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MassBank Record: MSBNK-IPB_Halle-PB000456

Asparagine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-IPB_Halle-PB000456
RECORD_TITLE: Asparagine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 263
COMMENT: CONFIDENCE confident structure

CH$NAME: Asparagine
CH$NAME: 2,4-diamino-4-oxobutanoic acid
CH$COMPOUND_CLASS: Natural Product; amino acid
CH$FORMULA: C4H8N2O3
CH$EXACT_MASS: 132.05349
CH$SMILES: C(C(C(=O)O)N)C(=O)N
CH$IUPAC: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)
CH$LINK: INCHIKEY DCXYFEDJOCDNAF-UHFFFAOYSA-N
CH$LINK: KEGG C00152
CH$LINK: PUBCHEM CID:236
CH$LINK: COMPTOX DTXSID30859927

AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-1900000000-d2469aba2206f52785d8
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  74.024 124.117 11
  87.056 1603.865 159
  88.041 182.832 17
  116.036 419.918 40
  133.062 10000.000 999
//

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