ACCESSION: MSBNK-Keio_Univ-KO002773
RECORD_TITLE: Dihydrostreptomycin; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-01w1-9570000000-da64f1603c2c8b791414
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  57.900 14851.5 35
  68.800 29703.0 71
  70.300 39604.0 94
  71.200 24752.5 59
  73.800 103960.5 247
  81.400 34653.5 82
  83.300 34653.5 82
  85.400 84158.5 200
  86.000 292079.5 693
  89.000 59406.0 141
  91.900 44554.5 106
  93.400 29703.0 71
  95.300 39604.0 94
  97.900 99010.0 235
  100.400 24752.5 59
  106.900 128713.0 306
  109.300 24752.5 59
  110.300 44554.5 106
  111.500 34653.5 82
  113.900 19802.0 47
  116.200 14851.5 35
  140.300 29703.0 71
  150.400 24752.5 59
  157.800 34653.5 82
  163.100 44554.5 106
  164.100 29703.0 71
  176.500 103960.5 247
  203.500 24752.5 59
  221.400 138614.0 329
  246.700 227723.0 541
  263.400 420792.5 999
//