ACCESSION: MSBNK-KWR-KW105103
RECORD_TITLE: diisopropylsuccinate; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS II
AC$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 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$SPLASH: splash10-0uxr-0900000000-ce42a4786a8de49055d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 1.67
  73.0283 C3H5O2+ 1 73.0284 -1.48
  101.0232 C4H5O3+ 1 101.0233 -1.48
  119.0337 C4H7O4+ 1 119.0339 -1.31
  142.0578 C2H10N2O5+ 1 142.0584 -4.17
  143.0702 C7H11O3+ 1 143.0703 -0.45
  161.0807 C7H13O4+ 1 161.0808 -0.91
  196.1181 C7H18NO5+ 1 196.1179 0.86
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  55.0179 250.1 3
  73.0283 687.8 9
  101.0232 75868 999
  119.0337 49377.2 650
  142.0578 304.5 4
  143.0702 7917.3 104
  161.0807 23421.8 308
  196.1181 1546.5 20
//