MassBank Record: KW105104



 diisopropylsuccinate; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW105104
RECORD_TITLE: diisopropylsuccinate; 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 1051

CH$NAME: diisopropylsuccinate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H18O4 CH$EXACT_MASS: 202.1205 CH$SMILES: CC(C)OC(=O)CCC(=O)OC(C)C CH$IUPAC: InChI=1S/C10H18O4/c1-7(2)13-9(11)5-6-10(12)14-8(3)4/h7-8H,5-6H2,1-4H3 CH$LINK: CAS 924-88-9 CH$LINK: PUBCHEM CID:70213 CH$LINK: INCHIKEY YPLYFEUBZLLLIY-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 63399 CH$LINK: COMPTOX DTXSID9044740
AC$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$CHROMATOGRAPHY: RETENTION_TIME 19.416 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid
MS$FOCUSED_ION: BASE_PEAK 225.1093 MS$FOCUSED_ION: PRECURSOR_M/Z 203.1278 MS$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: splash10-0uxr-0900000000-2094bb58aec1c7e9e046 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0178 C3H3O+ 1 55.0178 0 73.0283 C3H5O2+ 1 73.0284 -1.48 101.0232 C4H5O3+ 1 101.0233 -1.41 119.0337 C4H7O4+ 1 119.0339 -1.44 143.0702 C7H11O3+ 1 143.0703 -0.77 161.0807 C7H13O4+ 1 161.0808 -1.1 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 55.0178 728.2 7 73.0283 1193.5 12 101.0232 94580.2 999 119.0337 58817.1 621 143.0702 8621 91 161.0807 29940.1 316 //

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