MassBank Record: SMI00013

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Kanamycin A; LC-ESI-QTOF; MS2; CE:30 eV;

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: SMI00013
RECORD_TITLE: Kanamycin A; LC-ESI-QTOF; MS2; CE:30 eV;
DATE: 2012.08.31 (Created 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
//