ACCESSION: MSBNK-Keio_Univ-KO000076
RECORD_TITLE: Argininosuccinic acid; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-001r-8900000000-4e5455a5af85574ac9df
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  41.100 321782.5 74
  51.900 14851.5 3
  53.700 24752.5 6
  59.100 163366.5 37
  67.000 74257.5 17
  70.000 232673.5 53
  71.000 876238.5 201
  72.000 69307.0 16
  79.200 277228.0 64
  81.000 39604.0 9
  82.300 14851.5 3
  83.000 69307.0 16
  85.500 118812.0 27
  88.300 2549507.5 584
  95.200 321782.5 74
  96.300 386139.0 88
  96.800 148515.0 34
  98.400 113861.5 26
  109.000 54455.5 12
  110.100 14851.5 3
  112.300 202970.5 46
  113.100 108911.0 25
  114.300 386139.0 88
  115.100 732674.0 168
  121.800 9901.0 2
  124.800 59406.0 14
  131.000 4361390.5 999
  132.100 425743.0 98
  141.400 24752.5 6
  156.200 49505.0 11
//