MassBank Record: MSBNK-Univ_Connecticut-CO000410
ACCESSION: MSBNK-Univ_Connecticut-CO000410
RECORD_TITLE: Streptomycin; LC-ESI-QTOF; MS2; CE:50 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 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 582.27361
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0fdt-4790000000-c949fbfe981dc5f039e8
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
57.031 109.553 11
57.0447 126.156 13
57.0542 132.07 13
58.0695 407.506 41
60.0519 805.914 81
61.0371 177.18 18
69.0347 491.281 49
70.0678 1003.033 100
71.0664 140.637 14
72.0442 389.765 39
73.0212 120.773 12
73.0436 169.143 17
73.0537 341.471 34
74.0593 2901.44 290
80.0485 609.401 61
81.0328 656.634 66
82.0593 249.128 25
84.0482 682.411 68
84.0822 227.066 23
85.0369 1429.113 143
86.0604 4821.077 482
87.0414 136.922 14
94.0635 376.876 38
96.0661 173.92 17
97.0182 258.226 26
97.0387 539.575 54
97.0525 609.401 61
98.0568 2216.831 221
99.0377 162.168 16
99.054 529.871 53
100.0762 670.053 67
101.0374 218.499 22
102.0598 249.128 25
103.0482 243.215 24
104.0623 177.18 18
108.0433 769.522 77
109.0241 418.271 42
109.0382 156.255 16
109.064 309.249 31
110.0587 1752.085 175
111.0426 161.031 16
111.0537 229.265 23
112.0703 672.707 67
113.0288 173.92 17
114.0537 1068.992 107
115.0551 389.765 39
122.0619 788.476 79
124.0672 265.732 27
125.0458 165.353 17
126.0598 2153.146 215
127.0402 488.021 49
127.0742 103.639 10
128.0712 805.155 80
130.1006 249.128 25
132.0467 177.18 18
133.0623 177.18 18
134.0513 115.997 12
136.0715 177.18 18
138.0546 177.18 18
139.0623 421.456 42
140.0708 830.174 83
142.0814 167.475 17
143.0616 265.732 27
144.0682 1963.609 196
146.0667 301.213 30
150.0641 218.499 22
151.0476 924.185 92
152.067 587.87 59
156.0635 265.732 27
158.0739 1043.973 104
158.1068 127.748 13
160.0917 185.216 19
161.0893 332.904 33
164.0616 265.732 27
168.077 557.316 56
169.0607 165.353 17
170.0801 249.659 25
172.0898 200.758 20
172.1097 116.528 12
174.0732 402.654 40
175.0598 457.998 46
176.0886 2595.906 259
179.0996 1770.281 177
183.0845 167.475 17
185.0979 520.773 52
186.0842 2634.572 263
187.0648 335.027 33
188.0854 324.261 32
191.0957 165.353 17
193.0515 177.18 18
194.0713 115.997 12
199.0901 432.221 43
200.0821 165.353 17
203.1099 1592.873 159
204.0939 10000 999
208.1019 138.514 14
210.0807 165.353 17
211.0743 326.99 33
212.096 165.353 17
217.0896 2819.56 282
220.9279 165.353 17
221.121 7482.942 748
226.0828 265.732 27
227.1274 265.732 27
229.0959 471.418 47
232.0825 167.475 17
245.1289 556.179 56
246.1165 9454.132 944
247.0893 320.015 32
248.579 165.353 17
249.1058 255.042 25
262.0952 354.359 35
263.1392 3178.165 317
270.1154 165.353 17
274.0977 167.475 17
279.1234 165.353 17
286.0907 177.18 18
288.1222 491.281 49
302.1381 100.91 10
303.1218 265.732 27
304.1121 165.353 17
346.1366 255.042 25
348.1422 343.594 34
365.1645 477.862 48
//