MassBank Record: KO001329



 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) \n

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: 147.05316 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
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 //