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adducts.html
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<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
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<title>Fiehn Lab - MS Adduct Calculator</title>
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Mass Spectrometry Adduct Calculator </h2>
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<p>This calculator allows to identify some adduct ions from ESI-MS (electrospray) mass spectrometry measurements or other soft ionization techniques like CI-MS or FI-MS or FD-MS or APCI-MS or MALDI-TOF. Actually this task should be done by every good LC-MS software automatically, directly integrated, no questions asked. You may check out <a href="http://acdlabs.com/products/spec_lab/exp_spectra/ms/intellixtract/features.html" target="_blank">IntelliXtract</a> or <a href="http://msbi.ipb-halle.de/msbi/esi/" target="_blank">esi</a> - a R package for annotation of LC/ESI-MS Mass Signals using xcms. The successful detection of adduct ions requires either pure mass spectra or a deconvolution and peak detection or peak picking step prior adduct assignment.</p>
<p>This template is based on an table from: Huang N.; Siegel M.M.1; Kruppa G.H.; Laukien F.H.; J Am Soc Mass Spectrom 1999, 10, 1166–1173; <strong>Automation of a Fourier transform ion cyclotron resonance mass spectrometer for acquisition, analysis, and e-mailing of high-resolution exact-mass electrospray ionization mass spectral data </strong>[<a href="http://dx.doi.org/10.1016/S1044-0305(99)00089-6" target="_blank">DOI</a>]. Another important source also including contaminations (solvents, plasticisers, repeating units, solvent clusters) is hidden in the supplement section of <strong>Interferences and contaminants encountered in modern mass spectrometry</strong> (Bernd O. Keller, Jie Sui, Alex B. Young and Randy M. Whittal, ANALYTICA CHIMICA ACTA, 627 (1): 71-81) [<a href="http://dx.doi.org/10.1016/j.aca.2008.04.043" target="_blank">DOI</a>]</p>
<p>Download the EXCEL table here as [<a href="/downloads/staff/kind/Metabolomics/MS-Adduct-Calculator/ESI-MS-adducts.xls">XLS</a>] or [<a href="/downloads/staff/kind/Metabolomics/MS-Adduct-Calculator/ESI-MS-adducts.zip">ZIP</a>]. Please check the values carefully, some of the table ion names were lost during translation, for high mass accuracy the <a href="/downloads/staff/kind/Metabolomics/MS-Adduct-Calculator/mass-of-electron-error.xls">mass of the electron</a> must be included (thanks to Jason and Matt) [<a href="http://dx.doi.org/10.1002/rcm.3102" target="_blank">DOI</a>].</p>
<p>If you are interested in <strong>molecular formula determination</strong> or determination of <strong>elemental compositions</strong> and subsequent isomer structure annotation you may find the <a href="/projects/seven-golden-rules">Seven Golden Rules</a> helpful. After removal of adducts you can enter your results into the <a href="/projects/seven-golden-rules/software">Seven Golden Rules software</a> and find highly probable elemental compositions. These elemental compositions can be matched against molecular compound databases to get a first hint of a possible isomer structure. The <a href="/projects/seven-golden-rules">Seven Golden Rules</a> can be used for low resolution and high resolution mass spectral data.</p>
<p>For quick calculation of formula masses use the Molecular Weight Calculator.<br/> <a href="http://www.alchemistmatt.com/mwtwin.html" target="_blank">http://www.alchemistmatt.com/mwtwin.html</a><br/> <a href="http://ncrr.pnl.gov/software/" target="_blank">http://ncrr.pnl.gov/software/</a></p>
<p>Example: 1) Find Adduct: Taxol, C47H51NO14, M=853.33089 <br/>Enter 853.33089 in green box read M+22.9, m/z=876.320108 <br/> <br/> 2) Reverse: take 12 Tesla-FT-MS result out of MS m/z=876.330<br/>suspect M+Na adduct, read M=853.340782, enter this value into formula finder with 2 ppm mass accuracy (CHNSOP enabled) get some thousand results, compare isotopic pattern, get happy.</p>
<div> </div>
<table border="0" style="width: 100%; font-size: 12.144px;" cellspacing="0" cellpadding="0">
<tbody>
<tr>
<td colspan="7">Table 1. Monoisotopic exact masses of molecular ion adducts often observed in ESI mass spectra</td>
</tr>
<tr>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
<td>Your M here:</td>
<td>Your M+X or M-X</td>
</tr>
<tr>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
<td>853.33089</td>
<td>876.32</td>
</tr>
<tr>
<td><strong>Ion name</strong></td>
<td><strong>Ion mass</strong></td>
<td><strong>Charge </strong></td>
<td><strong>Mult</strong></td>
<td><strong>Mass</strong></td>
<td><strong>Result:</strong></td>
<td><strong>Reverse:</strong></td>
</tr>
<tr>
<td><strong>1. Positive ion mode </strong></td>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
</tr>
<tr>
<td>M+3H</td>
<td>M/3 + 1.007276</td>
<td>3+</td>
<td>0.33</td>
<td>1.007276</td>
<td>285.450906</td>
<td>291.099391</td>
</tr>
<tr>
<td>M+2H+Na</td>
<td>M/3 + 8.334590</td>
<td>3+</td>
<td>0.33</td>
<td>8.334590</td>
<td>292.778220</td>
<td>283.772077</td>
</tr>
<tr>
<td>M+H+2Na</td>
<td>M/3 + 15.7661904</td>
<td>3+</td>
<td>0.33</td>
<td>15.766190</td>
<td>300.209820</td>
<td>276.340476</td>
</tr>
<tr>
<td>M+3Na</td>
<td>M/3 + 22.989218</td>
<td>3+</td>
<td>0.33</td>
<td>22.989218</td>
<td>307.432848</td>
<td>269.117449</td>
</tr>
<tr>
<td>M+2H</td>
<td>M/2 + 1.007276</td>
<td>2+</td>
<td>0.50</td>
<td>1.007276</td>
<td>427.672721</td>
<td>437.152724</td>
</tr>
<tr>
<td>M+H+NH4</td>
<td>M/2 + 9.520550</td>
<td>2+</td>
<td>0.50</td>
<td>9.520550</td>
<td>436.185995</td>
<td>428.639450</td>
</tr>
<tr>
<td>M+H+Na</td>
<td>M/2 + 11.998247</td>
<td>2+</td>
<td>0.50</td>
<td>11.998247</td>
<td>438.663692</td>
<td>426.161753</td>
</tr>
<tr>
<td>M+H+K</td>
<td>M/2 + 19.985217</td>
<td>2+</td>
<td>0.50</td>
<td>19.985217</td>
<td>446.650662</td>
<td>418.174783</td>
</tr>
<tr>
<td>M+ACN+2H</td>
<td>M/2 + 21.520550</td>
<td>2+</td>
<td>0.50</td>
<td>21.520550</td>
<td>448.185995</td>
<td>416.639450</td>
</tr>
<tr>
<td>M+2Na</td>
<td>M/2 + 22.989218</td>
<td>2+</td>
<td>0.50</td>
<td>22.989218</td>
<td>449.654663</td>
<td>415.170782</td>
</tr>
<tr>
<td>M+2ACN+2H</td>
<td>M/2 + 42.033823</td>
<td>2+</td>
<td>0.50</td>
<td>42.033823</td>
<td>468.699268</td>
<td>396.126177</td>
</tr>
<tr>
<td>M+3ACN+2H</td>
<td>M/2 + 62.547097</td>
<td>2+</td>
<td>0.50</td>
<td>62.547097</td>
<td>489.212542</td>
<td>375.612903</td>
</tr>
<tr>
<td>M+H</td>
<td>M + 1.007276</td>
<td>1+</td>
<td>1.00</td>
<td>1.007276</td>
<td>854.338166</td>
<td>875.312724</td>
</tr>
<tr>
<td>M+NH4</td>
<td>M + 18.033823</td>
<td>1+</td>
<td>1.00</td>
<td>18.033823</td>
<td>871.364713</td>
<td>858.286177</td>
</tr>
<tr>
<td>M+Na</td>
<td>M + 22.989218</td>
<td>1+</td>
<td>1.00</td>
<td>22.989218</td>
<td>876.320108</td>
<td>853.330782</td>
</tr>
<tr>
<td>M+CH3OH+H</td>
<td>M + 33.033489</td>
<td>1+</td>
<td>1.00</td>
<td>33.033489</td>
<td>886.364379</td>
<td>843.286511</td>
</tr>
<tr>
<td>M+K</td>
<td>M + 38.963158</td>
<td>1+</td>
<td>1.00</td>
<td>38.963158</td>
<td>892.294048</td>
<td>837.356842</td>
</tr>
<tr>
<td>M+ACN+H</td>
<td>M + 42.033823</td>
<td>1+</td>
<td>1.00</td>
<td>42.033823</td>
<td>895.364713</td>
<td>834.286177</td>
</tr>
<tr>
<td>M+2Na-H</td>
<td>M + 44.971160</td>
<td>1+</td>
<td>1.00</td>
<td>44.971160</td>
<td>898.302050</td>
<td>831.348840</td>
</tr>
<tr>
<td>M+IsoProp+H</td>
<td>M + 61.06534</td>
<td>1+</td>
<td>1.00</td>
<td>61.065340</td>
<td>914.396230</td>
<td>815.254660</td>
</tr>
<tr>
<td>M+ACN+Na</td>
<td>M + 64.015765</td>
<td>1+</td>
<td>1.00</td>
<td>64.015765</td>
<td>917.346655</td>
<td>812.304235</td>
</tr>
<tr>
<td>M+2K-H</td>
<td>M + 76.919040</td>
<td>1+</td>
<td>1.00</td>
<td>76.919040</td>
<td>930.249930</td>
<td>799.400960</td>
</tr>
<tr>
<td>M+DMSO+H</td>
<td>M + 79.02122</td>
<td>1+</td>
<td>1.00</td>
<td>79.021220</td>
<td>932.352110</td>
<td>797.298780</td>
</tr>
<tr>
<td>M+2ACN+H</td>
<td>M + 83.060370</td>
<td>1+</td>
<td>1.00</td>
<td>83.060370</td>
<td>936.391260</td>
<td>793.259630</td>
</tr>
<tr>
<td>M+IsoProp+Na+H</td>
<td>M + 84.05511</td>
<td>1+</td>
<td>1.00</td>
<td>84.055110</td>
<td>937.386000</td>
<td>792.264890</td>
</tr>
<tr>
<td>2M+H</td>
<td>2M + 1.007276</td>
<td>1+</td>
<td>2.00</td>
<td>1.007276</td>
<td>1707.669056</td>
<td>1751.632724</td>
</tr>
<tr>
<td>2M+NH4</td>
<td>2M + 18.033823</td>
<td>1+</td>
<td>2.00</td>
<td>18.033823</td>
<td>1724.695603</td>
<td>1734.606177</td>
</tr>
<tr>
<td>2M+Na</td>
<td>2M + 22.989218</td>
<td>1+</td>
<td>2.00</td>
<td>22.989218</td>
<td>1729.650998</td>
<td>1729.650782</td>
</tr>
<tr>
<td>2M+K</td>
<td>2M + 38.963158</td>
<td>1+</td>
<td>2.00</td>
<td>38.963158</td>
<td>1745.624938</td>
<td>1713.676842</td>
</tr>
<tr>
<td>2M+ACN+H</td>
<td>2M + 42.033823</td>
<td>1+</td>
<td>2.00</td>
<td>42.033823</td>
<td>1748.695603</td>
<td>1710.606177</td>
</tr>
<tr>
<td>2M+ACN+Na</td>
<td>2M + 64.015765</td>
<td>1+</td>
<td>2.00</td>
<td>64.015765</td>
<td>1770.677545</td>
<td>1688.624235</td>
</tr>
<tr>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
</tr>
<tr>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
</tr>
<tr>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
</tr>
<tr>
<td colspan="2">2<strong>. Negative ion mode </strong></td>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
</tr>
<tr>
<td>M-3H</td>
<td>M/3 - 1.007276</td>
<td>3-</td>
<td>0.33</td>
<td>-1.007276</td>
<td>283.436354</td>
<td>293.113943</td>
</tr>
<tr>
<td>M-2H</td>
<td>M/2 - 1.007276</td>
<td>2-</td>
<td>0.50</td>
<td>-1.007276</td>
<td>425.658169</td>
<td>439.167276</td>
</tr>
<tr>
<td>M-H2O-H</td>
<td>M- 19.01839</td>
<td>1-</td>
<td>1.00</td>
<td>-19.01839</td>
<td>834.312500</td>
<td>895.338390</td>
</tr>
<tr>
<td>M-H</td>
<td>M - 1.007276</td>
<td>1-</td>
<td>1.00</td>
<td>-1.007276</td>
<td>852.323614</td>
<td>877.327276</td>
</tr>
<tr>
<td>M+Na-2H</td>
<td>M + 20.974666</td>
<td>1-</td>
<td>1.00</td>
<td>20.974666</td>
<td>874.305556</td>
<td>855.345334</td>
</tr>
<tr>
<td>M+Cl</td>
<td>M + 34.969402</td>
<td>1-</td>
<td>1.00</td>
<td>34.969402</td>
<td>888.300292</td>
<td>841.350598</td>
</tr>
<tr>
<td>M+K-2H</td>
<td>M + 36.948606</td>
<td>1-</td>
<td>1.00</td>
<td>36.948606</td>
<td>890.279496</td>
<td>839.371394</td>
</tr>
<tr>
<td>M+FA-H</td>
<td>M + 44.998201</td>
<td>1-</td>
<td>1.00</td>
<td>44.998201</td>
<td>898.329091</td>
<td>831.321799</td>
</tr>
<tr>
<td>M+Hac-H</td>
<td>M + 59.013851</td>
<td>1-</td>
<td>1.00</td>
<td>59.013851</td>
<td>912.344741</td>
<td>817.306149</td>
</tr>
<tr>
<td>M+Br</td>
<td>M + 78.918885</td>
<td>1-</td>
<td>1.00</td>
<td>78.918885</td>
<td>932.249775</td>
<td>797.401115</td>
</tr>
<tr>
<td>M+TFA-H</td>
<td>M + 112.985586</td>
<td>1-</td>
<td>1.00</td>
<td>112.985586</td>
<td>966.316476</td>
<td>763.334414</td>
</tr>
<tr>
<td>2M-H</td>
<td>2M - 1.007276</td>
<td>1-</td>
<td>2.00</td>
<td>-1.007276</td>
<td>1705.654504</td>
<td>1753.647276</td>
</tr>
<tr>
<td>2M+FA-H</td>
<td>2M + 44.998201</td>
<td>1-</td>
<td>2.00</td>
<td>44.998201</td>
<td>1751.659981</td>
<td>1707.641799</td>
</tr>
<tr>
<td>2M+Hac-H</td>
<td>2M + 59.013851</td>
<td>1-</td>
<td>2.00</td>
<td>59.013851</td>
<td>1765.675631</td>
<td>1693.626149</td>
</tr>
<tr>
<td>3M-H</td>
<td>3M - 1.007276</td>
<td>1-</td>
<td>3.00</td>
<td>1.007276</td>
<td>2560.999946</td>
<td>2627.952724</td>
</tr>
</tbody>
</table>
<br/>
<p>Corrected values (C. Amsler <em>et al.</em>, "Review of Particle Physics" Physics Letters <strong>B667</strong>, 1 (2008))<br/> m(1H) = 1.00727646677 u = mass of proton; charge +1<br/>m(1H+e-) = 1.00782504 u = mass of proton + mass of electron<br/>m(e-) = 0.00054858026 u = mass of electron; charge -1<br/>m(e-) = 0.00054857990924 u = <a href="http://www.physik.uni-mainz.de/Werth/g_fak/publication/16%20-%20New%20determination%20of%20the...%20-%20Haeffner.pdf" target="_blank">new determination of electrons mass</a></p>
<p>The ultimate source of accurate masses and isotope values are IUPAC and CAWIA (Commission on Atomic Weights and Isotopic Abundances) for a list of the latest corrected values please see Pure Appl. Chem., Vol. 75, No. 6, pp. 683–800, 2003</p>
<p>the recommended values A(r) should be included into accurate mass calculators including corrections for positive and negative charges depending on ionization type (odd or even electron).</p>
<p>[<a href="http://media.iupac.org/publications/pac/2003/pdf/7506x0683.pdf" target="_blank">PDF</a>] - ATOMIC WEIGHTS OF THE ELEMENTS: REVIEW 2000 (IUPAC Technical Report)</p>
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