ACCESSION: MSBNK-KWR-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
//