MassBank Record: SMI00012



 Kanamycin A; LC-ESI-QTOF; MS2; CE:20 eV; 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SMI00012
RECORD_TITLE: Kanamycin A; LC-ESI-QTOF; MS2; CE:20 eV;
DATE: 2012.08.31 (2012.08.31)
AUTHORS: , S. Neumann: IPB-Halle, Germany & E. Schymanski: Eawag, Switzerland
LICENSE: CC BY
COPYRIGHT: CASMI2012
PUBLICATION: Schymanski, E.; Neumann, S. The Critical Assessment of Small Molecule Identification (CASMI): Challenges and Solutions. Metabolites 2013, 3 (3), 517–38. DOI:10.3390/metabo3030517
COMMENT: http://casmi-contest.org/challenges-cat1-2.shtml
COMMENT: CASMI2012 LC Challenge 1

CH$NAME: Kanamycin A CH$COMPOUND_CLASS: N/A; Unknown for CASMI CH$FORMULA: C18H36N4O11 CH$EXACT_MASS: 484.238 CH$SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N CH$IUPAC: InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 CH$LINK: PUBCHEM CID:6032 CH$LINK: CHEMSPIDER 5810 CH$LINK: INCHIKEY SBUJHOSQTJFQJX-NOAMYHISSA-N CH$LINK: COMPTOX DTXSID3023184
AC$INSTRUMENT: Bruker micrOTOF-Q AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: RESOLUTION 12000 AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity AC$CHROMATOGRAPHY: FLOW_GRADIENT water/acetonitrile AC$CHROMATOGRAPHY: RETENTION_TIME 22 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 485.245 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-0910000000-320fee58379d18150c61 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 97.026459 1209 30 102.053661 2248 55 114.055068 920 22 115.039348 5426 132 120.065158 849 21 126.055163 2063 50 144.065170 10584 258 145.094088 3188 78 146.081499 1044 25 162.075920 12876 314 163.107469 40929 999 187.107758 3307 81 205.118756 10482 256 206.121227 1146 28 241.118166 515 13 288.156619 711 17 324.177987 1277 31 //

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