ACCESSION: MSBNK-Keio_Univ-KO008847
RECORD_TITLE: Argininosuccinic acid; LC-ESI-IT; MS3; m/z: 291/176; [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 0.70/0.55

MS$FOCUSED_ION: PRECURSOR_M/Z 291/176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0a4i-1900000000-cf0e1507ad1916a7cd0c
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  60.2 33.45 55
  70.1 9.61 16
  79.2 2.92 5
  81.1 5.14 8
  88.1 115.47 189
  93.2 9.85 16
  98.0 3.92 6
  99.0 2.61 4
  107.1 6.00 10
  112.0 22.76 37
  113.0 10.07 16
  115.0 12.22 20
  116.0 36.98 60
  120.9 1.85 3
  129.1 9.07 15
  130.2 24.36 40
  131.0 186.84 305
  134.0 167.07 273
  139.9 12.23 20
  141.1 2.77 5
  158.0 108.34 177
  159.0 611.81 999
  160.0 3.30 5
  175.9 16.99 28
  177.1 32.60 53
//