ACCESSION: MSBNK-Keio_Univ-KO003652
RECORD_TITLE: Octopine; LC-ESI-QQ; MS2; CE:10 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 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$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 247
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0190000000-568c4275bbb0bdc98b89
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  71.300 19802.0 1
  81.200 29703.0 1
  81.800 133663.5 6
  99.600 19802.0 1
  101.400 19802.0 1
  105.000 301980.5 13
  112.200 54455.5 2
  118.200 24752.5 1
  120.400 24752.5 1
  122.800 24752.5 1
  131.100 44554.5 2
  139.200 34653.5 2
  140.100 29703.0 1
  141.100 94059.5 4
  155.300 39604.0 2
  157.200 49505.0 2
  157.800 54455.5 2
  158.400 29703.0 1
  160.900 9901.0 1
  165.000 59406.0 3
  166.300 143564.5 6
  171.400 143564.5 6
  175.100 24752.5 1
  178.800 9901.0 1
  183.100 44554.5 2
  185.500 24752.5 1
  187.100 1727724.5 76
  188.000 277228.0 12
  189.000 138614.0 6
  194.300 113861.5 5
  197.100 49505.0 2
  198.100 49505.0 2
  202.900 19802.0 1
  208.700 19802.0 1
  211.200 69307.0 3
  211.800 39604.0 2
  215.100 39604.0 2
  229.000 158416.0 7
  230.400 866337.5 38
  247.500 22717844.5 999
//