Tobias Kind

Table 1. Monoisotopic exact masses of molecular ion adducts

often observed in ESI mass spectra
Ion name
1. Positive ion mode
M+3H
M+2H+Na
M+H+2Na
M+3Na
M+2H
M+H+NH4
M+H+Na
M+H+K
M+ACN+2H
M+2Na
M+2ACN+2H
M+3ACN+2H
M+H
M+NH4
M+Na
M+CH3OH+H
M+K
M+ACN+H
M+2Na-H
M+IsoProp+H
M+ACN+Na
M+2K+H
M+DMSO+H
M+2ACN+H
M+IsoProp+Na+H
2M+H
2M+NH4
2M+Na
2M+3H2O+2H
2M+K
2M+ACN+H
2M+ACN+Na

2. Negative ion mode

M-3H
M-2H
M-H2O-H
M-H
M+Na-2H
M+Cl
M+K-2H
M+FA-H

Your M here:
351.32480
Result:

Ion mass

Charge Mult Mass

M/3 + 1.007276
M/3 + 8.334590
M/3 + 15.7661904
M/3 + 22.989218
M/2 + 1.007276
M/2 + 9.520550
M/2 + 11.998247
M/2 + 19.985217
M/2 + 21.520550
M/2 + 22.989218
M/2 + 42.033823
M/2 + 62.547097
M + 1.007276
M + 18.033823
M + 22.989218
M + 33.033489
M + 38.963158
M + 42.033823
M + 44.971160
M + 61.06534
M + 64.015765
M + 76.919040
M + 79.02122
M + 83.060370
M + 84.05511
2M + 1.007276
2M + 18.033823
2M + 22.989218
2M + 28.02312
2M + 38.963158
2M + 42.033823
2M + 64.015765

3+
3+
3+
3+
2+
2+
2+
2+
2+
2+
2+
2+
1+
1+
1+
1+
1+
1+
1+
1+
1+
1+
1+
1+
1+
1+
1+
1+
2+
1+
1+
1+

0.33
0.33
0.33
0.33
0.5
0.5
0.5
0.5
0.5
0.5
0.5
0.5
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
2
2
2
2

1.007276
8.334590
15.766190
22.989218
1.007276
9.520550
11.998247
19.985217
21.520550
22.989218
42.033823
62.547097
1.007276
18.033823
22.989218
33.033489
38.963158
42.033823
44.971160
61.065340
64.015765
76.919040
79.021220
83.060370
84.055110
1.007276
18.033823
22.989218
28.023120
38.963158
42.033823
64.015765

118.115543
125.442857
132.874457
140.097485
176.669676
185.182950
187.660647
195.647617
197.182950
198.651618
217.696223
238.209497
352.332076
369.358623
374.314018
384.358289
390.287958
393.358623
396.295960
412.390140
415.340565
428.243840
430.346020
434.385170
435.379910
703.656876
720.683423
725.638818
730.672720
741.612758
744.683423
766.665365

M/3 - 1.007276
M/2 - 1.007276
M- 19.01839
M - 1.007276
M + 20.974666
M + 34.969402
M + 36.948606
M + 44.998201

32111111-

0.333
0.5
1
1
1
1
1
1

-1.007276
-1.007276
-19.01839
-1.007276
20.974666
34.969402
36.948606
44.998201

116.100991
174.655124
332.306410
350.317524
372.299466
386.294202
388.273406
396.323001

M+Hac-H
M+Br
M+TFA-H
2M-H
2M+FA-H
2M+Hac-H
3M-H

M + 59.013851
M + 78.918885
M + 112.985586
2M - 1.007276
2M + 44.998201
2M + 59.013851
3M - 1.007276

1111111-

M is the MW, ACN is acetonitrile, DMSO is dimethylsulfoxide, FA is

formic acid, HAc is acetic acid, TFA is trifluoroacetic acid, IsoProp
is Isopropanol, MeOH, CH3OH is methanol

1 59.013851
1 78.918885
1 112.985586
2 -1.007276
2 44.998201
2 59.013851
3
1.007276

410.338651
430.243685
464.310386
701.642324
747.647801
761.663451
1054.981676

Your M+X or M-X

483.8
Reverse:

Source:
Huang N.; Siegel M.M.1; Kruppa G.H.; Laukien F.H.
J Am Soc Mass Spectrom 1999, 10, 11661173
Automation of a Fourier transform ion cyclotron resonance mass
spectrometer for acquisition, analysis, and e-mailing of highresolution exact-mass electrospray ionization mass spectral data
http://dx.doi.org/10.1016/S1044-0305(99)00089-6

160.259391
152.932077
145.500476
138.277449
240.892724
232.379450
229.901753
221.914783
220.379450
218.910782
199.866177
179.352903
482.792724
465.766177
460.810782
450.766511
444.836842
441.766177
438.828840
422.734660
419.784235
406.880960
404.778780
400.739630
399.744890
966.592724
949.566177
944.610782
939.576880
928.636842
925.566177
903.584235

162.273943
242.907276
502.818390
484.807276
462.825334
448.830598
446.851394
438.801799

Use Molecular Weight Calculator

http://www.alchemistmatt.com/mwtwin.html
http://ncrr.pnl.gov/software/

(actually this task should be done by every good

LC-MS software automatically, directly integrated,
no questions asked)

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

424.786149
404.881115
370.814414
968.607276
922.601799
908.586149
1450.392724

en F.H.
173
clotron resonance mass
nd e-mailing of highation mass spectral data

m/z=876.320108

f MS m/z=876.330
enter this value into
HNSOP enabled)
c pattern