library_table: 12
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 12 | 12 | CCMSLIB00000001558 | [M+Na]1+ | isolated | Hectochlorin | 687.0 | 664.1082780280001 | 1 | positive | CC(=O)OC1c2nc(cs2)C(=O)OC(CCCC(C)(Cl)Cl)C(C)C(=O)OC(C(C)(C)O)c2nc(cs2)C(=O)OC1(C)C | InChI=1S/C27H34Cl2N2O9S2/c1-13-17(9-8-10-27(7,28)29)38-23(34)15-11-42-21(30-15)19(37-14(2)32)26(5,6)40-24(35)16-12-41-20(31-16)18(25(3,4)36)39-22(13)33/h11-13,17-19,36H,8-10H2,1-7H3 | USXIYWCPCGVOKF-UHFFFAOYSA-N | ftms | ESI | GNPS-LIBRARY | 141.89659379479903 | Organic compounds | Organic acids and derivatives | Peptidomimetics | Depsipeptides | Cyclic depsipeptides | 1.73 | 420737 | 12 | 12 | USXIYWCPCGVOKF | <Binary: 256 bytes> | 643 | <Binary: 256 bytes> | 67 |