ACCESSION: MSBNK-KWR-KW105404
RECORD_TITLE: diethyldiallylmalonate; LC-ESI-ITFT; MS2; CE: 65 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 65 eV FT-MS
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-0920000000-dc1433576b16cd712292
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0385 C6H5+ 1 77.0386 -1.22
81.0698 C6H9+ 1 81.0699 -0.46
91.0542 C7H7+ 1 91.0542 -0.38
93.0698 C7H9+ 1 93.0699 -0.73
95.049 C6H7O+ 1 95.0491 -2.01
95.0854 C7H11+ 1 95.0855 -0.98
111.0803 C7H11O+ 1 111.0804 -1
121.0647 C8H9O+ 1 121.0648 -0.84
123.0804 C8H11O+ 1 123.0804 -0.72
130.1349 C8H18O+ 1 130.1352 -2.18
139.0753 C8H11O2+ 1 139.0754 -0.17
141.091 C8H13O2+ 1 141.091 -0.13
149.0597 C9H9O2+ 1 149.0597 -0.19
167.0704 C9H11O3+ 1 167.0703 0.71
167.1066 C10H15O2+ 1 167.1067 -0.62
169.1222 C10H17O2+ 1 169.1223 -0.76
173.044 C7H9O5+ 1 173.0444 -2.74
177.0908 C11H13O2+ 1 177.091 -1.39
179.0134 C12H3O2+ 1 179.0128 3.84
185.0806 C9H13O4+ 1 185.0808 -1.04
195.1013 C11H15O3+ 1 195.1016 -1.14
196.0975 C10H14NO3+ 1 196.0968 3.25
196.1463 C12H20O2+ 1 196.1458 2.57
207.1496 C12H19N2O+ 1 207.1492 1.75
213.1118 C11H17O4+ 1 213.1121 -1.43
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
77.0385 4725 4
81.0698 5656.6 5
91.0542 27734.1 27
93.0698 205036 204
95.049 3647.4 3
95.0854 21424.6 21
111.0803 14323.8 14
121.0647 158911.8 158
123.0804 30956 30
130.1349 1743.2 1
139.0753 196047.5 196
141.091 5824.3 5
149.0597 120853.5 120
167.0704 126891.7 126
167.1066 999218.6 999
169.1222 5499.1 5
173.044 1581.1 1
177.0908 3250.6 3
179.0134 1583.9 1
185.0806 798083.2 797
195.1013 320441.8 320
196.0975 2842.6 2
196.1463 8393.8 8
207.1496 1617 1
213.1118 911488.3 911
//
