MassBank Record: MSBNK-IPB_Halle-PB000458
ACCESSION: MSBNK-IPB_Halle-PB000458
RECORD_TITLE: Asparagine; LC-ESI-QTOF; MS2; CE:20 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 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-9000000000-778e23e419696650a762
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
43.019 139.114 12
44.050 295.856 28
46.030 418.047 40
60.045 105.129 9
70.030 626.190 61
74.024 10000.000 999
87.056 3264.282 325
88.041 913.866 90
98.026 91.662 8
99.010 89.123 7
105.073 163.299 15
116.036 910.693 90
133.063 433.207 42
//