MassBank Record: SMI00012

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Kanamycin A; LC-ESI-QTOF; MS2; CE:20 eV;

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

ACCESSION: SMI00012
RECORD_TITLE: Kanamycin A; LC-ESI-QTOF; MS2; CE:20 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: CASMI2012 LC Challenge 1
COMMENT: http://casmi-contest.org/challenges-cat1-2.shtml

CH$NAME: Kanamycin A
CH$COMPOUND_CLASS: N/A; Unknown for CASMI
CH$FORMULA: C18H36N4O11
CH$EXACT_MASS: 484.23799999999999954525264911353588104248046875
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$LINK: CHEMSPIDER 5810
CH$LINK: COMPTOX DTXSID3023184
CH$LINK: INCHIKEY SBUJHOSQTJFQJX-NOAMYHISSA-N
CH$LINK: PUBCHEM CID:6032

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
//