ACCESSION: MSBNK-Keio_Univ-KO002488
RECORD_TITLE: Bekanamycin; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-01vo-1956000000-a22b5ff6e141077fa493
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  72.000 64356.5 3
  73.100 292079.5 14
  80.000 2306933.0 114
  81.100 54455.5 3
  81.900 163366.5 8
  84.000 910892.0 45
  85.400 242574.5 12
  86.300 227723.0 11
  89.800 34653.5 2
  95.800 267327.0 13
  96.800 202970.5 10
  98.000 2242576.5 111
  98.900 84158.5 4
  101.800 59406.0 3
  103.200 945545.5 47
  108.200 153465.5 8
  108.900 386139.0 19
  114.000 5717827.5 282
  115.300 94059.5 5
  119.900 871288.0 43
  125.000 440594.5 22
  126.200 564357.0 28
  127.100 138614.0 7
  143.100 4574262.0 226
  144.200 2247527.0 111
  145.100 128713.0 6
  152.900 29703.0 1
  161.100 7831691.0 386
  162.000 7054462.5 348
  163.300 4455450.0 220
  164.100 84158.5 4
  187.000 79208.0 4
  194.500 19802.0 1
  202.000 24752.5 1
  202.800 24752.5 1
  205.300 2153467.5 106
  207.500 39604.0 2
  210.000 19802.0 1
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  234.000 198020.0 10
  242.800 20252495.5 999
  251.500 19802.0 1
  288.600 49505.0 2
  306.600 49505.0 2
  323.500 6772284.0 334
  324.800 18262394.5 901
  325.600 519802.5 26
  347.400 69307.0 3
  347.800 29703.0 1
  349.300 9901.0 1
  365.200 420792.5 21
//