ACCESSION: MSBNK-Keio_Univ-KO002903
RECORD_TITLE: Formiminoaspartate; LC-ESI-QQ; MS2; CE:50 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$LINK: KEGG C03409
CH$LINK: PUBCHEM SID:6238
CH$LINK: INCHIKEY XTPIFIMCFHNJOH-VKHMYHEASA-N

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 50 V

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

PK$SPLASH: splash10-00r5-9000000000-3d25a86e26fad98f49f6
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  43.200 84158.5 369
  43.900 158416.0 695
  45.100 227723.0 999
  45.800 29703.0 130
  53.200 24752.5 109
  69.900 173267.5 760
  71.000 59406.0 261
  73.800 148515.0 652
//