library_table: 52
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 52 | 52 | CCMSLIB00000001598 | [M+H]1+ | isolated | Halovir C | 850.636 | 849.6303126160001 | 1 | positive | CCCCCCCCCCCCCC(=O)NC(C)(C)C(=O)N1CCCC1C(=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/C45H83N7O8/c1-10-11-12-13-14-15-16-17-18-19-20-23-38(55)51-45(8,9)44(60)52-26-21-22-36(52)42(58)49-35(28-31(4)5)41(57)50-39(32(6)7)43(59)48-34(24-25-37(46)54)40(56)47-33(29-53)27-30(2)3/h30-36,39,53H,10-29H2,1-9H3,(H2,46,54)(H,47,56)(H,48,59)(H,49,58)(H,50,57)(H,51,55) | VCAGNEUDNVLWPT-UHFFFAOYSA-N | qtof | ESI | GNPS-LIBRARY | 1.871674159245896 | Organic compounds | Organic acids and derivatives | Carboxylic acids and derivatives | Amino acids, peptides, and analogues | Oligopeptides | -0.24 | 445458 | 52 | 52 | VCAGNEUDNVLWPT | <Binary: 256 bytes> | 551 | <Binary: 256 bytes> | 73 |