURSOR_INTENSITY 113112.37
MS$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$SPLASH: splash10-001i-0391000000-f99f1d6e87b7b83907b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0502 C4H7O- 1 71.0502 -0.86
76.0325 C6H4- 1 76.0318 8.16
77.0393 C6H5- 1 77.0397 -4.87
99.0803 C6H11O- 1 99.0815 -12.38
105.0346 C7H5O- 1 105.0346 -0.26
119.0512 C8H7O- 1 119.0502 8.46
120.021 C7H4O2- 1 120.0217 -5.37
121.0304 C7H5O2- 1 121.0295 7.18
125.097 C8H13O- 1 125.0972 -1.67
127.1126 C8H15O- 1 127.1128 -1.94
133.0294 C8H5O2- 1 133.0295 -0.69
134.0382 C8H6O2- 1 134.0373 6.8
137.0966 C9H13O- 1 137.0972 -4.53
147.0076 C8H3O3- 1 147.0088 -7.79
149.0231 C8H5O3- 1 149.0244 -9
150.0309 C8H6O3- 1 150.0322 -9.24
155.1083 C9H15O2- 1 155.1078 3.57
173.0606 C11H9O2- 1 173.0608 -1.45
175.0785 C11H11O2- 1 175.0765 11.81
176.0123 C9H4O4- 1 176.0115 4.32
177.0194 C9H5O4- 1 177.0193 0.18
187.1515 C14H19- 2 187.1492 12.37
203.1462 C14H19O- 2 203.1441 10.3
215.1446 C15H19O- 1 215.1441 1.97
219.0656 C12H11O4- 1 219.0663 -3.19
231.1398 C15H19O2- 1 231.1391 3.08
233.1554 C15H21O2- 1 233.1547 3
234.157 C15H22O2- 1 234.1625 -23.49
247.1333 C15H19O3- 1 247.134 -2.59
262.1545 C16H22O3- 1 262.1574 -11.17
263.1666 C16H23O3- 1 263.1653 5.12
277.1453 C16H21O4- 1 277.1445 2.77
278.1482 C16H22O4- 1 278.1524 -14.93
289.1448 C17H21O4- 1 289.1445 0.78
290.1532 C17H22O4- 1 290.1524 2.96
291.1574 C17H23O4- 1 291.1602 -9.45
319.2653 C21H35O2- 1 319.2643 3.28
345.2805 C23H37O2- 1 345.2799 1.79
361.272 C23H37O3- 1 361.2748 -7.78
387.253 C24H35O4- 1 387.2541 -2.79
389.271 C24H37O4- 1 389.2697 3.35
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
71.0502 210.6 6
76.0325 1428.8 47
77.0393 710.8 23
99.0803 216.5 7
105.0346 900.2 29
119.0512 289.9 9
120.021 5246.7 173
121.0304 2143.9 71
125.097 230.1 7
127.1126 4851.8 160
133.0294 1496.4 49
134.0382 486 16
137.0966 224.7 7
147.0076 331.5 10
149.0231 854.8 28
150.0309 321.1 10
155.1083 307 10
173.0606 274.5 9
175.0785 353.2 11
176.0123 361.9 11
177.0194 3356.7 111
187.1515 299.7 9
203.1462 293.9 9
215.1446 4742.8 157
219.0656 239.6 7
231.1398 1369.2 45
233.1554 30138.1 999
234.157 893.6 29
247.1333 625.6 20
262.1545 481 15
263.1666 420.4 13
277.1453 5699.6 188
278.1482 286.5 9
289.1448 491.3 16
290.1532 11993.9 397
291.1574 1196 39
319.2653 974.8 32
345.2805 1440.7 47
361.272 524.6 17
387.253 447.8 14
389.271 8309.7 275
//
