library_table: 72
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 72 | 72 | CCMSLIB00000001618 | [M+Na]1+ | isolated | Piperazimycin A | 749.288 | 726.310367384 | 1 | positive | CC(C)C=CC=CCC1NC(=O)C2CC(O)CNN2C(=O)COC(=O)C(C)(CO)NC(=O)C2CC(O)CNN2C(=O)C2CC(Cl)CNN2C1=O | InChI=1S/C31H47ClN8O10/c1-17(2)7-5-4-6-8-21-28(47)40-24(9-18(32)12-33-40)29(48)39-23(11-20(43)14-35-39)27(46)37-31(3,16-41)30(49)50-15-25(44)38-22(26(45)36-21)10-19(42)13-34-38/h4-7,17-24,33-35,41-43H,8-16H2,1-3H3,(H,36,45)(H,37,46) | OHBCWVJHZZYAHJ-UHFFFAOYSA-N | qtof | ESI | GNPS-LIBRARY | 15.46672234565194 | Organic compounds | Organic acids and derivatives | Peptidomimetics | Depsipeptides | Cyclic depsipeptides | 0.94 | 430757 | 72 | 72 | OHBCWVJHZZYAHJ | <Binary: 256 bytes> | 714 | <Binary: 256 bytes> | 72 |