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MassBank Record: MSBNK-Univ_Connecticut-CO000409

Streptomycin; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+

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

ACCESSION: MSBNK-Univ_Connecticut-CO000409
RECORD_TITLE: Streptomycin; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-03dj-1391000000-ae846bc34742e8a119c8
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  60.054 270.568 27
  70.0636 152.027 15
  72.0455 154.776 15
  74.0603 780.754 78
  82.0608 123.546 12
  84.0478 163.483 16
  85.0266 312.513 31
  86.0626 991.893 99
  97.0442 258.583 26
  98.0609 1079.662 108
  99.0546 162.742 16
  104.0637 119.069 12
  108.0472 198.696 20
  109.0302 287.064 29
  110.0587 829.75 83
  114.0549 292.281 29
  116.0742 155.763 16
  126.0571 501.234 50
  127.0538 261.086 26
  127.0703 102.855 10
  128.0764 451.181 45
  139.0625 154.776 15
  140.069 269.087 27
  142.0866 381.036 38
  144.065 475.15 47
  145.0499 118.576 12
  150.0686 115.333 12
  151.0514 345.224 34
  152.0676 123.546 12
  156.069 154.776 15
  158.081 969.686 97
  161.0887 194.184 19
  167.0977 156.997 16
  168.0759 514.981 51
  169.0688 237.117 24
  170.0837 118.576 12
  176.0919 3947.832 394
  179.1007 470.568 47
  185.1026 338.209 34
  186.0856 2080.367 208
  187.0722 226.401 23
  188.1023 191.963 19
  192.0759 153.014 15
  199.0783 314.522 31
  200.0915 546.704 55
  203.1115 1084.244 108
  204.0984 2139.232 214
  216.0935 155.763 16
  217.0947 2502.996 250
  218.103 539.655 54
  221.1232 4571.731 457
  228.103 192.21 19
  229.0912 560.804 56
  230.1115 150.758 15
  236.09 115.333 12
  240.0792 150.511 15
  244.1059 152.027 15
  245.121 292.563 29
  246.1184 8297.497 829
  249.1167 164.751 16
  256.1097 101.586 10
  258.0944 261.332 26
  261.1234 118.576 12
  263.1455 10000 999
  270.115 303.772 30
  271.1016 152.027 15
  274.1202 227.635 23
  284.1052 124.075 12
  286.1126 118.576 12
  287.1541 645.4 64
  288.1267 983.081 98
  301.16 229.397 23
  302.1228 484.667 48
  303.136 457.173 46
  304.1241 221.643 22
  305.1506 222.171 22
  320.141 316.003 32
  321.142 118.576 12
  328.1302 123.546 12
  330.1206 451.886 45
  346.1427 151.498 15
  347.1533 485.372 48
  348.1428 454.001 45
  363.1592 189.954 19
  365.1628 1488.192 149
  390.1663 1513.923 151
  407.1913 1691.223 169
  523.2291 116.32 12
  540.2383 523.088 52
  582.2707 400.775 40
//

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