library_table: 35
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 35 | 35 | CCMSLIB00000001581 | [M+H]1+ | isolated | Palmyramide A | 672.1 | 671.3781802760001 | 1 | positive | CCCC1OC(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C(=O)C2CCCN2C(=O)C(Cc2ccccc2)OC(=O)C(C)OC(=O)C1(C)C | InChI=1S/C36H53N3O9/c1-10-15-27-36(7,8)35(45)46-23(6)33(43)47-26(20-24-16-12-11-13-17-24)32(42)39-19-14-18-25(39)31(41)38(9)29(22(4)5)30(40)37-28(21(2)3)34(44)48-27/h11-13,16-17,21-23,25-29H,10,14-15,18-20H2,1-9H3,(H,37,40) | QXWOTWUQMDHDCF-UHFFFAOYSA-N | ion trap | ESI | GNPS-LIBRARY | 424.5483733911431 | Organic compounds | Organic acids and derivatives | Peptidomimetics | Depsipeptides | Cyclic depsipeptides | 1.62 | 418226 | 35 | 35 | QXWOTWUQMDHDCF | <Binary: 256 bytes> | 649 | <Binary: 256 bytes> | 73 |