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
//