ACCESSION: MSBNK-Keio_Univ-KO002772
RECORD_TITLE: Dihydrostreptomycin; 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 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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 292.5
MS$FOCUSED_ION: PRECURSOR_TYPE [M+2H]++

PK$SPLASH: splash10-0bvi-3940300000-adca1fa480c33dd8c023
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  74.000 89109.0 132
  77.800 74257.5 110
  85.400 64356.5 95
  86.100 128713.0 191
  89.000 44554.5 66
  92.700 44554.5 66
  93.900 29703.0 44
  98.300 49505.0 73
  99.200 24752.5 37
  104.100 14851.5 22
  106.700 178218.0 264
  109.900 59406.0 88
  112.000 29703.0 44
  118.200 34653.5 51
  128.500 24752.5 37
  130.100 39604.0 59
  134.900 19802.0 29
  140.200 34653.5 51
  147.100 29703.0 44
  148.800 34653.5 51
  156.400 29703.0 44
  158.100 108911.0 162
  163.100 103960.5 154
  164.100 44554.5 66
  171.200 24752.5 37
  173.600 19802.0 29
  176.200 673268.0 999
  185.000 14851.5 22
  218.000 29703.0 44
  221.200 24752.5 37
  221.400 14851.5 22
  226.000 34653.5 51
  246.300 44554.5 66
  257.300 54455.5 81
  263.200 470297.5 698
  275.500 103960.5 154
  409.700 584159.0 867
//