library_table: 37
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 37 | 37 | CCMSLIB00000001583 | [M+H]1+ | isolated | Tumonoic Acid I | 497.9 | 497.3352528439999 | 1 | positive | CCCCC(C)CC(C)C(=O)N1CCCC1C(=O)OC(C(=O)OC(C(=O)O)C(C)CC)C(C)CC | InChI=1S/C27H47NO7/c1-8-11-13-17(4)16-20(7)24(29)28-15-12-14-21(28)26(32)35-23(19(6)10-3)27(33)34-22(25(30)31)18(5)9-2/h17-23H,8-16H2,1-7H3,(H,30,31) | LWUJNFXMOSWRGO-UHFFFAOYSA-N | qtof | ESI | GNPS-LIBRARY | 888.0076100646324 | Organic compounds | Organic acids and derivatives | Peptidomimetics | Depsipeptides | Depsipeptides | 0.84 | 348498 | 37 | 37 | LWUJNFXMOSWRGO | <Binary: 256 bytes> | 413 | <Binary: 256 bytes> | 53 |