ACCESSION: MSBNK-Keio_Univ-KO002109
RECORD_TITLE: Argininosuccinic acid; LC-ESI-QQ; MS2; CE:20 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: N(omega)-(L-Arginino)succinate
CH$NAME: L-Arginosuccinic acid
CH$NAME: L-Argininosuccinate
CH$NAME: L-Argininosuccinic acid
CH$NAME: N-(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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 291
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0590000000-80cd6a7bf03dd86781b0
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  69.800 39604.0 4
  71.200 39604.0 4
  74.200 89109.0 10
  88.100 801981.0 90
  88.700 74257.5 8
  98.000 24752.5 3
  105.000 89109.0 10
  112.000 54455.5 6
  113.000 79208.0 9
  115.300 435644.0 49
  116.300 1123763.5 126
  121.000 34653.5 4
  131.000 173267.5 19
  132.700 108911.0 12
  133.000 995050.5 111
  134.300 133663.5 15
  140.300 29703.0 3
  142.600 24752.5 3
  144.100 24752.5 3
  148.300 24752.5 3
  153.100 44554.5 5
  157.300 103960.5 12
  158.100 1292080.5 145
  159.100 688119.5 77
  165.300 34653.5 4
  170.300 49505.0 6
  171.200 108911.0 12
  174.900 34653.5 4
  176.100 1004951.5 113
  201.500 14851.5 2
  204.100 84158.5 9
  210.300 44554.5 5
  211.300 39604.0 4
  215.200 49505.0 6
  228.100 504951.0 57
  231.500 94059.5 11
  246.200 326733.0 37
  273.600 871288.0 98
  274.300 173267.5 19
  291.500 8920801.0 999
//