MassBank Record: MSBNK-CASMI_2012-SMI00013
ACCESSION: MSBNK-CASMI_2012-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
//