ACCESSION: MSBNK-Keio_Univ-KO002593
RECORD_TITLE: Canavanine; 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 C094

CH$NAME: Canavanine
CH$NAME: L-Canavanine
CH$NAME: 2-Amino-4-(guanidinooxy)butyric acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₁₂N₄O₃
CH$EXACT_MASS: 176.09094
CH$SMILES: NC(=N)NOCCC(N)C(O)=O
CH$IUPAC: InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1
CH$LINK: CAS 543-38-4
CH$LINK: KEGG C00308
CH$LINK: NIKKAJI J9.236C
CH$LINK: PUBCHEM SID:3602
CH$LINK: INCHIKEY FSBIGDSBMBYOPN-VKHMYHEASA-N
CH$LINK: COMPTOX DTXSID5045041

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$FOCUSED_ION: PRECURSOR_M/Z 177
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-7900000000-e4399ab6ff268986734e
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  55.400 29703.0 2
  55.900 168317.0 9
  58.200 153465.5 8
  60.100 59406.0 3
  60.900 14851.5 1
  62.900 29703.0 2
  71.800 2881191.0 150
  74.100 1801982.0 94
  76.000 19188138.0 999
  81.000 79208.0 4
  83.300 24752.5 1
  84.200 287129.0 15
  86.300 29703.0 2
  88.100 113861.5 6
  89.000 153465.5 8
  95.700 19802.0 1
  98.800 29703.0 2
  101.800 3673271.0 191
  104.700 94059.5 5
  113.100 34653.5 2
  114.200 816832.5 43
  116.200 123762.5 6
  117.000 257426.0 13
  118.000 10579218.5 551
  120.200 1257427.0 65
  130.800 504951.0 26
  134.900 420792.5 22
  141.500 24752.5 1
  142.300 69307.0 4
  149.400 39604.0 2
  159.100 495050.0 26
  160.100 7118819.0 371
  177.300 4014855.5 209
//