ACCESSION: MSBNK-Keio_Univ-KO002900
RECORD_TITLE: Formiminoaspartate; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0304-6900000000-8ac39d61325f7239db8c
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  43.700 34653.5 11
  44.900 445545.0 139
  45.500 14851.5 5
  53.600 24752.5 8
  62.800 39604.0 12
  69.200 64356.5 20
  70.100 247525.0 77
  71.100 1940596.0 603
  72.900 128713.0 40
  73.200 113861.5 35
  74.000 316832.0 99
  80.900 34653.5 11
  84.700 89109.0 28
  87.100 59406.0 18
  88.100 980199.0 305
  97.000 2851488.0 887
  97.900 178218.0 55
  98.900 465347.0 145
  100.900 861387.0 268
  111.600 14851.5 5
  115.300 3212874.5 999
  116.100 653466.0 203
  116.800 94059.5 29
  125.100 297030.0 92
  126.000 242574.5 75
  128.800 39604.0 12
  134.000 198020.0 62
  142.900 2732676.0 850
  144.100 247525.0 77
  161.100 2405943.0 748
//