ACCESSION: MSBNK-IPB_Halle-PB000467
RECORD_TITLE: Glutamine; 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: 265
COMMENT: CONFIDENCE confident structure

CH$NAME: Glutamine
CH$NAME: 2,5-diamino-5-oxopentanoic acid
CH$COMPOUND_CLASS: Natural Product; amino acid
CH$FORMULA: C₅H₁₀N₂O₃
CH$EXACT_MASS: 146.06914
CH$SMILES: C(CC(=O)N)C(C(=O)O)N
CH$IUPAC: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)
CH$LINK: INCHIKEY ZDXPYRJPNDTMRX-UHFFFAOYSA-N
CH$LINK: KEGG C00064
CH$LINK: PUBCHEM CID:738
CH$LINK: COMPTOX DTXSID1044304

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$SPLASH: splash10-001i-9500000000-519ee25668806b3cf33d
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  56.051 118.000 10
  84.045 10000.000 999
  85.029 105.151 9
  101.074 545.246 53
  102.056 423.270 41
  130.051 5222.408 521
  147.078 222.539 21
//