ACCESSION: MSBNK-Keio_Univ-KO002775
RECORD_TITLE: Dihydrostreptomycin; 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 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 50 V

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

PK$SPLASH: splash10-0fgx-9010000000-0d0be639d3cdcb114f75
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  43.900 24752.5 357
  54.800 14851.5 214
  57.400 39604.0 571
  64.700 9901.0 143
  67.300 14851.5 214
  70.900 24752.5 357
  73.900 69307.0 999
  76.800 64356.5 928
  80.900 24752.5 357
  84.900 59406.0 856
  86.300 64356.5 928
  93.200 34653.5 500
  94.500 29703.0 428
  97.700 34653.5 500
  99.100 19802.0 285
  204.500 69307.0 999
//