MassBank Record: KO002111

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Argininosuccinic acid; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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

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

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.
  56.9 9901.0 2.0
  59.8 34653.5 6.0
  70.0 6257430.0 999.0
  71.1 247525.0 40.0
  72.1 232674.0 37.0
  73.9 202970.0 32.0
  81.2 9901.0 2.0
  88.2 1430690.0 228.0
  89.0 19802.0 3.0
  95.5 39604.0 6.0
  96.7 19802.0 3.0
  97.3 54455.5 9.0
  98.3 207921.0 33.0
  112.1 193070.0 31.0
  113.3 475248.0 76.0
  113.8 99010.0 16.0
  115.1 267327.0 43.0
  116.3 970298.0 155.0
  130.9 103960.0 17.0
  134.0 163366.0 26.0
  140.9 39604.0 6.0
  144.7 29703.0 5.0
  158.1 64356.5 10.0
  166.1 9901.0 2.0
  176.3 108911.0 17.0
  246.5 64356.5 10.0
//