ACCESSION: MSBNK-Keio_Univ-KO000074
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: 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 30 V

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

PK$SPLASH: splash10-001i-1910000000-8d0c94b1fb9473ea0593
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  41.000 54455.5 6
  59.200 49505.0 6
  70.900 301980.5 34
  79.100 163366.5 19
  83.300 14851.5 2
  85.900 34653.5 4
  88.100 1039605.0 118
  95.100 1103961.5 126
  96.000 633664.0 72
  97.200 425743.0 48
  97.400 148515.0 17
  98.400 54455.5 6
  109.100 99010.0 11
  112.200 1504952.0 171
  113.000 782179.0 89
  114.100 752476.0 86
  115.100 2787131.5 317
  123.900 84158.5 10
  124.700 163366.5 19
  125.000 212871.5 24
  128.600 39604.0 5
  131.000 8787137.5 999
  131.900 7108918.0 808
  132.900 79208.0 9
  137.500 19802.0 2
  137.900 128713.0 15
  139.100 158416.0 18
  140.900 133663.5 15
  141.500 29703.0 3
  148.100 44554.5 5
  149.100 212871.5 24
  153.100 49505.0 6
  154.900 49505.0 6
  156.000 2336636.0 266
  156.600 222772.5 25
  162.700 64356.5 7
  165.900 99010.0 11
  166.500 118812.0 14
  167.200 118812.0 14
  169.100 24752.5 3
  173.100 2118814.0 241
  173.800 54455.5 6
  183.400 59406.0 7
  185.100 881189.0 100
  192.800 29703.0 3
  197.200 39604.0 5
  200.500 49505.0 6
  200.800 9901.0 1
  209.500 158416.0 18
  210.200 465347.0 53
  211.400 1306932.0 149
  227.100 435644.0 50
  228.100 24752.5 3
  229.200 891090.0 101
  244.800 19802.0 2
  253.500 232673.5 26
  261.200 34653.5 4
  271.000 188119.0 21
//