1
MS-DIAL / Constructing an MSP database for MS2 fragmentation
I am in the process of constructing an MSP database for MS2 fragmentation of common secondary metabolites produced by marine algae. I have been using CFM-ID to generate fragmentation predictions. I am interested in identifying hydrogen, sodium, and ammonium adducts for these compounds. However, I am running into some issues as I proceed with data analysis from seawater samples, so I would like to inquire if my setup for these adducts in my database may be incorrect. Here is an example:
NAME: Pectenotoxin_11_Na
PRECURSORMZ: 897.460
PRECURSORTYPE: [M+H+Na]+
FORMULA: C47H70O15
INCHIKEY: ASJMRRUHURWTNM-YOPFHQOQSA-N
SMILES: CC1CCOC(C1O)(C2C(C3C(O2)C=CC(=CC(CC4(CCC(O4)C56CCC(O5)(CC(O6)C7C(=O)CC(O7)(C(C8CCC9(O8)CCCC(O9)C(C(=O)O3)C)O)C)C)C)C)C)O)O
IONMODE: Positive
Num Peaks: 52
41.0022 5
51.0229 8
53.0386 7
55.0542 18
57.0699 12
59.0855 10
71.0491 13
83.0491 24
85.0648 9
87.0804 7
101.0597 4
103.0754 4
127.039 5
131.0703 4
133.0859 11
191.0914 5
683.379 9
699.3739 6
701.3895 8
713.3895 7
725.3895 14
729.3845 4
731.4001 2
743.4001 7
745.4158 4
843.4525 5
857.4682 12
859.4474 6
875.4787 46
41.0386 5
43.0178 8
43.0542 7
45.0335 18
173.0808 5
715.4052 5
727.3688 6
727.4052 8
801.4056 2
839.4576 7
845.4682 4
847.4838 5
39.0229 5
57.0335 9
59.0491 4
69.0335 5
69.0699 4
73.0648 5
81.0335 9
115.0754 4
129.0546 2
711.3739 7
729.4208 5
Thank you,
Tatiana