ACCESSION: MSBNK-Keio_Univ-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$LINK: KEGG C03409
CH$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 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.
  60.600 14851.5 1
  68.700 14851.5 1
  71.300 29703.0 1
  76.000 69307.0 2
  78.400 14851.5 1
  83.200 103960.5 2
  85.200 128713.0 3
  87.300 34653.5 1
  88.000 64356.5 1
  97.100 188119.0 4
  98.700 94059.5 2
  101.100 34653.5 1
  107.100 54455.5 1
  115.300 747525.5 17
  116.200 108911.0 2
  117.100 19802.0 1
  125.700 64356.5 1
  129.000 227723.0 5
  133.900 113861.5 3
  143.100 2673270.0 60
  144.000 1183169.5 26
  161.100 44703015.0 999
//