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MassBank Record: KO000493

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: KO000493
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

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

PK$SPLASH: splash10-0a4i-9100000000-c152969360d44d895d0f
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  41.000 252475.5 728
  43.100 19802.0 57
  44.900 29703.0 86
  55.400 193069.5 557
  56.500 346535.0 999
  57.100 99010.0 285
  58.200 99010.0 285
  59.000 89109.0 257
  71.900 143564.5 414
  74.100 133663.5 385
  99.100 99010.0 285
  99.400 29703.0 86
  100.600 79208.0 228
  115.900 34653.5 100
  118.000 84158.5 243
//

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