MassBank Record: MSBNK-Univ_Connecticut-CO000408
ACCESSION: MSBNK-Univ_Connecticut-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
//