MassBank Record: SMI00013



 Kanamycin A; LC-ESI-QTOF; MS2; CE:30 eV; 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SMI00013
RECORD_TITLE: Kanamycin A; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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$SPLASH: splash10-03di-0900000000-bf025fb5432b884933e0 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 97.025804 1288 99 99.043454 528 41 102.052812 3331 256 109.071788 508 39 110.061213 1880 144 114.056032 592 45 115.039144 3330 256 126.054761 1095 84 128.069453 1383 106 144.066077 3299 253 145.096530 4247 326 146.081469 1269 97 162.075928 2899 223 163.107333 13014 999 187.106587 1791 137 205.119978 1357 104 //

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