MassBank Record: KW105402



 diethyldiallylmalonate; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW105402
RECORD_TITLE: diethyldiallylmalonate; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [M+H]+
DATE: 2017.03.12
AUTHORS: , Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1054

CH$NAME: diethyldiallylmalonate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H20O4 CH$EXACT_MASS: 240.1362 CH$SMILES: CCOC(=O)C(C(=O)OCC)(CC=C)CC=C CH$IUPAC: InChI=1S/C13H20O4/c1-5-9-13(10-6-2,11(14)16-7-3)12(15)17-8-4/h5-6H,1-2,7-10H2,3-4H3 CH$LINK: CAS 3195-24-2 CH$LINK: PUBCHEM CID:76664 CH$LINK: INCHIKEY LYUUVYQGUMRKOV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 69126 CH$LINK: COMPTOX DTXSID00185785
AC$INSTRUMENT: Orbitrap Classic, Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$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 35 eV FT-MS AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 25.698 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid
MS$FOCUSED_ION: BASE_PEAK 241.143 MS$FOCUSED_ION: PRECURSOR_M/Z 241.1434 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0
PK$SPLASH: splash10-02ti-0930000000-4c7d2c82a928fab9317c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 91.0542 C7H7+ 1 91.0542 0.12 93.0698 C7H9+ 1 93.0699 -0.65 95.0853 C7H11+ 1 95.0855 -2.02 111.0806 C7H11O+ 1 111.0804 1.61 121.0647 C8H9O+ 1 121.0648 -0.9 123.0805 C8H11O+ 1 123.0804 0.64 139.0754 C8H11O2+ 1 139.0754 0.16 149.0596 C9H9O2+ 1 149.0597 -0.81 167.0706 C9H11O3+ 1 167.0703 1.71 167.1065 C10H15O2+ 1 167.1067 -1.08 185.0807 C9H13O4+ 1 185.0808 -0.79 195.1014 C11H15O3+ 1 195.1016 -0.98 196.1458 C12H20O2+ 1 196.1458 0.32 213.1119 C11H17O4+ 1 213.1121 -1.14 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 91.0542 24457.3 19 93.0698 204946.4 166 95.0853 20083.4 16 111.0806 17808.1 14 121.0647 149679.4 121 123.0805 42472.6 34 139.0754 200184.1 163 149.0596 132945.6 108 167.0706 125856.7 102 167.1065 1226223.1 999 185.0807 964420.3 785 195.1014 420010.9 342 196.1458 12810.2 10 213.1119 1166254.5 950 //

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