ACCESSION: MSBNK-Keio_Univ-KO008844
RECORD_TITLE: Argininosuccinic acid; LC-ESI-IT; MS2; m/z: 291; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A039

CH$NAME: Argininosuccinate
CH$NAME: L-Argininosuccinate
CH$NAME: L-Argininosuccinic acid
CH$NAME: L-Arginosuccinic acid
CH$NAME: N(omega)-(L-Arginino)succinate
CH$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$LINK: PUBCHEM 6235
CH$LINK: INCHIKEY KDZOASGQNOPSCU-WDSKDSINSA-N
CH$LINK: COMPTOX DTXSID80178574

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.80

MS$FOCUSED_ION: PRECURSOR_M/Z 291
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-060r-0950000000-01ff861cdb27abc82e9a
PK$ANNOTATION: m/z struct. num formula mass
  115.1 1 1 C5H11N2O 115.08714
  116.1 0 1 C5H10NO2 116.07115
  133.1 1 1 C5H13N2O2 133.0977
  158.0 0 1 C5H8N3O3 158.05657
  176.0 1 1 C5H10N3O4 176.06713
  228.0 0 1 C9H14N3O4 228.09843
  273.1 0 1 C10H17N4O5 273.11989
PK$NUM_PEAK: 176
PK$PEAK: m/z int. rel.int.
  81.3 37.27 1
  83.2 10.54 1
  84.2 6.51 1
  85.2 69.87 1
  86.2 53.38 1
  87.2 120.39 1
  88.1 1641.04 19
  89.2 14.73 1
  91.1 111.66 1
  93.2 240.07 3
  95.1 386.78 4
  97.1 737.13 8
  98.1 4659.00 53
  98.9 69.62 1
  101.1 74.38 1
  103.1 12.08 1
  105.0 884.35 10
  106.0 29.38 1
  107.1 213.07 2
  109.2 85.95 1
  111.0 44.41 1
  112.1 1905.34 22
  113.1 671.07 8
  114.0 187.77 2
  115.1 28761.60 326
  116.1 32756.66 371
  117.1 175.98 2
  117.9 92.47 1
  119.1 147.44 2
  120.1 14.27 1
  121.1 268.29 3
  122.0 71.14 1
  123.1 199.96 2
  125.0 124.60 1
  126.1 24.60 1
  127.0 9.92 1
  128.1 56.36 1
  129.0 33.19 1
  130.1 99.22 1
  131.0 3534.42 40
  132.4 211.80 2
  133.1 47702.89 540
  134.0 1170.69 13
  135.0 155.66 2
  135.9 19.51 1
  136.9 179.96 2
  138.3 27.46 1
  139.1 4.97 1
  140.0 3539.89 40
  141.0 567.12 6
  142.0 59.63 1
  143.1 32.38 1
  145.1 179.17 2
  145.8 51.27 1
  147.1 315.43 4
  149.1 1142.70 13
  150.1 102.52 1
  151.1 223.31 3
  152.1 64.06 1
  153.2 44.27 1
  154.2 26.46 1
  154.9 56.95 1
  155.9 8.89 1
  157.1 211.58 2
  158.0 54097.19 612
  159.0 7753.18 88
  161.1 399.38 5
  162.0 40.60 1
  163.0 387.75 4
  164.1 143.95 2
  165.0 34.52 1
  166.0 327.48 4
  167.1 128.22 1
  168.1 50.87 1
  169.1 45.11 1
  170.1 4.57 1
  171.0 176.34 2
  172.2 9.03 1
  173.0 133.90 2
  174.2 116.76 1
  175.1 964.82 11
  176.0 12305.92 139
  177.1 196.80 2
  179.0 776.48 9
  179.9 15.38 1
  181.0 24.68 1
  181.9 11.49 1
  183.0 173.77 2
  184.1 265.48 3
  185.1 419.41 5
  187.1 114.22 1
  189.1 662.29 7
  191.1 144.85 2
  192.1 99.90 1
  193.1 426.22 5
  193.9 32.08 1
  195.1 186.15 2
  196.0 17.70 1
  197.2 31.30 1
  199.1 90.33 1
  201.0 27.92 1
  203.1 253.07 3
  203.8 23.11 1
  205.1 53.49 1
  205.9 65.73 1
  207.1 402.38 5
  209.0 122.39 1
  210.0 3455.09 39
  211.0 337.94 4
  212.1 190.66 2
  213.0 61.73 1
  215.1 26.97 1
  216.0 79.76 1
  217.1 213.37 2
  218.8 19.51 1
  221.0 338.80 4
  223.1 15.70 1
  227.0 216.85 2
  228.0 21926.39 248
  229.1 463.65 5
  230.1 255.53 3
  231.1 798.99 9
  231.9 3.78 1
  232.9 53.00 1
  234.1 66.38 1
  235.1 259.31 3
  238.0 183.34 2
  239.0 152.87 2
  241.1 23.08 1
  242.1 59.52 1
  243.2 17.57 1
  244.2 37.38 1
  245.2 222.39 3
  246.1 4118.56 47
  247.0 252.07 3
  247.9 102.76 1
  249.1 52.54 1
  251.4 40.19 1
  252.7 6.54 1
  254.1 99.82 1
  255.1 2267.37 26
  256.0 1201.05 14
  257.1 38.27 1
  258.1 64.36 1
  259.1 705.77 8
  261.0 13.95 1
  262.1 35.84 1
  263.1 53.19 1
  272.2 402.29 5
  273.1 88263.91 999
  274.0 5333.33 60
  274.7 6.00 1
  281.7 19.84 1
  286.0 5.84 1
  286.7 7.76 1
  290.1 74.60 1
  291.1 921.87 10
  292.0 1367.14 15
  293.1 299.83 3
  294.3 40.57 1
  295.3 123.01 1
  296.5 9.00 1
  297.5 9.14 1
  299.5 11.33 1
  303.9 13.08 1
  308.1 70.09 1
  308.9 71.36 1
  310.2 13.00 1
  311.6 11.33 1
  313.4 3.59 1
  314.9 7.11 1
  316.4 160.60 2
  317.6 13.76 1
  336.4 15.65 1
  340.9 14.95 1
  345.0 6.68 1
//