ACCESSION: MSBNK-Keio_Univ-KO002111
RECORD_TITLE: Argininosuccinic acid; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-00di-9200000000-30fd87d3cca19b106884
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  56.900 9901.0 2
  59.800 34653.5 6
  70.000 6257432.0 999
  71.100 247525.0 40
  72.100 232673.5 37
  73.900 202970.5 32
  81.200 9901.0 2
  88.200 1430694.5 228
  89.000 19802.0 3
  95.500 39604.0 6
  96.700 19802.0 3
  97.300 54455.5 9
  98.300 207921.0 33
  112.100 193069.5 31
  113.300 475248.0 76
  113.800 99010.0 16
  115.100 267327.0 43
  116.300 970298.0 155
  130.900 103960.5 17
  134.000 163366.5 26
  140.900 39604.0 6
  144.700 29703.0 5
  158.100 64356.5 10
  166.100 9901.0 2
  176.300 108911.0 17
  246.500 64356.5 10
//