MassBank Record: KO001329

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DL-threo-beta-Methylaspartic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO001329
RECORD_TITLE: DL-threo-beta-Methylaspartic acid; LC-ESI-QQ; MS2; CE:20 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: 147.05315999999999121428118087351322174072265625
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$LINK: INCHIKEY LXRUAYBIUSUULX-HRFVKAFMSA-N
CH$LINK: KEGG C03618
CH$LINK: PUBCHEM SID:6402

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 20 V

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

PK$SPLASH: splash10-0udj-2900000000-8390964aa4f3bab89714
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  41.800 19802.0 7
  72.000 202970.5 72
  73.200 292079.5 104
  80.600 29703.0 11
  83.800 59406.0 21
  85.200 1039605.0 369
  102.300 2811884.0 999
  110.200 846535.5 301
  118.100 376238.0 134
  128.000 262376.5 93
  128.800 361386.5 128
  146.200 1589110.5 565
//