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
//