MassBank Record: SMI00011



 Kanamycin A; LC-ESI-QTOF; MS2; CE:10 eV; 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SMI00011
RECORD_TITLE: Kanamycin A; LC-ESI-QTOF; MS2; CE:10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$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$SPLASH: splash10-0229-0829000000-78bb959489d1e9f9158e PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 115.039358 3906 48 126.054771 1576 20 127.040288 1024 13 144.065103 17763 220 145.066736 1647 20 162.076100 32415 401 163.106634 32038 397 164.109231 2542 31 205.119124 11340 140 206.121712 1097 14 243.127800 11632 144 243.629221 2632 33 288.154897 700 9 306.163434 621 8 324.177677 80674 999 325.180693 12380 153 326.182655 2247 28 348.178211 798 10 366.185665 1063 13 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)