MassBank Record: MSBNK-Keio_Univ-KO004003
ACCESSION: MSBNK-Keio_Univ-KO004003
RECORD_TITLE: Streptomycin; LC-ESI-QQ; MS2; CE:20 V; [M+2H]++
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 291.5
MS$FOCUSED_ION: PRECURSOR_TYPE [M+2H]++
PK$SPLASH: splash10-0729-6940300000-cbd7d78f026f93380976
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
73.900 79208.0 533
74.900 59406.0 400
77.900 9901.0 67
86.000 69307.0 466
97.400 9901.0 67
112.000 29703.0 200
127.000 99010.0 666
163.100 34653.5 233
176.400 148515.0 999
203.000 19802.0 133
217.200 19802.0 133
243.000 14851.5 100
256.000 14851.5 100
263.300 74257.5 500
407.800 123762.5 833
//