library_table: 84
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 84 | 84 | CCMSLIB00000001630 | [M+H]1+ | isolated | Lyngbyabellin A | 693.0 | 690.17154698 | 1 | positive | CCC(C)C1NC(=O)CNC(=O)c2csc(n2)C(C(C)(C)O)OC(=O)C(C)(C)C(CCCC(C)(Cl)Cl)OC(=O)c2csc1n2 | InChI=1S/C29H40Cl2N4O7S2/c1-8-15(2)20-23-34-17(14-43-23)25(38)41-18(10-9-11-29(7,30)31)27(3,4)26(39)42-21(28(5,6)40)24-33-16(13-44-24)22(37)32-12-19(36)35-20/h13-15,18,20-21,40H,8-12H2,1-7H3,(H,32,37)(H,35,36) | VJSNPXXBMRWPEJ-UHFFFAOYSA-N | qtof | ESI | GNPS-LIBRARY | 2634.888694871331 | Organic compounds | Organic acids and derivatives | Peptidomimetics | Depsipeptides | Cyclic depsipeptides | 1.89 | 421779 | 84 | 84 | VJSNPXXBMRWPEJ | <Binary: 256 bytes> | 680 | <Binary: 256 bytes> | 74 |