ACCESSION: MSBNK-IPB_Halle-PB000459
RECORD_TITLE: Asparagine; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-9000000000-5f73c78400ed518db436
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  43.019 548.544 53
  44.050 651.919 64
  45.043 159.250 14
  46.030 683.130 67
  60.045 245.269 23
  70.030 1404.321 139
  71.015 42.933 3
  74.024 10000.000 999
  79.056 44.608 3
  87.056 454.760 44
  88.040 131.389 12
  91.055 104.593 9
  98.027 59.376 4
  99.010 130.171 12
  105.071 164.883 15
  116.036 112.358 10
//