ACCESSION: MSBNK-Keio_Univ-KO003653
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: 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 20 V

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

PK$SPLASH: splash10-0002-0890000000-b8f5756995c3bbc36815
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  60.000 74257.5 12
  61.700 64356.5 10
  71.200 24752.5 4
  71.700 34653.5 6
  80.800 74257.5 12
  81.900 118812.0 19
  83.300 54455.5 9
  87.000 54455.5 9
  98.300 133663.5 22
  100.300 44554.5 7
  100.600 24752.5 4
  105.200 1326734.0 216
  112.100 371287.5 60
  113.200 198020.0 32
  114.300 148515.0 24
  117.000 19802.0 3
  117.800 24752.5 4
  129.300 24752.5 4
  130.100 737624.5 120
  131.100 59406.0 10
  138.800 49505.0 8
  140.900 316832.0 51
  142.200 975248.5 158
  144.100 133663.5 22
  147.100 19802.0 3
  156.300 74257.5 12
  157.200 89109.0 14
  158.200 346535.0 56
  166.500 89109.0 14
  167.400 14851.5 2
  170.800 14851.5 2
  174.000 79208.0 13
  175.100 668317.5 109
  185.300 59406.0 10
  187.000 49505.0 8
  188.200 589109.5 96
  191.400 19802.0 3
  197.400 24752.5 4
  201.400 54455.5 9
  203.000 19802.0 3
  209.300 74257.5 12
  211.100 138614.0 23
  212.700 64356.5 10
  229.200 183168.5 30
  230.100 524753.0 85
  247.400 6148521.0 999
//