ACCESSION: MSBNK-Keio_Univ-KO002108
RECORD_TITLE: Argininosuccinic acid; LC-ESI-QQ; MS2; CE:10 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: KEGG C03406
CH$LINK: PUBCHEM SID:6235
CH$LINK: INCHIKEY KDZOASGQNOPSCU-WDSKDSINSA-N
CH$LINK: COMPTOX DTXSID80178574

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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 291
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0090000000-79b7ca9043632dc877e1
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  73.800 94059.5 4
  74.700 14851.5 1
  88.200 569307.5 24
  88.500 64356.5 3
  110.800 19802.0 1
  112.800 14851.5 1
  115.200 19802.0 1
  121.000 84158.5 4
  132.000 128713.0 5
  133.200 99010.0 4
  139.100 39604.0 2
  149.300 39604.0 2
  153.000 29703.0 1
  157.000 188119.0 8
  158.100 44554.5 2
  159.200 94059.5 4
  160.400 44554.5 2
  169.700 24752.5 1
  171.200 74257.5 3
  176.200 34653.5 1
  179.100 54455.5 2
  185.100 24752.5 1
  187.200 79208.0 3
  204.300 133663.5 6
  215.300 123762.5 5
  229.000 44554.5 2
  231.000 301980.5 13
  242.000 14851.5 1
  255.200 79208.0 3
  259.400 108911.0 5
  273.500 128713.0 5
  274.200 89109.0 4
  291.400 23569330.5 999
//