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MassBank Record: KO001126

threo-beta-Hydroxyaspartic 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: KO001126
RECORD_TITLE: threo-beta-Hydroxyaspartic 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 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 20 V

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

PK$SPLASH: splash10-0002-2900000000-23f4fe6f3298dfde63f1
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  73.300 163366.5 37
  77.100 168317.0 38
  86.000 514852.0 117
  92.100 886139.5 202
  101.800 84158.5 19
  104.400 336634.0 77
  105.000 9901.0 2
  114.900 509901.5 116
  119.900 89109.0 20
  133.000 148515.0 34
  147.900 4386143.0 999
//

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