library_table: 33
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 33 | 33 | CCMSLIB00000001579 | [M+H]1+ | isolated | Tumonoic Acid H | 484.0 | 483.3196027799999 | 1 | positive | CCCCCCCCC(C)C(=O)N1CCCC1C(=O)OC(C(=O)OC(C(=O)O)C(C)C)C(C)C | InChI=1S/C26H45NO7/c1-7-8-9-10-11-12-14-19(6)23(28)27-16-13-15-20(27)25(31)34-22(18(4)5)26(32)33-21(17(2)3)24(29)30/h17-22H,7-16H2,1-6H3,(H,29,30) | XZDDLHQSVWZOPD-UHFFFAOYSA-N | qtof | ESI | GNPS-LIBRARY | 674.9199947769999 | Organic compounds | Organic acids and derivatives | Peptidomimetics | Depsipeptides | Depsipeptides | 0.67 | 339351 | 33 | 33 | XZDDLHQSVWZOPD | <Binary: 256 bytes> | 394 | <Binary: 256 bytes> | 49 |