ACCESSION: MSBNK-Keio_Univ-KO008927
RECORD_TITLE: Dihydrostreptomycin; LC-ESI-IT; MS3; m/z: 584/263; [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 0.90/0.70

MS$FOCUSED_ION: PRECURSOR_M/Z 584/263
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0002-0290000000-fbbb790094cc0245c789
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  81.2 2.67 4
  86.1 4.33 7
  98.1 5.92 9
  109.1 23.74 38
  109.9 15.33 24
  126.1 9.92 16
  127.0 5.00 8
  140.1 3.83 6
  144.0 12.92 20
  149.1 5.75 9
  150.0 2.00 3
  161.1 18.07 29
  167.0 2.58 4
  168.1 5.92 9
  174.1 4.34 7
  175.0 1.83 3
  179.1 13.99 22
  185.0 11.00 17
  186.1 121.90 193
  192.0 3.42 5
  203.1 79.16 125
  204.0 27.16 43
  210.0 3.83 6
  220.3 3.92 6
  221.1 298.02 471
  229.1 10.00 16
  246.1 632.15 999
  262.4 1.50 2
  263.1 40.83 65
  591.7 18.08 29
  593.6 25.00 40
  610.0 8.67 14
//