library_table: 96
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 96 | 96 | CCMSLIB00000001642 | [M+H]1+ | isolated | Antanapeptin B | 739.21 | 738.456764944 | 1 | positive | C=CCCCC1OC(=O)C(C(C)CC)N(C)C(=O)C2CCCN2C(=O)C(C(C)C)OC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)C)NC(=O)C1C | InChI=1S/C41H62N4O8/c1-11-13-15-22-32-28(8)36(46)42-33(25(3)4)38(48)43(9)31(24-29-19-16-14-17-20-29)40(50)53-35(26(5)6)39(49)45-23-18-21-30(45)37(47)44(10)34(27(7)12-2)41(51)52-32/h11,14,16-17,19-20,25-28,30-35H,1,12-13,15,18,21-24H2,2-10H3,(H,42,46) | LZACOZXZESEOFK-UHFFFAOYSA-N | ion trap | ESI | GNPS-LIBRARY | 343.5521229319907 | Organic compounds | Organic acids and derivatives | Peptidomimetics | Depsipeptides | Cyclic depsipeptides | 1.54 | 428910 | 96 | 96 | LZACOZXZESEOFK | <Binary: 256 bytes> | 660 | <Binary: 256 bytes> | 82 |