MassBank Record: MSBNK-Keio_Univ-KO002592
ACCESSION: MSBNK-Keio_Univ-KO002592
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 177
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004i-0900000000-ba76dc7ddbe1f642142a
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
55.300 19802.0 1
59.300 14851.5 1
62.700 39604.0 1
70.900 44554.5 1
72.200 59406.0 1
73.000 49505.0 1
73.300 34653.5 1
76.100 846535.5 10
80.800 89109.0 1
83.200 39604.0 1
87.300 29703.0 1
91.500 24752.5 1
99.000 34653.5 1
100.000 34653.5 1
101.700 69307.0 1
102.300 89109.0 1
105.000 277228.0 3
113.200 44554.5 1
114.200 183168.5 2
116.800 94059.5 1
118.000 648515.5 8
118.500 49505.0 1
120.100 64356.5 1
127.200 133663.5 2
131.100 396040.0 5
135.300 44554.5 1
145.100 74257.5 1
159.100 1262377.5 16
160.100 6316838.0 78
177.300 81247606.0 999
195.700 19802.0 1
//