library_table: 45
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 45 | 45 | CCMSLIB00000001591 | [M+H]1+ | isolated | Malyngamide J | 608.0 | 607.3720322759998 | 1 | positive | C=C(CCNC(=O)CCC=CCC(CCCCCCC)OC)C12OC1C(OC1OCC(OC)C(O)C1OC)C=C(C)C2=O | InChI=1S/C33H53NO9/c1-7-8-9-10-12-15-24(38-4)16-13-11-14-17-27(35)34-19-18-23(3)33-30(37)22(2)20-25(31(33)43-33)42-32-29(40-6)28(36)26(39-5)21-41-32/h11,13,20,24-26,28-29,31-32,36H,3,7-10,12,14-19,21H2,1-2,4-6H3,(H,34,35) | UZMVEOVJASEKLP-UHFFFAOYSA-N | ion trap | ESI | GNPS-LIBRARY | 623.4797038996338 | Organic compounds | Organic oxygen compounds | Organooxygen compounds | Carbohydrates and carbohydrate conjugates | O-glycosyl compounds | 2.03 | 399668 | 45 | 45 | UZMVEOVJASEKLP | <Binary: 256 bytes> | 571 | <Binary: 256 bytes> | 83 |