Mass Spectrometry Adduct Calculator

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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. Actually this task should be done by every good LC-MS software automatically, directly integrated, no questions asked. You may check out IntelliXtract or esi - a R package for annotation of LC/ESI-MS Mass Signals using xcms.

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;
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. [DOI]

Download the EXCEL table here as [XLS] or [ZIP].

Use Molecular Weight Calculator
http://www.alchemistmatt.com/mwtwin.html
http://ncrr.pnl.gov/software/

Example:
1) Find Adduct: Taxol, C47H51NO14, M=853.33089
Enter 853.33089 in green box read M+22.9, m/z=876.320108

2) Reverse: take 12 Tesla-FT-MS result out of MS m/z=876.330
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.

Table 1. Monoisotopic exact masses of molecular ion adducts often observed in ESI mass spectra
					Your M here:	Your M+X or M-X
					853.33089	876.32
Ion name	Ion mass	Charge	Mult	Mass	Result:	Reverse:
1. Positive ion mode
M+3H	M/3 + 1.007276	3+	0.33	1.007276	285.450906	291.099391
M+2H+Na	M/3 + 8.334590	3+	0.33	8.334590	292.778220	283.772077
M+H+2Na	M/3 + 15.7661904	3+	0.33	15.766190	300.209820	276.340476
M+3Na	M/3 + 22.989218	3+	0.33	22.989218	307.432848	269.117449
M+2H	M/2 + 1.007276	2+	0.50	1.007276	427.672721	437.152724
M+H+NH4	M/2 + 9.520550	2+	0.50	9.520550	436.185995	428.639450
M+H+Na	M/2 + 11.998247	2+	0.50	11.998247	438.663692	426.161753
M+H+K	M/2 + 19.985217	2+	0.50	19.985217	446.650662	418.174783
M+ACN+2H	M/2 + 21.520550	2+	0.50	21.520550	448.185995	416.639450
M+2Na	M/2 + 22.989218	2+	0.50	22.989218	449.654663	415.170782
M+2ACN+2H	M/2 + 42.033823	2+	0.50	42.033823	468.699268	396.126177
M+3ACN+2H	M/2 + 62.547097	2+	0.50	62.547097	489.212542	375.612903
M+H	M + 1.007276	1+	1.00	1.007276	854.338166	875.312724
M+NH4	M + 18.033823	1+	1.00	18.033823	871.364713	858.286177
M+Na	M + 22.989218	1+	1.00	22.989218	876.320108	853.330782
M+CH3OH+H	M + 33.033489	1+	1.00	33.033489	886.364379	843.286511
M+K	M + 38.963158	1+	1.00	38.963158	892.294048	837.356842
M+ACN+H	M + 42.033823	1+	1.00	42.033823	895.364713	834.286177
M+2Na-H	M + 44.971160	1+	1.00	44.971160	898.302050	831.348840
M+IsoProp+H	M + 61.06534	1+	1.00	61.065340	914.396230	815.254660
M+ACN+Na	M + 64.015765	1+	1.00	64.015765	917.346655	812.304235
M+2K+H	M + 76.919040	1+	1.00	76.919040	930.249930	799.400960
M+DMSO+H	M + 79.02122	1+	1.00	79.021220	932.352110	797.298780
M+2ACN+H	M + 83.060370	1+	1.00	83.060370	936.391260	793.259630
M+IsoProp+Na+H	M + 84.05511	1+	1.00	84.055110	937.386000	792.264890
2M+H	2M + 1.007276	1+	2.00	1.007276	1707.669056	1751.632724
2M+NH4	2M + 18.033823	1+	2.00	18.033823	1724.695603	1734.606177
2M+Na	2M + 22.989218	1+	2.00	22.989218	1729.650998	1729.650782
2M+3H2O+2H	2M + 28.02312	2+	2.00	28.023120	1734.684900	1724.616880
2M+K	2M + 38.963158	1+	2.00	38.963158	1745.624938	1713.676842
2M+ACN+H	2M + 42.033823	1+	2.00	42.033823	1748.695603	1710.606177
2M+ACN+Na	2M + 64.015765	1+	2.00	64.015765	1770.677545	1688.624235



2. Negative ion mode
M-3H	M/3 - 1.007276	3-	0.33	-1.007276	283.436354	293.113943
M-2H	M/2 - 1.007276	2-	0.50	-1.007276	425.658169	439.167276
M-H2O-H	M- 19.01839	1-	1.00	-19.01839	834.312500	895.338390
M-H	M - 1.007276	1-	1.00	-1.007276	852.323614	877.327276
M+Na-2H	M + 20.974666	1-	1.00	20.974666	874.305556	855.345334
M+Cl	M + 34.969402	1-	1.00	34.969402	888.300292	841.350598
M+K-2H	M + 36.948606	1-	1.00	36.948606	890.279496	839.371394
M+FA-H	M + 44.998201	1-	1.00	44.998201	898.329091	831.321799
M+Hac-H	M + 59.013851	1-	1.00	59.013851	912.344741	817.306149
M+Br	M + 78.918885	1-	1.00	78.918885	932.249775	797.401115
M+TFA-H	M + 112.985586	1-	1.00	112.985586	966.316476	763.334414
2M-H	2M - 1.007276	1-	2.00	-1.007276	1705.654504	1753.647276
2M+FA-H	2M + 44.998201	1-	2.00	44.998201	1751.659981	1707.641799
2M+Hac-H	2M + 59.013851	1-	2.00	59.013851	1765.675631	1693.626149
3M-H	3M - 1.007276	1-	3.00	1.007276	2560.999946	2627.952724

m(1H)       = 1.0078246 u = mass of proton
m(1H+e-) = 1.00782504 u = mass of proton + mass of electron
m(1H-e-)   = 1.00727601974 u = mass of proton - mass of electron
m(e-)         = 0.00054858026 u = mass of electron

Created by kind
Last modified 2007-04-09 06:12 PM

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