ACCESSION: MSBNK-Keio_Univ-KO000075
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: L-Arginosuccinic acid
CH$NAME: N-(L-Arginino)succinate
CH$NAME: L-Argininosuccinic acid
CH$NAME: L-Argininosuccinate
CH$NAME: N(omega)-(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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 289
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-3900000000-26d6466903550c40fde6
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  41.300 232673.5 24
  59.100 99010.0 10
  67.900 34653.5 4
  69.200 44554.5 5
  70.000 272277.5 28
  71.000 787129.5 81
  71.800 64356.5 7
  78.900 217822.0 22
  83.200 74257.5 8
  83.400 74257.5 8
  85.300 79208.0 8
  86.300 44554.5 5
  88.200 2787131.5 287
  94.100 34653.5 4
  95.000 717822.5 74
  96.300 762377.0 78
  96.900 212871.5 22
  97.900 202970.5 21
  109.200 69307.0 7
  110.200 64356.5 7
  112.000 717822.5 74
  113.300 207921.0 21
  114.000 1202971.5 124
  115.300 1470298.5 151
  116.100 19802.0 2
  124.400 84158.5 9
  125.100 262376.5 27
  129.200 39604.0 4
  131.000 9717831.5 999
  131.900 2638616.5 271
  137.100 24752.5 3
  138.400 84158.5 9
  139.400 34653.5 4
  141.500 173267.5 18
  149.000 54455.5 6
  152.800 14851.5 2
  156.200 564357.0 58
  158.000 44554.5 5
  163.000 24752.5 3
  167.500 19802.0 2
  173.300 148515.0 15
  185.300 396040.0 41
  193.600 9901.0 1
  216.800 24752.5 3
//