ACCESSION: MSBNK-Keio_Univ-KO001542
RECORD_TITLE: Octopine; 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 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 30 V

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

PK$SPLASH: splash10-0a4r-2900000000-9dc39e60dbe7d646a3c6
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57.800 39604.0 52
  59.300 267327.0 350
  72.800 34653.5 45
  85.400 49505.0 65
  88.000 153465.5 201
  113.900 84158.5 110
  115.900 29703.0 39
  129.000 34653.5 45
  131.000 440594.5 577
  138.000 64356.5 84
  140.300 29703.0 39
  142.100 59406.0 78
  154.800 29703.0 39
  159.100 762377.0 999
  173.600 79208.0 104
  184.500 64356.5 84
  185.400 435644.0 571
  203.300 123762.5 162
  245.400 99010.0 130
//