library_table: 99
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 99 | 99 | CCMSLIB00000001645 | [M+H]1+ | isolated | Enterocin | 445.113 | 444.1056468399999 | 1 | positive | COc1cc(C2C3(O)C(O)C4CC2(O)C(O)(C(=O)O4)C3C(=O)c2ccccc2)oc(=O)c1 | InChI=1S/C22H20O10/c1-30-11-7-12(31-14(23)8-11)16-20(27)9-13-18(25)21(16,28)17(22(20,29)19(26)32-13)15(24)10-5-3-2-4-6-10/h2-8,13,16-18,25,27-29H,9H2,1H3 | CTBBEXWJRAPJIZ-UHFFFAOYSA-N | qtof | ESI | GNPS-LIBRARY | 0.1637919179349871 | Organic compounds | Organic oxygen compounds | Organooxygen compounds | Carbonyl compounds | Alkyl-phenylketones | 1.32 | 304143 | 99 | 99 | CTBBEXWJRAPJIZ | <Binary: 256 bytes> | 776 | <Binary: 256 bytes> | 56 |