library_table: 91
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 91 | 91 | CCMSLIB00000001637 | [M+Na]1+ | isolated | Rifamycin W | 678.29 | 655.2992612600001 | 1 | positive | C=C1C=C(CO)C(O)C(C)C(O)C(C)C(O)C(C)C(O)C(C)=CC=CC(C)C(=O)Nc2cc(O)c3c(c(O)c(C)c(O)c3c2O)C1=O | InChI=1S/C35H45NO11/c1-14-9-8-10-15(2)35(47)36-22-12-23(38)24-25(32(44)20(7)33(45)26(24)34(22)46)28(40)16(3)11-21(13-37)31(43)19(6)30(42)18(5)29(41)17(4)27(14)39/h8-12,15,17-19,27,29-31,37-39,41-46H,3,13H2,1-2,4-7H3,(H,36,47) | PJJBEUPFNRRJRL-UHFFFAOYSA-N | qtof | ESI | GNPS-LIBRARY | 2.2318755673868336 | Organic compounds | Phenylpropanoids and polyketides | Macrolactams | Macrolactams | 1.62 | 419086 | 91 | 91 | PJJBEUPFNRRJRL | <Binary: 256 bytes> | 757 | <Binary: 256 bytes> | 65 |