MassBank Record: KO002899

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Formiminoaspartate; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

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

ACCESSION: KO002899
RECORD_TITLE: Formiminoaspartate; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.10.22)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID F025

CH$NAME: Formiminoaspartate
CH$NAME: N-Formimidoyl-L-aspartate
CH$NAME: N-Formimino-L-aspartate
CH$NAME: Formiminoaspartic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H8N2O4
CH$EXACT_MASS: 160.04841
CH$SMILES: N=CN[C@@H](CC(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/t3-/m0/s1
CH$LINK: CHEBI 18387
CH$LINK: INCHIKEY XTPIFIMCFHNJOH-VKHMYHEASA-N
CH$LINK: KEGG C03409
CH$LINK: PUBCHEM SID:6238

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 161
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0900000000-9beb90c3bde1e1e31fda
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  60.6 14851.5 1.0
  68.7 14851.5 1.0
  71.3 29703.0 1.0
  76.0 69307.0 2.0
  78.4 14851.5 1.0
  83.2 103960.0 2.0
  85.2 128713.0 3.0
  87.3 34653.5 1.0
  88.0 64356.5 1.0
  97.1 188119.0 4.0
  98.7 94059.5 2.0
  101.1 34653.5 1.0
  107.1 54455.5 1.0
  115.3 747526.0 17.0
  116.2 108911.0 2.0
  117.1 19802.0 1.0
  125.7 64356.5 1.0
  129.0 227723.0 5.0
  133.9 113862.0 3.0
  143.1 2673270.0 60.0
  144.0 1183170.0 26.0
  161.1 4.4703E7 999.0
//