ACCESSION: MSBNK-Keio_Univ-KO000491
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 175
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-01b9-4900000000-6273e4c764e53645e523
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  55.300 94059.5 14
  56.300 341584.5 52
  56.900 113861.5 17
  57.900 326733.0 50
  59.200 118812.0 18
  72.100 138614.0 21
  74.000 3346538.0 507
  85.500 103960.5 16
  86.900 29703.0 5
  93.000 108911.0 17
  99.100 678218.5 103
  100.000 846535.5 128
  110.700 54455.5 8
  112.900 143564.5 22
  114.900 1856437.5 281
  116.300 89109.0 14
  118.100 6594066.0 999
  118.600 524753.0 80
  128.800 89109.0 14
  131.200 118812.0 18
  133.100 386139.0 59
  142.400 19802.0 3
  143.400 24752.5 4
  156.900 64356.5 10
  160.100 64356.5 10
  175.500 945545.5 143
//