library_table: 31
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 31 | 31 | CCMSLIB00000001577 | [M+H]1+ | isolated | Carmaphycin B | 532.0 | 531.2978217799999 | 1 | positive | CCCCCC(=O)NC(C(=O)NC(CCS(C)(=O)=O)C(=O)NC(CC(C)C)C(=O)C1(C)CO1)C(C)C | InChI=1S/C25H45N3O7S/c1-8-9-10-11-20(29)28-21(17(4)5)24(32)26-18(12-13-36(7,33)34)23(31)27-19(14-16(2)3)22(30)25(6)15-35-25/h16-19,21H,8-15H2,1-7H3,(H,26,32)(H,27,31)(H,28,29) | ODAZGDXFSFEAAA-UHFFFAOYSA-N | qtof | ESI | GNPS-LIBRARY | 573.1692174004326 | Organic compounds | Organic acids and derivatives | Carboxylic acids and derivatives | Amino acids, peptides, and analogues | Peptides | 0.18 | 367251 | 31 | 31 | ODAZGDXFSFEAAA | <Binary: 256 bytes> | 433 | <Binary: 256 bytes> | 54 |