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MassBank Record: KO002594

Canavanine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

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

ACCESSION: KO002594
RECORD_TITLE: Canavanine; 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 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 30 V

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

PK$SPLASH: splash10-00b9-9100000000-e6d11248bff03dbe3f4e
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  44.200 103960.5 7
  56.300 1712873.0 116
  58.200 1178219.0 79
  59.300 222772.5 15
  60.300 59406.0 4
  71.500 252475.5 17
  71.900 5905946.5 398
  74.000 4321786.5 291
  76.000 14811896.0 999
  84.400 698020.5 47
  85.000 133663.5 9
  87.900 39604.0 3
  89.000 138614.0 9
  90.300 24752.5 2
  90.600 9901.0 1
  100.200 34653.5 2
  101.900 2118814.0 143
  113.800 39604.0 3
  114.400 79208.0 5
  116.100 34653.5 2
  116.300 19802.0 1
  118.200 1594061.0 108
  120.300 292079.5 20
  132.300 19802.0 1
  160.300 118812.0 8
  177.300 19802.0 1
//

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