ACCESSION: MSBNK-Keio_Univ-KO008846
RECORD_TITLE: Argininosuccinic acid; LC-ESI-IT; MS3; m/z: 291/228; [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 0.70/0.65

MS$FOCUSED_ION: PRECURSOR_M/Z 291/228
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-03di-1980000000-27b5f442d411115ebaab
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  68.2 2.08 2
  70.2 181.17 190
  94.0 6.62 7
  97.1 5.15 5
  98.0 2.46 3
  121.0 2.00 2
  122.1 6.77 7
  125.1 28.07 29
  137.0 24.76 26
  139.9 3.23 3
  143.1 5.23 5
  145.1 7.69 8
  147.2 2.46 3
  149.0 486.16 510
  156.6 2.08 2
  158.0 95.35 100
  159.1 0.77 1
  164.0 57.30 60
  165.0 12.07 13
  166.0 264.99 278
  168.0 15.15 16
  169.1 1.85 2
  173.1 7.30 8
  175.0 27.76 29
  183.0 129.73 136
  185.0 18.53 19
  192.0 57.37 60
  193.0 97.20 102
  210.0 952.49 999
  211.0 195.79 205
  211.9 5.08 5
  223.2 4.46 5
  227.2 17.69 19
  228.1 54.29 57
  247.2 4.84 5
//