ACCESSION: MSBNK-Keio_Univ-KO002492
RECORD_TITLE: Bekanamycin; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-00lr-9000000000-4692ec8227b9c4642f51
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  29.900 29703.0 19
  41.900 39604.0 25
  43.100 39604.0 25
  44.100 79208.0 50
  45.200 123762.5 78
  46.700 24752.5 16
  52.900 103960.5 65
  55.200 282178.5 177
  56.300 618812.5 388
  57.000 158416.0 99
  58.300 74257.5 47
  60.200 529703.5 332
  60.800 24752.5 16
  67.000 99010.0 62
  68.000 1579209.5 990
  69.000 945545.5 593
  69.900 321782.5 202
  71.000 148515.0 93
  72.000 564357.0 354
  73.100 59406.0 37
  77.800 84158.5 53
  79.000 64356.5 40
  80.000 1594061.0 999
  81.300 138614.0 87
  82.100 396040.0 248
  83.200 262376.5 164
  84.000 1064357.5 667
  85.000 440594.5 276
  86.400 316832.0 199
  92.000 138614.0 87
  96.000 643565.0 403
  97.000 371287.5 233
  97.800 252475.5 158
  99.900 29703.0 19
  102.300 247525.0 155
  106.300 24752.5 16
  108.200 79208.0 50
  109.000 49505.0 31
  110.400 138614.0 87
  114.200 495050.0 310
  127.900 24752.5 16
  142.200 14851.5 9
//