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MassBank Record: KO001127

threo-beta-Hydroxyaspartic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO001127
RECORD_TITLE: threo-beta-Hydroxyaspartic 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 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 30 V

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

PK$SPLASH: splash10-0006-9500000000-bd2d4effc0c5be856a9d
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  41.800 34653.5 73
  58.200 24752.5 52
  64.900 128713.0 271
  72.900 138614.0 291
  77.200 227723.0 479
  85.900 79208.0 167
  92.200 475248.0 999
  104.000 79208.0 167
  104.900 108911.0 229
  115.000 44554.5 94
  120.200 84158.5 177
  133.200 128713.0 271
  147.700 222772.5 468
//

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