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MassBank Record: KNA00238

L-Glutamine; LC-ESI-ITFT; MS2; m/z:147.08; POS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KNA00238
RECORD_TITLE: L-Glutamine; LC-ESI-ITFT; MS2; m/z:147.08; 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$NAME: L-Glutamine
CH$NAME: L-2-Aminoglutaramic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H10N2O3
CH$EXACT_MASS: 146.06914
CH$SMILES: NC(=O)CC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
CH$LINK: CAS 56-85-9
CH$LINK: CHEBI 18050
CH$LINK: KEGG C00064
CH$LINK: KNAPSACK C00001359
CH$LINK: NIKKAJI J9.170G
CH$LINK: PUBCHEM 3364
CH$LINK: INCHIKEY ZDXPYRJPNDTMRX-VKHMYHEASA-N
CH$LINK: COMPTOX DTXSID1023100

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 4.686712 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 129.967636
MS$FOCUSED_ION: PRECURSOR_M/Z 147.08

PK$SPLASH: splash10-004i-0900000000-93f01bccbc98f18d4b07
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  84.056091 3799.754395 5
  101.127548 14369.755859 20
  129.967636 711686.875000 999
//

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