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
//