library_table: 100
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 100 | 100 | CCMSLIB00000001646 | [M+H]1+ | isolated | Dolastatin_12 | 969.29 | 968.59465538 | 1 | positive | CCC(C)C1OC(=O)C(C)C(CC)NC(=O)C(C)N(C)C(=O)C(C)(C)C(=O)C(C)NC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)C)N(C)C(=O)CNC(=O)C(CC(C)C)N(C)C(=O)CNC1=O | InChI=1S/C50H80N8O11/c1-17-30(7)41-46(65)52-26-38(59)56(14)36(24-28(3)4)44(63)51-27-39(60)58(16)40(29(5)6)47(66)57(15)37(25-34-22-20-19-21-23-34)45(64)53-32(9)42(61)50(11,12)49(68)55(13)33(10)43(62)54-35(18-2)31(8)48(67)69-41/h19-23,28-33,35-37,40-41H,17-18,24-27H2,1-16H3,(H,51,63)(H,52,65)(H,53,64)(H,54,62) | MLDFWFKDAWCBSV-UHFFFAOYSA-N | qtof | ESI | GNPS-LIBRARY | 321.7155499713646 | Organic compounds | Organic acids and derivatives | Peptidomimetics | Depsipeptides | Cyclic depsipeptides | 1.15 | 455758 | 100 | 100 | MLDFWFKDAWCBSV | <Binary: 256 bytes> | 799 | <Binary: 256 bytes> | 85 |