library_table: 62
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 62 | 62 | CCMSLIB00000001608 | [M+Na]1+ | isolated | Apratoxin B | 848.0 | 825.4710351040001 | 1 | positive | CCC(C)C1NC(=O)C(C)N(C)C(=O)C(Cc2ccc(OC)cc2)=NC(=O)C(C)CC2CSC(=N2)C(C)C(O)CC(C)CC(C(C)(C)C)OC(=O)C2CCCN2C1=O | InChI=1S/C44H67N5O8S/c1-12-26(3)37-42(54)49-19-13-14-34(49)43(55)57-36(44(7,8)9)21-25(2)20-35(50)28(5)40-45-31(24-58-40)22-27(4)38(51)46-33(23-30-15-17-32(56-11)18-16-30)41(53)48(10)29(6)39(52)47-37/h15-18,25-29,31,34-37,50H,12-14,19-24H2,1-11H3,(H,47,52) | SGICJVIWOBUOOI-UHFFFAOYSA-N | ion trap | ESI | GNPS-LIBRARY | 542.4636538930569 | Organic compounds | Organic acids and derivatives | Peptidomimetics | Depsipeptides | Cyclic depsipeptides | 0.97 | 445169 | 62 | 62 | SGICJVIWOBUOOI | <Binary: 256 bytes> | 780 | <Binary: 256 bytes> | 98 |