ACCESSION: MSBNK-Keio_Univ-KO002491
RECORD_TITLE: Bekanamycin; LC-ESI-QQ; MS2; CE:40 V; [M+2H]++
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$FOCUSED_ION: PRECURSOR_M/Z 242.5
MS$FOCUSED_ION: PRECURSOR_TYPE [M+2H]++

PK$SPLASH: splash10-00lr-9300000000-fc9394c7ad835b8eaf3b
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  41.000 54455.5 18
  43.000 44554.5 14
  44.000 178218.0 58
  44.900 69307.0 22
  53.200 118812.0 38
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  57.900 138614.0 45
  60.200 742575.0 241
  61.200 99010.0 32
  64.900 24752.5 8
  67.200 44554.5 14
  68.200 1856437.5 601
  69.000 1128714.0 366
  70.200 574258.0 186
  71.100 316832.0 103
  72.100 856436.5 277
  72.900 262376.5 85
  74.200 44554.5 14
  77.900 108911.0 35
  79.300 54455.5 18
  80.000 2871290.0 930
  80.900 207921.0 67
  82.200 415842.0 135
  83.200 737624.5 239
  83.900 3084161.5 999
  85.100 1039605.0 337
  86.100 1183169.5 383
  88.100 118812.0 38
  92.100 128713.0 42
  93.800 29703.0 10
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  97.000 1019803.0 330
  98.000 970298.0 314
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  112.000 34653.5 11
  112.600 34653.5 11
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//