ACCESSION: MSBNK-NAIST-KNA00355
RECORD_TITLE: L-Asparagine; LC-ESI-ITFT; MS2; m/z:265.11; POS
DATE: 2016.01.19 (Created 2009.11.18, 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 4.601878 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 133.098160
MS$FOCUSED_ION: PRECURSOR_M/Z 265.11

PK$SPLASH: splash10-001i-0900000000-cd79afa0c27f65e54adc
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  83.021347 1.954985 1
  87.052338 24.631329 9
  88.095673 1.956926 1
  111.056107 3.688506 1
  116.020187 11.600782 4
  133.098160 2882.664795 999
  141.091400 4.128997 1
  144.034561 2.820720 1
  170.961166 1.950912 1
  178.167999 5.138783 2
  193.851181 3.475463 1
  204.005051 3.477697 1
  219.287735 18.046162 6
  222.291748 10.241604 4
  224.068237 7.579335 3
  230.320435 2.181857 1
  234.181381 4.996989 2
  247.202042 6.190842 2
  249.209412 3.246505 1
  265.140747 2.614670 1
  267.117004 2.170553 1
//