MassBank Record: KO001330



 DL-threo-beta-Methylaspartic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001330
RECORD_TITLE: DL-threo-beta-Methylaspartic acid; LC-ESI-QQ; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 146 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0fki-9500000000-dc08fcad04f8380c57f9 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 41.900 168317.0 409 59.400 19802.0 48 62.900 74257.5 181 71.900 267327.0 650 72.800 188119.0 457 73.400 54455.5 132 79.300 29703.0 72 80.700 54455.5 132 85.100 306931.0 746 99.800 9901.0 24 102.000 410891.5 999 110.300 178218.0 433 129.400 19802.0 48 146.100 64356.5 156 //