ACCESSION: MSBNK-Keio_Univ-KO002489
RECORD_TITLE: Bekanamycin; LC-ESI-QQ; MS2; CE:20 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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 242.5
MS$FOCUSED_ION: PRECURSOR_TYPE [M+2H]++

PK$SPLASH: splash10-03di-3900000000-e2d4e655f2bce7bb288d
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  44.200 24752.5 1
  55.800 64356.5 4
  60.100 198020.0 12
  68.000 351485.5 21
  69.100 242574.5 14
  70.200 193069.5 11
  70.900 84158.5 5
  71.900 589109.5 35
  73.200 445545.0 26
  73.700 29703.0 2
  80.000 3905944.5 232
  81.300 148515.0 9
  81.900 306931.0 18
  83.000 272277.5 16
  84.100 3376241.0 201
  84.900 529703.5 32
  86.100 1014852.5 60
  88.000 99010.0 6
  90.000 54455.5 3
  96.000 1500001.5 89
  96.900 960397.0 57
  97.900 3034656.5 180
  98.900 183168.5 11
  100.100 84158.5 5
  100.700 89109.0 5
  102.000 638614.5 38
  103.100 341584.5 20
  106.900 49505.0 3
  108.000 400990.5 24
  109.000 574258.0 34
  114.200 9856445.5 586
  115.300 321782.5 19
  116.200 44554.5 3
  120.000 440594.5 26
  125.100 351485.5 21
  125.900 722773.0 43
  127.000 242574.5 14
  132.000 94059.5 6
  142.900 1608912.5 96
  144.100 1836635.5 109
  145.000 559406.5 33
  146.200 118812.0 7
  149.500 14851.5 1
  151.300 34653.5 2
  152.400 19802.0 1
  161.100 4920797.0 293
  162.300 2742577.0 163
  163.300 16797046.5 999
  164.200 267327.0 16
  169.300 118812.0 7
  187.200 1034654.5 62
  205.500 4460400.5 265
  206.100 133663.5 8
  323.500 207921.0 12
  324.500 693070.0 41
  325.700 29703.0 2
//