ACCESSION: MSBNK-Keio_Univ-KO004002
RECORD_TITLE: Streptomycin; LC-ESI-QQ; MS2; CE:10 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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 291.5
MS$FOCUSED_ION: PRECURSOR_TYPE [M+2H]++

PK$SPLASH: splash10-0006-0090000000-51b8b9878643820d5652
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  81.100 14851.5 29
  161.100 24752.5 48
  176.900 19802.0 39
  202.700 29703.0 58
  205.800 59406.0 116
  230.400 19802.0 39
  243.200 198020.0 388
  259.900 74257.5 145
  274.400 49505.0 97
  275.400 34653.5 68
  282.800 24752.5 48
  291.600 509901.5 999
  308.300 9901.0 19
  407.600 94059.5 184
//