MassBank Record: MSBNK-Univ_Connecticut-CO000409
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
//