MassBank Record: RP020003



 Diethylphthalate; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP020003
RECORD_TITLE: Diethylphthalate; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.25
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 200

CH$NAME: Diethylphthalate CH$NAME: DIETHYL PHTHALATE CH$NAME: diethyl benzene-1,2-dicarboxylate CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C12H14O4 CH$EXACT_MASS: 222.08921 CH$SMILES: CCOC(=O)c1ccccc1C(=O)OCC CH$IUPAC: InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 CH$LINK: CAS 84-66-2 CH$LINK: CHEBI 34698 CH$LINK: KEGG D03804 CH$LINK: PUBCHEM CID:6781 CH$LINK: INCHIKEY FLKPEMZONWLCSK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 13837303
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 4.816 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 149.0237 MS$FOCUSED_ION: PRECURSOR_M/Z 223.0965 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-00dj-2900000000-0272561cc25307a5db7e PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 80.025 39516 25 93.0326 929322 597 98.0358 3788 2 111.0437 181930 116 112.0473 8722 5 121.0283 1405836 903 121.0386 739906 475 122.0318 98380 63 149.0233 1554624 999 150.0267 133124 85 151.0283 9960 6 167.0333 2556 1 //