MassBank Record: MSBNK-Keio_Univ-KO002769
ACCESSION: MSBNK-Keio_Univ-KO002769
RECORD_TITLE: Dihydrostreptomycin; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
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$FOCUSED_ION: PRECURSOR_M/Z 584
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-1290020000-c272561234831b3053da
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
90.100 128713.0 228
106.800 34653.5 61
118.000 74257.5 131
127.300 24752.5 44
150.100 34653.5 61
156.900 9901.0 18
162.300 49505.0 88
163.200 29703.0 53
176.600 34653.5 61
212.300 9901.0 18
218.100 64356.5 114
221.500 39604.0 70
225.900 14851.5 26
246.700 178218.0 315
263.600 564357.0 999
265.600 49505.0 88
278.200 14851.5 26
305.100 34653.5 61
322.000 14851.5 26
392.600 29703.0 53
584.600 207921.0 368
//