library_table: 29
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 29 | 29 | CCMSLIB00000001575 | [M+H]1+ | isolated | Barbamide | 461.0 | 460.054582016 | 1 | positive | COC(=CC(=O)N(C)C(Cc1ccccc1)c1nccs1)CC(C)C(Cl)(Cl)Cl | InChI=1S/C20H23Cl3N2O2S/c1-14(20(21,22)23)11-16(27-3)13-18(26)25(2)17(19-24-9-10-28-19)12-15-7-5-4-6-8-15/h4-10,13-14,17H,11-12H2,1-3H3 | UGNRFJOMRFTXSQ-UHFFFAOYSA-N | ion trap | ESI | GNPS-LIBRARY | 134.14944598011928 | Organic compounds | Benzenoids | Benzene and substituted derivatives | Phenethylamines | Amphetamines and derivatives | 0.21 | 319032 | 29 | 29 | UGNRFJOMRFTXSQ | <Binary: 256 bytes> | 397 | <Binary: 256 bytes> | 56 |