library_table: 63
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 63 | 63 | CCMSLIB00000001609 | [M+H]1+ | isolated | Cyanosporaside B | 440.088 | 417.0979150399999 | 1 | positive | CC1OC(OC23C(=Cc4c(Cl)cc(CC#N)cc42)C=CC3O)C(=O)C(O)C1(C)O | InChI=1S/C21H20ClNO6/c1-10-20(2,27)18(26)17(25)19(28-10)29-21-12(3-4-16(21)24)9-13-14(21)7-11(5-6-23)8-15(13)22/h3-4,7-10,16,18-19,24,26-27H,5H2,1-2H3 | ULXZDYCUENKUCJ-UHFFFAOYSA-N | qtof | ESI | GNPS-LIBRARY | 52577.22069504858 | Organic compounds | Benzenoids | Indenes and isoindenes | Indenes and isoindenes | 1.43 | 299607 | 63 | 63 | ULXZDYCUENKUCJ | <Binary: 256 bytes> | 670 | <Binary: 256 bytes> | 60 |