ACCESSION: MSBNK-Keio_Univ-KO002110
RECORD_TITLE: Argininosuccinic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-06di-3910000000-55530a4477a3fde8c1c1
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  70.000 2118814.0 722
  71.200 89109.0 30
  71.900 79208.0 27
  73.900 69307.0 24
  75.000 39604.0 14
  88.200 1287130.0 439
  89.200 59406.0 20
  96.900 44554.5 15
  97.900 138614.0 47
  99.200 49505.0 17
  112.000 415842.0 142
  113.200 396040.0 135
  114.100 153465.5 52
  115.300 797030.5 272
  116.300 2930696.0 999
  127.100 44554.5 15
  130.100 79208.0 27
  131.100 480198.5 164
  133.300 252475.5 86
  133.900 450495.5 154
  140.200 74257.5 25
  144.200 19802.0 7
  157.000 19802.0 7
  158.200 1143565.5 390
  159.100 816832.5 278
  164.700 24752.5 8
  170.100 44554.5 15
  172.900 34653.5 12
  175.400 44554.5 15
  176.200 1118813.0 381
  186.300 14851.5 5
  204.600 29703.0 10
  210.100 108911.0 37
  228.400 272277.5 93
  246.400 594060.0 203
  273.600 79208.0 27
  274.600 49505.0 17
  291.400 346535.0 118
//