ACCESSION: MSBNK-Keio_Univ-KO002774
RECORD_TITLE: Dihydrostreptomycin; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0fki-9340000000-915a5b4c2e2c08346763
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  44.400 19802.0 111
  57.200 19802.0 111
  69.300 34653.5 194
  69.800 69307.0 389
  71.200 49505.0 278
  73.700 94059.5 527
  81.000 34653.5 194
  85.100 84158.5 472
  86.000 163366.5 916
  92.000 64356.5 361
  94.400 39604.0 222
  95.200 34653.5 194
  97.200 19802.0 111
  97.800 49505.0 278
  100.200 44554.5 250
  106.800 94059.5 527
  107.800 19802.0 111
  109.200 39604.0 222
  110.000 34653.5 194
  122.000 24752.5 139
  123.100 24752.5 139
  144.100 24752.5 139
  162.900 14851.5 83
  204.100 178218.0 999
  221.300 108911.0 611
  246.500 108911.0 611
//