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MassBank Record: CO000408

Streptomycin; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CO000408
RECORD_TITLE: Streptomycin; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: Streptomycin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H39N7O12
CH$EXACT_MASS: 581.26567
CH$SMILES: [H]N([H])C(N([H])[H])=NC([H])(C([H])(O[H])1)C([H])(O[H])C([H])(N=C(N([H])[H])N([H])[H])C([H])(OC([H])(O2)C([H])(OC([H])(O3)C([H])(N([H])C([H])([H])[H])C([H])(O[H])C([H])(O[H])C([H])(C([H])([H])O[H])3)C(O[H])(C([H])=O)C([H])(C([H])([H])[H])2)C([H])(O[H])1
CH$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$LINK: PUBCHEM CID:19649
CH$LINK: INCHIKEY UCSJYZPVAKXKNQ-HZYVHMACSA-N
CH$LINK: COMPTOX DTXSID4023597

AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 582.27361
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01q9-0182190000-46e9dfef9871c913947b
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  60.0562 179.705 18
  86.06 146.937 15
  158.0803 165.24 17
  168.0742 113.948 11
  176.0927 1287.085 129
  186.0866 543.838 54
  200.0905 131.365 13
  203.1131 264.945 26
  204.0956 198.524 20
  217.0927 558.007 56
  218.0979 152.841 15
  221.1241 1285.609 128
  228.1066 113.284 11
  246.1193 1979.336 198
  263.1458 7273.063 727
  276.1088 111.292 11
  284.114 156.531 16
  287.1498 151.661 15
  288.126 289.446 29
  291.1399 156.679 16
  302.1188 386.421 39
  320.1351 524.133 52
  330.1295 293.653 29
  348.1291 122.14 12
  363.1638 145.904 15
  365.1711 519.705 52
  390.1636 1304.059 130
  407.189 2225.83 222
  505.2155 274.539 27
  522.2502 155.129 15
  540.2534 2034.686 203
  564.2584 286.494 29
  565.2499 873.801 87
  582.272 10000 999
//

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