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MassBank Record: MSBNK-RIKEN_ReSpect-PM000927

L-Asparagine; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PM000927
RECORD_TITLE: L-Asparagine; 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$NAME: L-Asparagine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Asparagine
CH$FORMULA: C4H8N2O3
CH$EXACT_MASS: 132.119
CH$SMILES: N=C(O)C[C@H](N)C(=O)O
CH$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: INCHIKEY DCXYFEDJOCDNAF-REOHCLBHSA-N
CH$LINK: PUBCHEM CID:6267
CH$LINK: COMPTOX DTXSID10883220
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 22
AC$CHROMATOGRAPHY: SOLVENT MeOH/H2O

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

PK$SPLASH: splash10-00dr-9100000000-7e3192423f1a4a02bf32
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  46.0 9.0 90
  70.0 11.0 110
  74.0 100.0 999
  87.0 63.0 629
  88.0 28.0 280
  116.0 29.0 290
//

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