MassBank Record: MSBNK-Keio_Univ-KO003998
ACCESSION: MSBNK-Keio_Univ-KO003998
RECORD_TITLE: Streptomycin; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.10.22)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID S031
CH$NAME: Streptomycin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H39N7O12
CH$EXACT_MASS: 581.26567
CH$SMILES: NC(=N)NC(C(O)1)C(O)C(NC(N)=N)C(OC(O2)C(OC(O3)C(NC)C(O)C(O)C(CO)3)C(O)(C=O)C(C)2)C(O)1
CH$IUPAC: InChI=1S/C21H39N7O12/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/h4-18,26,29,31-36H,3H2,1-2H3,(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$LINK: CAS
57-92-1
CH$LINK: CHEBI
17076
CH$LINK: CHEMPDB SRY
CH$LINK: KEGG
C00413
CH$LINK: NIKKAJI
J4.500D
CH$LINK: PUBCHEM
SID:3703
CH$LINK: INCHIKEY
UCSJYZPVAKXKNQ-HZYVHMACSA-N
CH$LINK: COMPTOX
DTXSID4023597
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 582
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-01q9-0911281000-307d692fcab3f0a93c0a
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
132.900 84158.5 485
163.200 74257.5 428
180.400 74257.5 428
283.200 29703.0 171
350.200 24752.5 143
395.100 14851.5 86
421.500 14851.5 86
429.100 19802.0 114
461.400 24752.5 143
564.200 39604.0 228
582.700 173267.5 999
614.600 49505.0 285
//