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MassBank Record: MSBNK-RIKEN_ReSpect-PT202180

DL-threo-beta-Methylaspartic acid, 2-amino-3-methylbutanedioic acid, 2-Amino-3-methylsuccinic acid, beta-methylaspartate; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PT202180
RECORD_TITLE: DL-threo-beta-Methylaspartic acid, 2-amino-3-methylbutanedioic acid, 2-Amino-3-methylsuccinic acid, beta-methylaspartate; 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$NAME: DL-threo-beta-Methylaspartic acid
CH$NAME: 2-amino-3-methylbutanedioic acid
CH$NAME: 2-Amino-3-methylsuccinic acid
CH$NAME: beta-methylaspartate
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Aspartic acid
CH$FORMULA: C5H9NO4
CH$EXACT_MASS: 147.13
CH$SMILES: CC(C(C(=O)O)N)C(=O)O
CH$IUPAC: InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)
CH$LINK: CAS 6667-60-3
CH$LINK: INCHIKEY LXRUAYBIUSUULX-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 NEGATIVE
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 146.04536

PK$SPLASH: splash10-0f6t-1900000000-86d46b259e939ebc624a
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  85.0295 33.25 300
  102.056 90.65 819
  129.0185 13.57 123
  146.0454 110.6 999
//

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