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
//