MassBank Record: MSBNK-Keio_Univ-KO000492
ACCESSION: MSBNK-Keio_Univ-KO000492
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 175
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-06di-9400000000-d5093b67a7ae4861da94
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
41.300 143564.5 124
55.000 267327.0 232
56.000 574258.0 497
56.900 207921.0 180
58.200 198020.0 172
59.200 123762.5 107
70.800 89109.0 77
71.900 297030.0 257
74.100 876238.5 759
85.100 103960.5 90
96.700 9901.0 9
99.000 272277.5 236
99.900 623763.0 540
113.500 49505.0 43
115.300 480198.5 416
116.000 237624.0 206
118.200 1153466.5 999
131.200 24752.5 21
131.500 19802.0 17
142.000 19802.0 17
143.100 49505.0 43
174.600 14851.5 13
//
system version 2.2.6-SNAPSHOT