ACCESSION: MSBNK-Keio_Univ-KO003654
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: 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 30 V

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

PK$SPLASH: splash10-0006-3900000000-8fc2ffbbde425670cb45
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  59.200 19802.0 6
  60.000 361386.5 113
  61.800 69307.0 22
  70.000 727723.5 227
  72.000 242574.5 76
  80.800 79208.0 25
  82.400 24752.5 8
  83.500 29703.0 9
  86.000 29703.0 9
  87.000 297030.0 93
  88.200 59406.0 19
  93.700 49505.0 15
  96.300 39604.0 12
  96.800 173267.5 54
  98.100 831684.0 259
  98.900 84158.5 26
  99.500 39604.0 12
  100.700 79208.0 25
  104.800 252475.5 79
  111.100 69307.0 22
  111.900 153465.5 48
  113.100 133663.5 42
  114.000 440594.5 137
  115.400 29703.0 9
  116.100 247525.0 77
  119.800 34653.5 11
  125.900 14851.5 5
  130.300 1435645.0 448
  138.100 59406.0 19
  141.300 237624.0 74
  142.200 3202973.5 999
  144.000 99010.0 31
  152.800 14851.5 5
  157.200 54455.5 17
  158.100 158416.0 49
  174.900 391089.5 122
  181.300 24752.5 8
  188.100 153465.5 48
  198.500 14851.5 5
  209.000 89109.0 28
  211.500 29703.0 9
  229.800 44554.5 14
  247.600 113861.5 36
//