library_table: 95
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 95 | 95 | CCMSLIB00000001641 | [M+H]1+ | isolated | Saliniketal A | 396.274 | 395.267173284 | 1 | positive | CC(=CC=CC(C)C(N)=O)C(O)C(C)C(O)C(C)C1OC2(C)CCC(O2)C1C | InChI=1S/C22H37NO5/c1-12(8-7-9-13(2)21(23)26)18(24)15(4)19(25)16(5)20-14(3)17-10-11-22(6,27-17)28-20/h7-9,13-20,24-25H,10-11H2,1-6H3,(H2,23,26) | ZCCRXBYKWLDBSD-UHFFFAOYSA-N | qtof | ESI | GNPS-LIBRARY | 1.139714655353392 | Organic compounds | Lipids and lipid-like molecules | Prenol lipids | Sesquiterpenoids | Sesquiterpenoids | 2.57 | 255325 | 95 | 95 | ZCCRXBYKWLDBSD | <Binary: 256 bytes> | 441 | <Binary: 256 bytes> | 52 |