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MassBank Record: KO002769

Dihydrostreptomycin; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO002769
RECORD_TITLE: Dihydrostreptomycin; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
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 D108

CH$NAME: Dihydrostreptomycine
CH$NAME: Dihydrostreptomycin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H41N7O12
CH$EXACT_MASS: 583.28132
CH$SMILES: NC(=N)NC(C(O)1)C(O)C(NC(N)=N)C(OC(O2)C(OC(O3)C(NC)C(O)C(O)C(CO)3)C(O)(CO)C(C)2)C(O)1
CH$IUPAC: InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1
CH$LINK: CAS 128-46-1
CH$LINK: KEGG C01023
CH$LINK: NIKKAJI J10.276H
CH$LINK: PUBCHEM SID:4268
CH$LINK: INCHIKEY ASXBYYWOLISCLQ-HZYVHMACSA-N
CH$LINK: COMPTOX DTXSID0022937

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$FOCUSED_ION: PRECURSOR_M/Z 584
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-1290020000-c272561234831b3053da
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  90.100 128713.0 228
  106.800 34653.5 61
  118.000 74257.5 131
  127.300 24752.5 44
  150.100 34653.5 61
  156.900 9901.0 18
  162.300 49505.0 88
  163.200 29703.0 53
  176.600 34653.5 61
  212.300 9901.0 18
  218.100 64356.5 114
  221.500 39604.0 70
  225.900 14851.5 26
  246.700 178218.0 315
  263.600 564357.0 999
  265.600 49505.0 88
  278.200 14851.5 26
  305.100 34653.5 61
  322.000 14851.5 26
  392.600 29703.0 53
  584.600 207921.0 368
//

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