library_table: 49
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 49 | 49 | CCMSLIB00000001595 | [M+H]1+ | isolated | Carmabin A | 687.1 | 703.430884544 | 1 | positive | C#CCCCCC(C)CC(C)C(=O)N(C)C(Cc1ccccc1)C(=O)NC(C)C(=O)N(C)C(C)C(=O)N(C)C(Cc1ccc(OC)cc1)C(N)=O | InChI=1S/C40H57N5O6/c1-10-11-12-14-17-27(2)24-28(3)38(48)45(8)35(26-31-18-15-13-16-19-31)37(47)42-29(4)39(49)43(6)30(5)40(50)44(7)34(36(41)46)25-32-20-22-33(51-9)23-21-32/h1,13,15-16,18-23,27-30,34-35H,11-12,14,17,24-26H2,2-9H3,(H2,41,46)(H,42,47) | BRWIYXLUWTZWGU-UHFFFAOYSA-N | qtof | ESI | GNPS-LIBRARY | 24612.754086214976 | Organic compounds | Organic acids and derivatives | Carboxylic acids and derivatives | Amino acids, peptides, and analogues | Peptides | 0.45 | 420743 | 49 | 49 | BRWIYXLUWTZWGU | <Binary: 256 bytes> | 526 | <Binary: 256 bytes> | 69 |