MassBank Record: KO001542



 Octopine; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 //