library_table: 79
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 79 | 79 | CCMSLIB00000001625 | [M+H]1+ | isolated | Marineosin B | 410.282 | 409.27292736 | 1 | positive | COC1CC(c2ccc[nH]2)=NC12OC(C)CC1CCCCCCCc3ccc([nH]3)C12 | InChI=1S/C25H35N3O2/c1-17-15-18-9-6-4-3-5-7-10-19-12-13-21(27-19)24(18)25(30-17)23(29-2)16-22(28-25)20-11-8-14-26-20/h8,11-14,17-18,23-24,26-27H,3-7,9-10,15-16H2,1-2H3 | JPTGQNMDWMSVSF-UHFFFAOYSA-N | qtof | ESI | GNPS-LIBRARY | 4.37609316742372 | Organic compounds | Organoheterocyclic compounds | Oxanes | Oxanes | 0.51 | 269446 | 79 | 79 | JPTGQNMDWMSVSF | <Binary: 256 bytes> | 700 | <Binary: 256 bytes> | 60 |