MassBank Record: MSBNK-Keio_Univ-KO002595
ACCESSION: MSBNK-Keio_Univ-KO002595
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 177
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-05di-9000000000-444161e8e39f43477d96
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
43.100 193069.5 35
44.100 133663.5 24
56.200 2316834.0 422
57.300 24752.5 5
57.900 1603962.0 292
59.200 529703.5 96
68.100 34653.5 6
69.600 19802.0 4
71.900 3445548.0 627
74.000 1797031.5 327
75.100 54455.5 10
76.200 5490104.5 999
84.200 188119.0 34
84.900 59406.0 11
88.200 14851.5 3
88.900 14851.5 3
90.800 19802.0 4
101.900 178218.0 32
113.900 14851.5 3
135.800 24752.5 5
//
system version 2.2.6-SNAPSHOT