library_table: 26
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 26 | 26 | CCMSLIB00000001572 | [M+Na]1+ | isolated | Halovir A | 888.615 | 865.625227236 | 1 | positive | CCCCCCCCCCCCCC(=O)NC(C)(C)C(=O)N1CC(O)CC1C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC(C)C)C(C)C | InChI=1S/C45H83N7O9/c1-10-11-12-13-14-15-16-17-18-19-20-21-38(56)51-45(8,9)44(61)52-27-33(54)26-36(52)42(59)49-35(25-30(4)5)41(58)50-39(31(6)7)43(60)48-34(22-23-37(46)55)40(57)47-32(28-53)24-29(2)3/h29-36,39,53-54H,10-28H2,1-9H3,(H2,46,55)(H,47,57)(H,48,60)(H,49,59)(H,50,58)(H,51,56) | GRJSOZDXIUZXEW-UHFFFAOYSA-N | qtof | ESI | GNPS-LIBRARY | 0.6174057816641989 | Organic compounds | Organic acids and derivatives | Carboxylic acids and derivatives | Amino acids, peptides, and analogues | Oligopeptides | -0.09 | 449468 | 26 | 26 | GRJSOZDXIUZXEW | <Binary: 256 bytes> | 578 | <Binary: 256 bytes> | 74 |