MassBank Record: MSBNK-IPB_Halle-PB000460
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
//