MassBank Record: MSBNK-Keio_Univ-KO000493
ACCESSION: MSBNK-Keio_Univ-KO000493
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 175
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-9100000000-c152969360d44d895d0f
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
41.000 252475.5 728
43.100 19802.0 57
44.900 29703.0 86
55.400 193069.5 557
56.500 346535.0 999
57.100 99010.0 285
58.200 99010.0 285
59.000 89109.0 257
71.900 143564.5 414
74.100 133663.5 385
99.100 99010.0 285
99.400 29703.0 86
100.600 79208.0 228
115.900 34653.5 100
118.000 84158.5 243
//
system version 2.2.6-SNAPSHOT