ACCESSION: MSBNK-Keio_Univ-KO000490
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

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

PK$SPLASH: splash10-004i-0900000000-1bb8236fdf1b58516604
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  45.200 44554.5 2
  58.800 94059.5 4
  72.000 24752.5 1
  74.300 1059407.0 47
  92.800 148515.0 7
  98.800 287129.0 13
  100.200 84158.5 4
  115.100 2801983.0 125
  116.300 79208.0 4
  117.900 4430697.5 198
  128.800 89109.0 4
  130.400 74257.5 3
  132.900 163366.5 7
  156.800 29703.0 1
  157.300 34653.5 2
  175.000 22371309.5 999
//