ACCESSION: MSBNK-Keio_Univ-KO000792
RECORD_TITLE: Formiminoaspartate; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0006-9000000000-c7b52afef16975832a40
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  40.300 19802.0 14
  41.100 257426.0 176
  41.800 133663.5 91
  43.200 1460397.5 999
  58.300 44554.5 30
  58.800 193069.5 132
  69.100 44554.5 30
  70.700 59406.0 41
  71.000 94059.5 64
  79.400 44554.5 30
  81.000 14851.5 10
  88.400 99010.0 68
  94.900 74257.5 51
  97.200 198020.0 135
//