ACCESSION: MSBNK-Keio_Univ-KO002487
RECORD_TITLE: Bekanamycin; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-03di-1900000000-e0936213e80cadb4a5b4
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  56.300 24752.5 9
  68.000 49505.0 18
  71.700 54455.5 20
  80.100 153465.5 55
  82.700 39604.0 14
  83.300 34653.5 13
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  88.400 34653.5 13
  90.400 24752.5 9
  96.300 89109.0 32
  97.200 79208.0 29
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  100.000 29703.0 11
  102.000 391089.5 141
  103.000 24752.5 9
  106.800 34653.5 13
  107.900 54455.5 20
  110.300 69307.0 25
  114.000 559406.5 202
  120.000 19802.0 7
  124.700 34653.5 13
  125.900 108911.0 39
  126.700 39604.0 14
  128.100 29703.0 11
  131.800 39604.0 14
  143.100 173267.5 63
  144.100 118812.0 43
  145.100 237624.0 86
  161.200 336634.0 122
  162.000 113861.5 41
  163.300 2767329.5 999
  169.300 49505.0 18
  173.400 54455.5 20
  174.300 158416.0 57
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  176.100 59406.0 21
  187.100 257426.0 93
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  218.600 24752.5 9
//