MassBank Record: MSBNK-NAIST-KNA00048
ACCESSION: MSBNK-NAIST-KNA00048
RECORD_TITLE: L-Asparagine; LC-ESI-ITFT; MS2; m/z:265.11; POS
DATE: 2016.01.19 (Created 2009.11.17, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA
CH$NAME: L-Asparagine
CH$NAME: 2-Aminosuccinamic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C4H8N2O3
CH$EXACT_MASS: 132.05349
CH$SMILES: NC(=O)C[C@@H](N)C(O)=O
CH$IUPAC: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
CH$LINK: CAS
70-47-3
CH$LINK: CHEBI
17196
CH$LINK: KEGG
C00152
CH$LINK: KNAPSACK
C00001341
CH$LINK: NIKKAJI
J9.178B
CH$LINK: PUBCHEM 3452
CH$LINK: INCHIKEY
DCXYFEDJOCDNAF-REOHCLBHSA-N
CH$LINK: COMPTOX
DTXSID10883220
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.587838 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 132.979523
MS$FOCUSED_ION: PRECURSOR_M/Z 265.11
PK$SPLASH: splash10-001i-0900000000-27ad91a86be0c4d86c3c
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
87.088341 31.495670 11
116.161484 3.098840 1
116.903656 5.730244 2
132.979523 2820.045166 999
134.062592 1.810100 1
163.231384 5.594926 2
167.092316 2.661804 1
171.277664 2.554108 1
175.981659 3.859345 1
177.258148 2.012344 1
192.224564 4.831593 2
194.861801 5.150716 2
196.003418 2.882668 1
203.034409 2.232591 1
204.020050 2.445555 1
219.261444 7.618946 3
220.035217 3.191818 1
220.902786 2.246358 1
223.871979 4.984807 2
235.208115 2.748104 1
241.653809 3.208548 1
247.053513 12.750179 5
248.249649 8.550200 3
248.879150 2.807718 1
265.280212 3.196626 1
//