ACCESSION: MSBNK-Keio_Univ-KO002901
RECORD_TITLE: Formiminoaspartate; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-00di-9100000000-8149a2024a3a3028a6a6
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  43.000 64356.5 30
  44.300 361386.5 170
  45.100 311881.5 147
  56.000 19802.0 9
  60.000 19802.0 9
  69.000 103960.5 49
  70.000 1277229.0 601
  70.900 2123764.5 999
  73.000 460396.5 217
  73.800 1831685.0 862
  79.900 49505.0 23
  80.800 24752.5 12
  82.800 54455.5 26
  84.400 29703.0 14
  88.200 846535.5 398
  96.900 1242575.5 584
  98.100 153465.5 72
  99.000 549505.5 258
  100.800 1301981.5 612
  115.400 326733.0 154
  125.800 39604.0 19
  142.700 29703.0 14
//