ACCESSION: MSBNK-KWR-KW105403
RECORD_TITLE: diethyldiallylmalonate; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS II
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-02ti-0930000000-1461951f7e863bb149d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -0.43
  81.0698 C6H9+ 1 81.0699 -1.21
  91.0541 C7H7+ 1 91.0542 -0.89
  93.0698 C7H9+ 1 93.0699 -0.81
  95.0854 C7H11+ 1 95.0855 -0.9
  111.0804 C7H11O+ 1 111.0804 -0.25
  121.0647 C8H9O+ 1 121.0648 -0.78
  123.0803 C8H11O+ 1 123.0804 -0.97
  139.0753 C8H11O2+ 1 139.0754 -0.5
  141.0909 C8H13O2+ 1 141.091 -0.56
  149.0597 C9H9O2+ 1 149.0597 0.11
  167.0704 C9H11O3+ 1 167.0703 0.62
  167.1066 C10H15O2+ 1 167.1067 -0.62
  169.122 C10H17O2+ 1 169.1223 -1.67
  175.1225 C11H15N2+ 1 175.123 -2.64
  177.091 C11H13O2+ 1 177.091 -0.19
  185.0807 C9H13O4+ 1 185.0808 -0.96
  195.1014 C11H15O3+ 1 195.1016 -1.06
  196.1467 C12H20O2+ 1 196.1458 4.83
  213.1119 C11H17O4+ 1 213.1121 -1.28
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  77.0385 5141 3
  81.0698 8008 6
  91.0541 35416.5 26
  93.0698 244804.9 184
  95.0854 18813.8 14
  111.0804 13567.6 10
  121.0647 204291.7 153
  123.0803 43979.3 33
  139.0753 241713.8 181
  141.0909 6836.5 5
  149.0597 150755.1 113
  167.0704 160993.7 121
  167.1066 1326417 998
  169.122 10993.8 8
  175.1225 2347.7 1
  177.091 4880.5 3
  185.0807 1031758.3 776
  195.1014 435213.2 327
  196.1467 14862.8 11
  213.1119 1326845.8 999
//