library_table: 3
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3 | 3 | CCMSLIB00000001549 | [M+H]1+ | isolated | Malyngamide C | 456.1 | 455.2438509959999 | 1 | positive | CCCCCCCC(CC=CCCC(=O)NCC(=CCl)C12OC1C(O)CCC2=O)OC | InChI=1S/C24H38ClNO5/c1-3-4-5-6-8-11-19(30-2)12-9-7-10-13-22(29)26-17-18(16-25)24-21(28)15-14-20(27)23(24)31-24/h7,9,16,19-20,23,27H,3-6,8,10-15,17H2,1-2H3,(H,26,29) | WXDBUBIFYCCNLE-UHFFFAOYSA-N | qtof | ESI | GNPS-LIBRARY | 331.23572319124634 | Organic compounds | Organoheterocyclic compounds | Oxepanes | Oxepanes | 2.15 | 315560 | 3 | 3 | WXDBUBIFYCCNLE | <Binary: 256 bytes> | 421 | <Binary: 256 bytes> | 65 |