library_table: 51
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 51 | 51 | CCMSLIB00000001597 | [M+H]1+ | isolated | Stypoldione | 427.0 | 426.277009696 | 1 | positive | CC1=C2OC3(C=C2C(=O)C(=O)C1)C(C)CCC1C2(C)CCC(O)C(C)(C)C2CCC13C | InChI=1S/C27H38O4/c1-15-13-18(28)22(30)17-14-27(31-23(15)17)16(2)7-8-20-25(5)11-10-21(29)24(3,4)19(25)9-12-26(20,27)6/h14,16,19-21,29H,7-13H2,1-6H3 | DQXVZKNDVNCDQE-UHFFFAOYSA-N | qtof | ESI | GNPS-LIBRARY | 665.3361242206831 | Organic compounds | Lipids and lipid-like molecules | Prenol lipids | Sesterterpenoids | Sesterterpenoids | 2.4 | 285941 | 51 | 51 | DQXVZKNDVNCDQE | <Binary: 256 bytes> | 852 | <Binary: 256 bytes> | 52 |