ACCESSION: MSBNK-Keio_Univ-KO009140
RECORD_TITLE: Octopine; LC-ESI-IT; MS3; m/z: 247/175; [M+H]+
DATE: 2011.12.05 (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
COMMENT: [MS2] KO009138

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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60/0.50

MS$FOCUSED_ION: PRECURSOR_M/Z 247/175
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0a4i-2900000000-f6373cc18bff4e887c72
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  59.2 1.15 1
  60.2 608.73 662
  61.1 7.53 8
  70.2 211.05 229
  72.1 6.00 7
  87.2 93.90 102
  88.1 3.61 4
  95.2 6.45 7
  97.2 2.23 2
  98.0 2.92 3
  112.1 99.03 108
  113.1 24.22 26
  114.0 45.99 50
  115.1 29.91 33
  116.1 749.32 814
  117.1 4.46 5
  120.3 2.69 3
  128.1 1.77 2
  130.1 214.24 233
  131.1 9.61 10
  133.2 3.31 4
  139.1 12.84 14
  140.1 36.75 40
  140.9 17.38 19
  156.3 1.85 2
  157.1 919.28 999
  158.1 729.91 793
  159.0 28.44 31
  174.1 4.69 5
  175.1 88.11 96
  176.1 176.77 192
//