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MassBank Record: KW105401

diethyldiallylmalonate; LC-ESI-ITFT; MS2; CE: 35 eV; R=nominal; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KW105401
RECORD_TITLE: diethyldiallylmalonate; LC-ESI-ITFT; MS2; CE: 35 eV; R=nominal; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV IT-MS
AC$MASS_SPECTROMETRY: RESOLUTION nominal
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$SPLASH: splash10-03e9-0970000000-24735ef62025888d84a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  149.0191 C3H5N2O5+ 1 149.0193 -1.4
  177.1119 C8H17O4+ 1 177.1121 -1.46
  184.9877 C10HO4+ 1 184.9869 3.98
  195.0556 C12H7N2O+ 1 195.0553 1.45
  213.1028 C13H13N2O+ 1 213.1022 2.48
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  149.0191 17067.5 83
  177.1119 1024 5
  184.9877 147160.4 719
  195.0556 78382.3 382
  213.1028 204455.2 999
//

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