ACCESSION: MSBNK-Keio_Univ-KO008845
RECORD_TITLE: Argininosuccinic acid; LC-ESI-IT; MS3; m/z: 291/273; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A039
COMMENT: [MS2] KO008844

CH$NAME: Argininosuccinate
CH$NAME: L-Argininosuccinate
CH$NAME: L-Argininosuccinic acid
CH$NAME: L-Arginosuccinic acid
CH$NAME: N(omega)-(L-Arginino)succinate
CH$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$LINK: PUBCHEM 6235
CH$LINK: INCHIKEY KDZOASGQNOPSCU-WDSKDSINSA-N
CH$LINK: COMPTOX DTXSID80178574

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60/0.80

MS$FOCUSED_ION: PRECURSOR_M/Z 291/273
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0a4i-0910000000-62431d9967ced6c96b28
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  81.2 2.95 1
  84.2 3.58 1
  88.1 7.37 1
  89.2 3.21 1
  91.2 4.21 1
  95.1 26.48 1
  97.1 107.74 4
  98.1 2942.25 112
  105.1 44.37 2
  109.1 25.00 1
  111.1 17.42 1
  112.1 249.07 9
  113.0 2.63 1
  114.0 3.11 1
  115.1 828.03 31
  116.1 4676.10 178
  116.9 31.47 1
  119.0 8.05 1
  121.9 37.37 1
  126.0 8.58 1
  128.9 18.00 1
  130.0 94.11 4
  130.9 80.05 3
  133.1 3.84 1
  134.0 1.95 1
  135.1 3.16 1
  139.1 4.63 1
  140.0 1958.92 74
  140.9 8.05 1
  143.0 36.79 1
  144.9 30.58 1
  147.0 38.37 1
  149.0 40.37 2
  149.9 11.05 1
  157.1 38.00 1
  158.0 26296.11 999
  159.1 103.42 4
  161.1 15.00 1
  164.0 38.63 1
  166.0 8.79 1
  168.1 31.27 1
  171.0 25.53 1
  173.1 46.06 2
  174.0 9.42 1
  175.0 139.27 5
  175.8 3.05 1
  177.2 3.84 1
  183.0 19.69 1
  184.0 27.21 1
  185.1 32.21 1
  189.1 90.90 3
  192.0 11.16 1
  193.1 10.37 1
  194.2 9.32 1
  195.0 13.21 1
  196.0 93.37 4
  199.1 16.89 1
  203.0 14.21 1
  206.0 36.95 1
  209.1 5.00 1
  210.0 1943.91 74
  211.0 23.74 1
  212.0 37.32 1
  213.1 45.69 2
  214.1 10.11 1
  214.9 6.95 1
  227.1 134.27 5
  228.0 1644.17 62
  229.1 133.74 5
  230.1 15.32 1
  231.2 17.16 1
  237.2 6.37 1
  238.0 178.32 7
  245.1 46.53 2
  255.0 1644.21 62
  256.0 764.29 29
  256.9 20.53 1
  273.0 39.74 2
  273.8 7.90 1
  292.0 163.11 6
  294.9 8.48 1
  298.4 4.79 1
  316.3 9.79 1
//