library_table: 4
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 4 | 4 | CCMSLIB00000001550 | [M+H]1+ | isolated | Scytonemin | 545.0 | 544.14230712 | 1 | positive | O=C1C(=Cc2ccc(O)cc2)C2=Nc3ccccc3C2=C1C1=C2C(=Nc3ccccc32)C(=Cc2ccc(O)cc2)C1=O | InChI=1S/C36H20N2O4/c39-21-13-9-19(10-14-21)17-25-33-29(23-5-1-3-7-27(23)37-33)31(35(25)41)32-30-24-6-2-4-8-28(24)38-34(30)26(36(32)42)18-20-11-15-22(40)16-12-20/h1-18,39-40H | CGZKSPLDUIRCIO-UHFFFAOYSA-N | ion trap | ESI | GNPS-LIBRARY | 274.39275052211826 | Organic compounds | Organoheterocyclic compounds | Indoles and derivatives | Indoles and derivatives | 0.33 | 373931 | 4 | 4 | CGZKSPLDUIRCIO | <Binary: 256 bytes> | 791 | <Binary: 256 bytes> | 36 |