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MassBank Record: KO001125

threo-beta-Hydroxyaspartic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

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

ACCESSION: KO001125
RECORD_TITLE: threo-beta-Hydroxyaspartic acid; LC-ESI-QQ; MS2; CE:10 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 H086

CH$NAME: threo-b-Hydroxyaspartate
CH$NAME: erythro-3-Hydroxy-L-aspartic acid
CH$NAME: erythro-3-Hydroxy-L-aspartate
CH$NAME: threo-beta-Hydroxyaspartic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C4H7NO5
CH$EXACT_MASS: 149.03242
CH$SMILES: OC(=O)C(N)C(O)C(O)=O
CH$IUPAC: InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)
CH$LINK: KEGG C03961
CH$LINK: PUBCHEM SID:6682
CH$LINK: INCHIKEY YYLQUHNPNCGKJQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20875575

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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 148
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0900000000-4c45eef3306af5dcb894
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  85.700 34653.5 3
  92.100 19802.0 2
  102.300 34653.5 3
  104.100 44554.5 4
  115.200 1054456.5 83
  147.900 12673280.0 999
//

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