ACCESSION: MSBNK-IPB_Halle-PB000457
RECORD_TITLE: Asparagine; LC-ESI-QTOF; MS2; CE:15 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0080-9400000000-e663d413844b4139bd52
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  44.050 135.603 12
  46.030 341.246 33
  60.045 63.180 5
  70.030 210.884 20
  74.024 7382.098 737
  87.056 10000.000 999
  88.041 2867.285 285
  98.026 112.160 10
  105.071 110.731 10
  116.036 3236.166 322
  133.061 6821.105 681
//