ACCESSION: MSBNK-Keio_Univ-KO000072
RECORD_TITLE: Argininosuccinic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A039

CH$NAME: Argininosuccinate
CH$NAME: L-Arginosuccinic acid
CH$NAME: N-(L-Arginino)succinate
CH$NAME: L-Argininosuccinic acid
CH$NAME: L-Argininosuccinate
CH$NAME: N(omega)-(L-Arginino)succinate
CH$NAME: Argininosuccinic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₈N₄O₆
CH$EXACT_MASS: 290.12263
CH$SMILES: OC(=O)CC(C(O)=O)NC(=N)NCCCC(N)C(O)=O
CH$IUPAC: InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1
CH$LINK: CHEBI 15682
CH$LINK: KEGG C03406
CH$LINK: PUBCHEM SID:6235
CH$LINK: INCHIKEY KDZOASGQNOPSCU-WDSKDSINSA-N
CH$LINK: COMPTOX DTXSID80178574

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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 289
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0090000000-27e7b2225bca7ed0bfef
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  59.100 39604.0 1
  103.100 79208.0 1
  114.200 29703.0 1
  115.200 64356.5 1
  130.900 24752.5 1
  131.700 49505.0 1
  132.000 99010.0 2
  156.700 59406.0 1
  158.000 54455.5 1
  158.700 9901.0 1
  173.200 59406.0 1
  185.000 29703.0 1
  206.200 29703.0 1
  206.900 113861.5 2
  209.900 108911.0 2
  211.400 64356.5 1
  226.900 227723.0 4
  227.500 113861.5 2
  229.000 207921.0 3
  229.200 222772.5 4
  245.000 59406.0 1
  253.100 168317.0 3
  254.000 113861.5 2
  256.300 94059.5 2
  256.800 148515.0 2
  271.300 12034665.5 202
  274.900 9901.0 1
  289.300 59549564.5 999
//