library_table: 8
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 8 | 8 | CCMSLIB00000001554 | [M-H2O+H]1+ | isolated | Cyclomarin A | 1025.61 | 1042.610305444 | 1 | positive | COC(c1ccccc1)C1NC(=O)C(C)NC(=O)C(CC(C)CO)N(C)C(=O)C(C(O)c2cn(C(C)(C)C3CO3)c3ccccc23)NC(=O)C(C(C)C=C(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(C(C)C)NC1=O | InChI=1S/C56H82N8O11/c1-30(2)24-34(8)44-52(70)60-45(47(66)38-27-64(56(10,11)42-29-75-42)39-23-19-18-22-37(38)39)55(73)63(13)41(26-33(7)28-65)50(68)57-35(9)49(67)61-46(48(74-14)36-20-16-15-17-21-36)53(71)58-43(32(5)6)54(72)62(12)40(25-31(3)4)51(69)59-44/h15-24,27,31-35,40-48,65-66H,25-26,28-29H2,1-14H3,(H,57,68)(H,58,71)(H,59,69)(H,60,70)(H,61,67) | WCNJVJCYRBJSLC-UHFFFAOYSA-N | qtof | ESI | GNPS-LIBRARY | 2.9046017031674563 | Organic compounds | Organic acids and derivatives | Carboxylic acids and derivatives | Amino acids, peptides, and analogues | Cyclic peptides | 0.87 | 458092 | 8 | 8 | WCNJVJCYRBJSLC | <Binary: 256 bytes> | 878 | <Binary: 256 bytes> | 93 |