MassBank Record: MSBNK-RIKEN-PR100549
ACCESSION: MSBNK-RIKEN-PR100549
RECORD_TITLE: DL-threo-beta-Methylaspartic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.
CH$NAME: DL-threo-beta-Methylaspartic acid
CH$NAME: beta-methylaspartate
CH$NAME: 2-Amino-3-methylsuccinic acid
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C5H9NO4
CH$EXACT_MASS: 147.05316
CH$SMILES: OC(=O)C(C)C(N)C(O)=O
CH$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: CHEMSPIDER
829
CH$LINK: KEGG
C03618
CH$LINK: PUBCHEM
CID:852
CH$LINK: INCHIKEY
LXRUAYBIUSUULX-UHFFFAOYSA-N
AC$INSTRUMENT: UPLC 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: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 146.04536
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0f6t-1900000000-86d46b259e939ebc624a
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
85.0295 33.25 300
102.0560 90.65 819
129.0185 13.57 123
146.0454 110.6 999
//