ACCESSION: MSBNK-Keio_Univ-KO001541
RECORD_TITLE: Octopine; LC-ESI-QQ; MS2; CE:20 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: D-Octopine
CH$NAME: L-Arginine, N2-[(1R)-1-carboxyethyl]-
CH$NAME: D-(+)-Octopine
CH$NAME: N2-(D-1-Carboxyethyl)-L-arginine
CH$NAME: L-Arginine, N2-(1-carboxyethyl)-, (R)-
CH$NAME: Arginine, N2-(1-carboxyethyl)-, L-
CH$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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 245
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0690000000-f51eb781057441fbfec4
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  59.100 222772.5 88
  84.900 29703.0 12
  87.700 59406.0 23
  114.200 173267.5 68
  114.600 34653.5 14
  128.900 14851.5 6
  131.000 49505.0 20
  141.800 44554.5 18
  155.900 113861.5 45
  156.100 84158.5 33
  157.100 14851.5 6
  159.000 470297.5 186
  172.900 207921.0 82
  183.500 24752.5 10
  183.900 163366.5 65
  185.300 1133664.5 448
  187.000 29703.0 12
  190.800 34653.5 14
  199.000 79208.0 31
  201.400 69307.0 27
  203.000 470297.5 186
  209.400 108911.0 43
  210.000 54455.5 22
  212.200 24752.5 10
  212.500 24752.5 10
  227.000 24752.5 10
  228.200 227723.0 90
  245.200 2529705.5 999
//