library_table: 22
This data as json
| rowid | scan | spectrum_id | collision_energy | Adduct | Compound_Source | Compound_Name | Precursor_MZ | ExactMass | Charge | Ion_Mode | Smiles | INCHI | InChIKey_smiles | msManufacturer | msMassAnalyzer | msIonisation | msDissociationMethod | GNPS_library_membership | ppmBetweenExpAndThMass | classyfire_kingdom | classyfire_superclass | classyfire_class | classyfire_subclass | classyfire_direct_parent | np_classifier_nplikeness | falcon_cluster | spectrum_id_int | representative_spectrum_int | InChIKey_smiles_firstBlock | fp_pattern | fp_popcnt | fp_morgan | fp_morgan_popcnt |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 22 | 22 | CCMSLIB00000001568 | [M+Na]1+ | isolated | Halovir B | 860.584 | 837.5939271079999 | 1 | positive | CCCCCCCCCCCCCC(=O)NC(C)(C)C(=O)N1CC(O)CC1C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC(C)C | InChI=1S/C43H79N7O9/c1-9-10-11-12-13-14-15-16-17-18-19-20-37(54)49-43(7,8)42(59)50-26-32(52)25-35(50)41(58)48-34(24-29(4)5)40(57)45-30(6)38(55)47-33(21-22-36(44)53)39(56)46-31(27-51)23-28(2)3/h28-35,51-52H,9-27H2,1-8H3,(H2,44,53)(H,45,57)(H,46,56)(H,47,55)(H,48,58)(H,49,54) | FFCLYSVFZQXUHI-UHFFFAOYSA-N | qtof | ESI | GNPS-LIBRARY | 0.9862662296017904 | Organic compounds | Organic acids and derivatives | Carboxylic acids and derivatives | Amino acids, peptides, and analogues | Oligopeptides | -0.12 | 446409 | 22 | 22 | FFCLYSVFZQXUHI | <Binary: 256 bytes> | 556 | <Binary: 256 bytes> | 72 |