ACCESSION: MSBNK-Keio_Univ-KO002486
RECORD_TITLE: Bekanamycin; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID B028

CH$NAME: Bekanamycin
CH$NAME: Kanamycin B
CH$NAME: Nebramycin factor 5
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₃₇N₅O₁₀
CH$EXACT_MASS: 483.25404
CH$SMILES: NCC(O1)C(O)C(O)C(N)C1OC(C(N)3)C(O)C(C(N)C3)OC([H])(O2)C(O)C(N)C(O)C(CO)2
CH$IUPAC: InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1
CH$LINK: CAS 4696-76-8
CH$LINK: CHEBI 28098
CH$LINK: KEGG C00825
CH$LINK: NIKKAJI J8.763G
CH$LINK: PUBCHEM SID:4083
CH$LINK: INCHIKEY SKKLOUVUUNMCJE-FQSMHNGLSA-N
CH$LINK: COMPTOX DTXSID8023185

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 484
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0910000000-2bfce88a77fa8a877cc6
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  70.100 14851.5 2
  71.800 24752.5 4
  72.700 29703.0 4
  73.800 14851.5 2
  80.300 163366.5 23
  84.200 133663.5 19
  86.200 59406.0 8
  87.800 34653.5 5
  96.000 54455.5 8
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  98.000 153465.5 22
  100.200 24752.5 4
  102.100 198020.0 28
  102.400 54455.5 8
  108.000 74257.5 11
  114.100 836634.5 120
  115.200 9901.0 1
  120.300 64356.5 9
  125.200 64356.5 9
  126.300 74257.5 11
  130.200 14851.5 2
  132.200 59406.0 8
  133.200 14851.5 2
  143.100 316832.0 45
  144.100 163366.5 23
  145.300 158416.0 23
  161.200 1381189.5 197
  162.400 613862.0 88
  163.300 6990106.0 999
  169.000 19802.0 3
  174.000 212871.5 30
  175.300 207921.0 30
  176.100 94059.5 13
  185.500 34653.5 5
  186.300 19802.0 3
  187.300 663367.0 95
  203.100 99010.0 14
  205.200 1950497.0 279
  215.900 29703.0 4
  217.500 19802.0 3
  233.200 19802.0 3
  270.100 44554.5 6
  324.800 84158.5 12
  330.300 14851.5 2
  351.600 54455.5 8
//