ACCESSION: MSBNK-Keio_Univ-KO002490
RECORD_TITLE: Bekanamycin; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-03e9-7900000000-b1062a243a4a4c599e04
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  30.700 29703.0 4
  43.900 84158.5 10
  44.800 44554.5 5
  55.300 128713.0 15
  55.900 430693.5 51
  58.300 99010.0 12
  60.100 658416.5 78
  67.200 34653.5 4
  68.000 1138615.0 135
  69.000 747525.5 89
  69.800 544555.0 65
  71.200 306931.0 36
  71.800 1247526.0 148
  73.100 371287.5 44
  73.800 34653.5 4
  77.800 74257.5 9
  80.200 3757429.5 446
  81.100 163366.5 19
  82.100 544555.0 65
  83.100 524753.0 62
  84.200 3811885.0 453
  85.100 762377.0 91
  86.200 1306932.0 155
  88.000 143564.5 17
  89.900 74257.5 9
  91.900 64356.5 8
  95.100 49505.0 6
  96.100 2009903.0 239
  97.000 1594061.0 189
  97.900 1881190.0 223
  98.900 103960.5 12
  100.200 133663.5 16
  102.100 2876240.5 342
  103.000 183168.5 22
  106.400 39604.0 5
  107.300 99010.0 12
  108.000 633664.0 75
  108.900 381188.5 45
  110.400 519802.5 62
  111.100 49505.0 6
  114.200 8410899.5 999
  114.700 282178.5 34
  116.100 34653.5 4
  119.900 108911.0 13
  123.900 49505.0 6
  125.000 252475.5 30
  126.200 509901.5 61
  127.200 178218.0 21
  128.000 207921.0 25
  132.000 69307.0 8
  138.900 9901.0 1
  142.300 34653.5 4
  143.200 445545.0 53
  144.300 480198.5 57
  145.300 1074258.5 128
  146.100 272277.5 32
  150.500 24752.5 3
  152.400 44554.5 5
  161.300 965347.5 115
  162.300 420792.5 50
  163.100 5995055.5 712
  164.300 59406.0 7
  169.100 163366.5 19
  170.300 44554.5 5
  173.300 99010.0 12
  174.900 19802.0 2
  187.200 628713.5 75
  188.100 49505.0 6
  205.300 613862.0 73
//