ACCESSION: MSBNK-IPB_Halle-PB000460
RECORD_TITLE: Asparagine; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-9000000000-900d84080b7c4de3804c
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  37.029 104.832 9
  42.034 266.845 25
  43.019 3013.438 300
  44.050 2587.439 257
  45.043 484.132 47
  46.030 1458.115 144
  53.004 380.253 37
  55.020 118.174 10
  55.055 80.053 7
  60.046 648.051 63
  65.042 157.248 14
  70.030 2742.781 273
  71.013 168.684 15
  74.024 10000.000 999
  77.039 449.824 43
  79.056 222.053 21
  87.058 139.140 12
  88.040 95.302 8
  91.055 398.361 38
  99.012 150.577 14
  103.056 75.288 6
  105.071 218.241 20
  115.055 70.523 6
//