MassBank Record: MSBNK-Keio_Univ-KO002594
ACCESSION: MSBNK-Keio_Univ-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
//
system version 2.2.6-SNAPSHOT