library_table: 41
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 41 | 41 | CCMSLIB00000001587 | [M+H]1+ | isolated | Malyngamide K | 424.0 | 423.25402175599993 | 1 | positive | CCCCCCCC(CC=CCCC(=O)NCC(=CCl)C1=CCCCC1=O)OC | InChI=1S/C24H38ClNO3/c1-3-4-5-6-8-13-21(29-2)14-9-7-10-17-24(28)26-19-20(18-25)22-15-11-12-16-23(22)27/h7,9,15,18,21H,3-6,8,10-14,16-17,19H2,1-2H3,(H,26,28) | MFDHYPQDDSVRFS-UHFFFAOYSA-N | qtof | ESI | GNPS-LIBRARY | 615.8861860597649 | Organic compounds | Organic oxygen compounds | Organooxygen compounds | Carbonyl compounds | Cyclohexenones | 1.27 | 283061 | 41 | 41 | MFDHYPQDDSVRFS | <Binary: 256 bytes> | 284 | <Binary: 256 bytes> | 60 |