Shinyscreen adducts
Hello @emma.schymanski . Here are some questions on Shinyscreen/MetFrag compatibility.
Shinyscreen and enviPat formulas
Shinyscreen works off enviPat set of adducts.
Name Charge Mass
1: M+H 1 1.00727600
2: M+NH4 1 18.03382300
3: M+Na 1 22.98921800
4: M+K 1 38.96315800
5: M+ 1 -0.00054858
6: M-H -1 -1.00727600
7: M-2H -2 -1.00727600
8: M-3H -3 -1.00727600
9: M+FA-H -1 44.99820100
10: M+Hac-H -1 59.01385100
11: M- -1 0.00054858
12: M+3H 3 1.00727600
13: M+2H+Na 3 8.33459000
14: M+H+2Na 3 15.76619000
15: M+3Na 3 22.98921800
16: M+2H 2 1.00727600
17: M+H+NH4 2 9.52055000
18: M+H+Na 2 11.99824700
19: M+H+K 2 19.98521700
20: M+ACN+2H 2 21.52055000
21: M+2Na 2 22.98921800
22: M+2ACN+2H 2 42.03382300
23: M+3ACN+2H 2 62.54709700
24: M+CH3OH+H 1 33.03348900
25: M+ACN+H 1 42.03382300
26: M+2Na-H 1 44.97116000
27: M+IsoProp+H 1 61.06534000
28: M+ACN+Na 1 64.01576500
29: M+2K-H 1 76.91904000
30: M+DMSO+H 1 79.02122000
31: M+2ACN+H 1 83.06037000
32: M+IsoProp+Na+H 1 84.05511000
33: 2M+H 1 1.00727600
34: 2M+NH4 1 18.03382300
35: 2M+Na 1 22.98921800
36: 2M+3H2O+2H 1 28.02312000
37: 2M+K 1 38.96315800
38: 2M+ACN+H 1 42.03382300
39: 2M+ACN+Na 1 64.01576500
40: M-H2O-H -1 -19.01839000
41: M+Na-2H -1 20.97466600
42: M+Cl -1 34.96940200
43: M+K-2H -1 36.94860600
44: M+Br -1 78.91888500
45: M+TFA-H -1 112.98558600
46: 2M-H -1 -1.00727600
47: 2M+FA-H -1 44.99820100
48: 2M+Hac-H -1 59.01385100
49: 3M-H -1 1.00727600
Name Charge MassThe group of adducts used in your MF scripts is smaller,
PrecursorIonType PrecursorIonMode IsPositiveIonMode
1: [M]+ 0 TRUE
2: [M-H]- -1 FALSE
3: [M+H]+ 1 TRUE
4: [M-D]- -2 FALSE
5: [M+D]+ 2 TRUE
6: [M+NH4]+ 18 TRUE
7: [M+Na]+ 23 TRUE
8: [M+K]+ 39 TRUE
9: [M+CH3OH+H]+ 33 TRUE
10: [M+Cl]- 35 FALSE
11: [M+HCOO]- 45 FALSE
12: [M+CH3COO]- 59 FALSE
13: [M-2H]- -3 FALSE
14: [M-2H+Na]- 21 FALSE
15: [M-2H+K]- 37 FALSE
16: [M+ACN+H]+ 42 TRUE
17: [M+ACN+Na]+ 64 TRUE
18: [M+2ACN+H]+ 83 TRUE
19: [M]- 0 FALSEThere are many enviPat entries not on the reSOLUTIONs list.
Q1 Is MetFrag not going to be able to interpret them?
Q2 If above is true, is it still possible to use MF on
the missing adducts by using their properties to
calculate what is needed?
MetFrag adducts not in enviPat
There are some reSOLUTIONs entries not found in the envipat list,
"M-D" "M+D" "M+HCOO" "M+CH3COO" "M-2H+Na" "M-2H+K"I shall try to add them.
Finally, there is the charged mass discrepancy in one entry,
| Name | Charge | Mass | PrecursorIonMode |
|---|---|---|---|
| [M]+ | 1 | -0.0005486 | 0 |
| [M-H]- | -1 | -1.0072760 | -1 |
| [M+H]+ | 1 | 1.0072760 | 1 |
| [M+NH4]+ | 1 | 18.0338230 | 18 |
| [M+Na]+ | 1 | 22.9892180 | 23 |
| [M+K]+ | 1 | 38.9631580 | 39 |
| [M+CH3OH+H]+ | 1 | 33.0334890 | 33 |
| [M+Cl]- | -1 | 34.9694020 | 35 |
| [M-2H]- | -2 | -1.0072760 | -3 |
| [M+ACN+H]+ | 1 | 42.0338230 | 42 |
| [M+ACN+Na]+ | 1 | 64.0157650 | 64 |
| [M+2ACN+H]+ | 1 | 83.0603700 | 83 |
| [M]- | -1 | 0.0005486 | 0 |
Q3 I would have thought PrecursorIonMode for [M-2H]- is -1 (2*m_h/(-2Z_H)) and not -3. Is -3 wrong and if not, what am I missing? ..no, I think this is not wrong and I am clearly missing something.