library_table: 69
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 69 | 69 | CCMSLIB00000001615 | [M+H]1+ | isolated | Pacificanone A | 323.258 | 322.250794948 | 1 | positive | CCC1CC(C)C(O)(C=CC(C)=CC(C)C(O)CC)C(C)C1=O | InChI=1S/C20H34O3/c1-7-17-12-15(5)20(23,16(6)19(17)22)10-9-13(3)11-14(4)18(21)8-2/h9-11,14-18,21,23H,7-8,12H2,1-6H3 | JSPPQWVTDRBUIB-UHFFFAOYSA-N | qtof | ESI | GNPS-LIBRARY | 0.2244135760268885 | Organic compounds | Lipids and lipid-like molecules | Fatty Acyls | Fatty alcohols | Fatty alcohols | 2.06 | 154901 | 69 | 69 | JSPPQWVTDRBUIB | <Binary: 256 bytes> | 342 | <Binary: 256 bytes> | 45 |