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MassBank Record: KO000774

N-Formylaspartic 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: KO000774
RECORD_TITLE: N-Formylaspartic 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 F022

CH$NAME: N-Formylaspartate
CH$NAME: N-Formyl-L-aspartate
CH$NAME: N-Formylaspartic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H7NO5
CH$EXACT_MASS: 161.03242
CH$SMILES: O=CN[C@@H](CC(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/t3-/m0/s1
CH$LINK: CAS 19427-28-2
CH$LINK: CHEBI 16923
CH$LINK: KEGG C01044
CH$LINK: NIKKAJI J242.809A
CH$LINK: PUBCHEM SID:4286
CH$LINK: INCHIKEY MQUUQXIFCBBFDP-VKHMYHEASA-N
CH$LINK: COMPTOX DTXSID30941154

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$FOCUSED_ION: PRECURSOR_M/Z 160
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-0900000000-158edbb36a7b8fbd36f6
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  44.600 44554.5 1
  79.300 19802.0 1
  87.800 49505.0 1
  98.000 173267.5 1
  98.700 79208.0 1
  113.800 1257427.0 11
  115.200 638614.5 5
  116.200 7727730.5 65
  124.200 3262379.5 27
  126.600 39604.0 1
  131.900 113861.5 1
  142.000 1410892.5 12
  143.100 207921.0 2
  160.100 119069426.0 999
//

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