ACCESSION: MSBNK-Keio_Univ-KO000790
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 159
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014j-7900000000-a783b3170c80722c0bf9
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  42.200 44554.5 5
  43.300 955446.5 116
  57.900 74257.5 9
  59.000 851486.0 103
  68.600 24752.5 3
  69.900 163366.5 20
  71.200 361386.5 44
  71.900 24752.5 3
  79.300 99010.0 12
  86.700 29703.0 4
  88.100 2495052.0 302
  94.700 79208.0 10
  97.100 6183174.5 749
  98.100 84158.5 10
  99.300 44554.5 5
  113.800 247525.0 30
  115.100 8247533.0 999
  132.200 2064358.5 250
  141.200 816832.5 99
  159.200 2044556.5 248
//