MassBank Record: MSBNK-CASMI_2012-SMI00012
ACCESSION: MSBNK-CASMI_2012-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: 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
//