library_table: 54
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 54 | 54 | CCMSLIB00000001600 | [M+H]1+ | isolated | Oxepinamide A | 348.155 | 347.148120772 | 1 | positive | CCC(C)C1(O)NC(=O)C(C)n2c1nc1c(c2=O)C=C(OC)C=CO1 | InChI=1S/C17H21N3O5/c1-5-9(2)17(23)16-18-14-12(8-11(24-4)6-7-25-14)15(22)20(16)10(3)13(21)19-17/h6-10,23H,5H2,1-4H3,(H,19,21) | LNZVLFKJDOYTAA-UHFFFAOYSA-N | qtof | ESI | GNPS-LIBRARY | 1.1464024429357187 | Organic compounds | Organoheterocyclic compounds | Diazines | Pyrimidines and pyrimidine derivatives | Pyrimidones | 1.08 | 196600 | 54 | 54 | LNZVLFKJDOYTAA | <Binary: 256 bytes> | 641 | <Binary: 256 bytes> | 55 |