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MassBank Record: MSBNK-RIKEN_ReSpect-PT106640

D-Ala-D-ala, D-Alanyl-D-alanine, (2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoic acid, D-Alaninyl-D-alanine; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PT106640
RECORD_TITLE: D-Ala-D-ala, D-Alanyl-D-alanine, (2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoic acid, D-Alaninyl-D-alanine; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: D-Ala-D-ala
CH$NAME: D-Alanyl-D-alanine
CH$NAME: (2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoic acid
CH$NAME: D-Alaninyl-D-alanine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Peptide CLASS3 Oligopeptide
CH$FORMULA: C6H12N2O3
CH$EXACT_MASS: 160.173
CH$SMILES: CC(C(=O)NC(C)C(=O)O)N
CH$IUPAC: InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)
CH$LINK: CAS 923-16-0
CH$LINK: INCHIKEY DEFJQIDDEAULHB-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 161.09259

PK$SPLASH: splash10-03dl-6900000000-90b25f3c22007ea839b5
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  90.0556 156.5 878
  115.0862 32.86 184
  161.0926 178.1 999
//

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