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MassBank Record: KO002595

Canavanine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO002595
RECORD_TITLE: Canavanine; 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 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 40 V

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

PK$SPLASH: splash10-05di-9000000000-444161e8e39f43477d96
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  43.100 193069.5 35
  44.100 133663.5 24
  56.200 2316834.0 422
  57.300 24752.5 5
  57.900 1603962.0 292
  59.200 529703.5 96
  68.100 34653.5 6
  69.600 19802.0 4
  71.900 3445548.0 627
  74.000 1797031.5 327
  75.100 54455.5 10
  76.200 5490104.5 999
  84.200 188119.0 34
  84.900 59406.0 11
  88.200 14851.5 3
  88.900 14851.5 3
  90.800 19802.0 4
  101.900 178218.0 32
  113.900 14851.5 3
  135.800 24752.5 5
//

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