ACCESSION: MSBNK-Keio_Univ-KO003655
RECORD_TITLE: Octopine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-02td-9400000000-66ac018da48ff22dac1a
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  44.200 49505.0 32
  55.000 59406.0 39
  56.500 49505.0 32
  59.200 54455.5 35
  60.100 267327.0 173
  69.000 79208.0 51
  69.900 1539605.5 999
  71.100 292079.5 190
  72.000 336634.0 218
  73.100 74257.5 48
  76.800 14851.5 10
  81.100 74257.5 48
  82.300 24752.5 16
  83.300 69307.0 45
  83.900 39604.0 26
  87.000 262376.5 170
  94.100 54455.5 35
  95.300 29703.0 19
  96.200 188119.0 122
  97.000 163366.5 106
  98.100 717822.5 466
  110.200 39604.0 26
  112.400 79208.0 51
  114.200 514852.0 334
  116.200 99010.0 64
  126.500 19802.0 13
  130.300 485149.0 315
  141.600 64356.5 42
  142.000 1074258.5 697
  165.900 14851.5 10
//