ACCESSION: MSBNK-Keio_Univ-KO008926
RECORD_TITLE: Dihydrostreptomycin; LC-ESI-IT; MS3; m/z: 584/542; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID D108
COMMENT: [MS2] KO008925

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$LINK: PUBCHEM 4268
CH$LINK: INCHIKEY ASXBYYWOLISCLQ-HZYVHMACSA-N
CH$LINK: COMPTOX DTXSID0022937

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.65/0.70

MS$FOCUSED_ION: PRECURSOR_M/Z 584/542
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0fkc-0091020000-dec0751730376f56840a
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  176.0 4.66 27
  179.0 1.08 6
  188.2 9.73 57
  200.1 13.56 79
  204.1 95.47 556
  218.1 18.46 108
  221.1 171.43 999
  259.0 1.33 8
  260.2 2.41 14
  286.2 7.34 43
  304.2 14.65 85
  322.3 12.17 71
  329.4 2.41 14
  350.4 7.15 42
  367.2 6.91 40
  540.8 2.50 15
  542.0 85.90 501
//