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MassBank Record: KO001331

DL-threo-beta-Methylaspartic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO001331
RECORD_TITLE: DL-threo-beta-Methylaspartic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M009

CH$NAME: threo-b-methylaspartate
CH$NAME: L-threo-3-Methylaspartate
CH$NAME: DL-threo-beta-Methylaspartic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H9NO4
CH$EXACT_MASS: 147.05316
CH$SMILES: OC(=O)[C@@H](C)[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1
CH$LINK: KEGG C03618
CH$LINK: PUBCHEM SID:6402
CH$LINK: INCHIKEY LXRUAYBIUSUULX-HRFVKAFMSA-N

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 146
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-002f-9000000000-19fd28a8281aa94b9d20
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  42.000 153465.5 999
  63.000 69307.0 451
  78.800 94059.5 612
  81.400 29703.0 193
  102.000 34653.5 226
//

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