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MassBank Record: MSBNK-RIKEN_ReSpect-PM000928

Glycyl-glycine; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PM000928
RECORD_TITLE: Glycyl-glycine; LC-ESI-QQ; MS2
DATE: 2006.04.27
AUTHORS: Piraud M, et al.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2012 Plant Science Center, RIKEN
PUBLICATION: Piraud, M.; Vianey-Saban, C.; Petritis, K.; Elfakir, C.; Steghens, J.-P.; Morla, A.; Bouchu, D. ESI-MS/MS Analysis of Underivatised Amino Acids: A New Tool for the Diagnosis of Inherited Disorders of Amino Acid Metabolism. Fragmentation Study of 79 Molecules of Biological Interest in Positive and Negative Ionisation Mode. Rapid Communications in Mass Spectrometry 2003, 17 (12), 1297–311. DOI:10.1002/rcm.1054
COMMENT: 732

CH$NAME: Glycyl-glycine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Glycine
CH$FORMULA: C4H8N2O3
CH$EXACT_MASS: 132.119
CH$SMILES: NCC(O)=NCC(=O)O
CH$IUPAC: InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
CH$LINK: CAS 556-50-3
CH$LINK: INCHIKEY YMAWOPBAYDPSLA-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:11163
CH$LINK: COMPTOX DTXSID90862194
SP$SAMPLE: authentic sample

AC$INSTRUMENT: API 2000 ESI-MS/MS system triple quadrupole mass spectrometer (Sciex Applied Biosystems, Toronto, Canada)
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 14
AC$CHROMATOGRAPHY: SOLVENT MeOH/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 133

PK$SPLASH: splash10-004i-9000000000-25f61ade68eccc3f0e1a
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  76.0 100.0 999
  87.0 3.0 30
  105.0 5.0 50
  115.0 3.0 30
//

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