MassBank Record: SM818501



 Di(2-ethylhexyl)phthalate (DEHP); LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM818501
RECORD_TITLE: Di(2-ethylhexyl)phthalate (DEHP); LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8185

CH$NAME: Di(2-ethylhexyl)phthalate (DEHP) CH$NAME: DEHP CH$NAME: Bis(2-ethylhexyl) benzene-1,2-dicarboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C24H38O4 CH$EXACT_MASS: 390.27701 CH$SMILES: CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC CH$IUPAC: InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 CH$LINK: CAS 117-81-7 CH$LINK: CHEBI 17747 CH$LINK: KEGG C03690 CH$LINK: PUBCHEM CID:8343 CH$LINK: INCHIKEY BJQHLKABXJIVAM-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 21106505
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 15.685 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 391.2841 MS$FOCUSED_ION: PRECURSOR_M/Z 391.2843 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0002-1900000000-646335cd8356c4ac757b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0701 C4H9+ 1 57.0699 4.08 65.0386 C5H5+ 1 65.0386 0.86 71.0857 C5H11+ 1 71.0855 1.83 93.0335 C6H5O+ 1 93.0335 0.46 113.1326 C8H17+ 1 113.1325 1.03 121.0286 C7H5O2+ 1 121.0284 1.31 121.0397 C6H5N2O+ 1 121.0396 0.09 149.0235 C8H5O3+ 1 149.0233 1.22 163.0391 C9H7O3+ 1 163.039 0.97 167.0341 C8H7O4+ 1 167.0339 1.09 181.0496 C9H9O4+ 1 181.0495 0.6 279.1595 C16H23O4+ 1 279.1591 1.6 391.2849 C24H39O4+ 1 391.2843 1.68 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 57.0701 10143480 82 65.0386 511509.1 4 71.0857 16105630 130 93.0335 413773.9 3 113.1326 1283183.1 10 121.0286 2821603.2 22 121.0397 363531.1 2 149.0235 123207080 999 163.0391 3117786.8 25 167.0341 15592827 126 181.0496 2586962.8 20 279.1595 2500050.8 20 391.2849 281438.8 2 //