MassBank Record: KO008846

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Argininosuccinic acid; LC-ESI-IT; MS3; m/z: 291/228; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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: 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: COMPTOX DTXSID80178574
CH$LINK: INCHIKEY KDZOASGQNOPSCU-WDSKDSINSA-N
CH$LINK: KEGG C03406
CH$LINK: PUBCHEM 6235

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 2.0799999237060547 2.0
  70.2 181.1699981689453 190.0
  94.0 6.619999885559082 7.0
  97.1 5.150000095367432 5.0
  98.0 2.4600000381469727 3.0
  121.0 2.0 2.0
  122.1 6.769999980926514 7.0
  125.1 28.06999969482422 29.0
  137.0 24.760000228881836 26.0
  139.9 3.2300000190734863 3.0
  143.1 5.230000019073486 5.0
  145.1 7.690000057220459 8.0
  147.2 2.4600000381469727 3.0
  149.0 486.1600036621094 510.0
  156.6 2.0799999237060547 2.0
  158.0 95.3499984741211 100.0
  159.1 0.7699999809265137 1.0
  164.0 57.29999923706055 60.0
  165.0 12.069999694824219 13.0
  166.0 264.989990234375 278.0
  168.0 15.149999618530273 16.0
  169.1 1.850000023841858 2.0
  173.1 7.300000190734863 8.0
  175.0 27.760000228881836 29.0
  183.0 129.72999572753906 136.0
  185.0 18.530000686645508 19.0
  192.0 57.369998931884766 60.0
  193.0 97.19999694824219 102.0
  210.0 952.489990234375 999.0
  211.0 195.7899932861328 205.0
  211.9 5.079999923706055 5.0
  223.2 4.460000038146973 5.0
  227.2 17.690000534057617 19.0
  228.1 54.290000915527344 57.0
  247.2 4.840000152587891 5.0
//