ACCESSION: MSBNK-Keio_Univ-KO009138
RECORD_TITLE: Octopine; LC-ESI-IT; MS2; m/z: 247; [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 O009

CH$NAME: Octopine
CH$NAME: L-Arginine, N2-[(1R)-1-carboxyethyl]-
CH$NAME: D-(+)-Octopine
CH$NAME: Arginine, N2-(1-carboxyethyl)-, L-
CH$NAME: D-Octopine
CH$NAME: N2-(D-1-Carboxyethyl)-L-arginine
CH$NAME: L-Arginine, N2-(1-carboxyethyl)-, (R)-
CH$NAME: N2-(1-Carboxyethyl)-L-arginine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₈N₄O₄
CH$EXACT_MASS: 246.13281
CH$SMILES: NC(=N)NCCC[C@@H](C(O)=O)N[C@@H](C)C(O)=O
CH$IUPAC: InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6-/m0/s1
CH$LINK: CAS 34522-32-2
CH$LINK: CHEBI 15805
CH$LINK: KEGG C04137
CH$LINK: NIKKAJI J18.376H
CH$LINK: PUBCHEM SID:6823
CH$LINK: INCHIKEY IMXSCCDUAFEIOE-WDSKDSINSA-N
CH$LINK: COMPTOX DTXSID50487423

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 0.70

MS$FOCUSED_ION: PRECURSOR_M/Z 247
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0059-0930000000-df62b2a822d2271224a0
PK$ANNOTATION: m/z struct. num formula mass
  70.2 1 1 C4H8N 70.06567
  142.1 0 1 C7H12NO2 142.0868
  158.1 1 1 C6H12N3O2 158.09295
  175.1 1 1 C6H15N4O2 175.1195
  188.1 1 1 C8H14NO4 188.09228
  201.1 0 1 C8H17N4O2 201.13515
  229.1 0 1 C9H17N4O3 229.13007
  230.1 1 1 C9H16N3O4 230.11408
PK$NUM_PEAK: 160
PK$PEAK: m/z int. rel.int.
  68.2 15.17 1
  69.4 29.09 2
  70.2 1600.34 137
  71.1 42.74 4
  72.2 214.44 18
  73.2 10.43 1
  75.1 12.04 1
  77.1 4.91 1
  79.1 10.48 1
  80.4 5.04 1
  81.1 36.09 3
  83.1 42.52 4
  84.2 4.48 1
  85.2 30.17 3
  86.2 41.35 4
  87.1 227.65 20
  88.2 1.35 1
  89.1 14.04 1
  90.0 15.04 1
  91.1 42.17 4
  93.0 23.43 2
  94.2 2.83 1
  95.1 125.00 11
  96.1 86.13 7
  97.1 274.48 24
  98.1 1419.12 122
  99.1 37.91 3
  100.1 75.39 6
  101.1 68.17 6
  102.2 7.22 1
  103.1 20.09 2
  105.1 199.96 17
  106.1 5.96 1
  107.1 224.78 19
  108.1 27.78 2
  109.1 145.26 12
  111.2 78.48 7
  112.1 6408.00 549
  113.1 1768.46 152
  114.1 1858.81 159
  115.0 102.78 9
  116.1 1396.64 120
  117.0 43.52 4
  118.1 27.48 2
  119.1 88.96 8
  120.0 8.35 1
  121.1 116.78 10
  122.1 14.17 1
  123.1 131.26 11
  124.2 14.52 1
  125.1 98.69 8
  126.1 5.52 1
  127.1 18.48 2
  128.2 3.09 1
  129.0 74.78 6
  130.1 4860.75 417
  131.1 298.74 26
  133.1 146.26 13
  134.1 75.74 6
  135.1 200.13 17
  136.0 152.96 13
  137.0 59.00 5
  138.0 14.70 1
  139.1 58.22 5
  140.1 246.00 21
  141.1 1749.91 150
  142.1 9677.96 830
  143.1 46.30 4
  144.1 1250.03 107
  145.1 165.30 14
  146.0 15.35 1
  147.1 124.31 11
  148.1 16.35 1
  149.1 133.65 11
  150.1 86.48 7
  151.1 44.52 4
  153.0 12.61 1
  154.1 3.83 1
  155.1 31.22 3
  156.1 114.52 10
  157.1 781.47 67
  158.1 5636.82 483
  159.1 256.87 22
  160.1 258.04 22
  161.1 58.91 5
  162.1 42.74 4
  163.1 144.00 12
  164.1 23.35 2
  165.1 32.17 3
  166.1 7.65 1
  167.1 494.65 42
  168.1 93.13 8
  169.2 62.83 5
  171.1 55.17 5
  172.1 89.30 8
  173.1 230.13 20
  174.1 1856.33 159
  175.1 8894.27 763
  176.1 38.39 3
  177.1 178.13 15
  178.1 20.70 2
  179.2 38.65 3
  181.1 3.43 1
  183.1 44.56 4
  184.1 115.52 10
  185.1 1278.38 110
  186.1 321.52 28
  187.1 916.64 79
  188.1 7883.92 676
  189.0 423.47 36
  190.2 8.26 1
  191.1 246.82 21
  192.1 8.09 1
  193.2 11.48 1
  194.0 6.13 1
  195.1 2.22 1
  196.0 4.57 1
  199.0 10.35 1
  200.1 34.00 3
  201.1 1924.94 165
  202.1 391.08 34
  203.2 273.52 23
  204.1 34.83 3
  205.1 311.35 27
  205.9 8.52 1
  206.9 4.09 1
  207.9 4.39 1
  209.0 20.87 2
  210.1 8.87 1
  211.1 83.83 7
  212.1 331.91 28
  213.1 8.52 1
  214.2 23.61 2
  215.1 78.78 7
  217.0 6.17 1
  218.1 44.39 4
  219.1 138.61 12
  223.2 4.52 1
  224.1 8.74 1
  225.0 2.13 1
  226.1 3.91 1
  227.2 13.00 1
  228.2 106.13 9
  229.1 11652.47 999
  230.1 5534.35 474
  231.1 30.39 3
  232.0 2.00 1
  233.2 12.52 1
  235.0 7.83 1
  243.3 15.26 1
  245.1 94.65 8
  246.2 248.87 21
  247.1 616.38 53
  247.9 23.43 2
  249.0 16.83 1
  264.9 6.96 1
  266.4 4.61 1
  267.7 1.65 1
  282.9 3.39 1
  297.0 4.17 1
//