ACCESSION: MSBNK-Keio_Univ-KO002592
RECORD_TITLE: Canavanine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-004i-0900000000-ba76dc7ddbe1f642142a
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  55.300 19802.0 1
  59.300 14851.5 1
  62.700 39604.0 1
  70.900 44554.5 1
  72.200 59406.0 1
  73.000 49505.0 1
  73.300 34653.5 1
  76.100 846535.5 10
  80.800 89109.0 1
  83.200 39604.0 1
  87.300 29703.0 1
  91.500 24752.5 1
  99.000 34653.5 1
  100.000 34653.5 1
  101.700 69307.0 1
  102.300 89109.0 1
  105.000 277228.0 3
  113.200 44554.5 1
  114.200 183168.5 2
  116.800 94059.5 1
  118.000 648515.5 8
  118.500 49505.0 1
  120.100 64356.5 1
  127.200 133663.5 2
  131.100 396040.0 5
  135.300 44554.5 1
  145.100 74257.5 1
  159.100 1262377.5 16
  160.100 6316838.0 78
  177.300 81247606.0 999
  195.700 19802.0 1
//