MassBank Record: MSBNK-Keio_Univ-KO001831
ACCESSION: MSBNK-Keio_Univ-KO001831
RECORD_TITLE: Streptomycin; LC-ESI-QQ; MS2; CE:50 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 580
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014j-5190000000-87daef600d1a1a4b52d8
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
40.900 9901.0 37
85.900 19802.0 74
87.900 44554.5 167
96.900 267327.0 999
119.100 24752.5 93
124.000 24752.5 93
165.600 44554.5 167
202.500 69307.0 259
219.200 262376.5 981
244.400 34653.5 130
259.300 69307.0 259
261.100 123762.5 463
//