MassBank Record: KO002773

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Dihydrostreptomycin; LC-ESI-QQ; MS2; CE:30 V; [M+2H]++

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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$LINK: COMPTOX DTXSID0022937
CH$LINK: INCHIKEY ASXBYYWOLISCLQ-HZYVHMACSA-N
CH$LINK: KEGG C01023
CH$LINK: NIKKAJI J10.276H
CH$LINK: PUBCHEM SID:4268

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.
  57.9 14851.5 35.0
  68.8 29703.0 71.0
  70.3 39604.0 94.0
  71.2 24752.5 59.0
  73.8 103960.0 247.0
  81.4 34653.5 82.0
  83.3 34653.5 82.0
  85.4 84158.5 200.0
  86.0 292080.0 693.0
  89.0 59406.0 141.0
  91.9 44554.5 106.0
  93.4 29703.0 71.0
  95.3 39604.0 94.0
  97.9 99010.0 235.0
  100.4 24752.5 59.0
  106.9 128713.0 306.0
  109.3 24752.5 59.0
  110.3 44554.5 106.0
  111.5 34653.5 82.0
  113.9 19802.0 47.0
  116.2 14851.5 35.0
  140.3 29703.0 71.0
  150.4 24752.5 59.0
  157.8 34653.5 82.0
  163.1 44554.5 106.0
  164.1 29703.0 71.0
  176.5 103960.0 247.0
  203.5 24752.5 59.0
  221.4 138614.0 329.0
  246.7 227723.0 541.0
  263.4 420792.0 999.0
//