library_table: 57
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 57 | 57 | CCMSLIB00000001603 | [M+Na]1+ | isolated | Apratoxin A | 862.0 | 839.486685168 | 1 | positive | CCC(C)C1C(=O)N2CCCC2C(=O)OC(C(C)(C)C)CC(C)CC(O)C(C)C2=NC(CS2)CC(C)C(=O)N=C(Cc2ccc(OC)cc2)C(=O)N(C)C(C)C(=O)N1C | InChI=1S/C45H69N5O8S/c1-13-27(3)38-43(55)50-20-14-15-35(50)44(56)58-37(45(7,8)9)22-26(2)21-36(51)29(5)40-46-32(25-59-40)23-28(4)39(52)47-34(24-31-16-18-33(57-12)19-17-31)42(54)48(10)30(6)41(53)49(38)11/h16-19,26-30,32,35-38,51H,13-15,20-25H2,1-12H3 | FEBXPWGNMBVKHP-UHFFFAOYSA-N | ion trap | ESI | GNPS-LIBRARY | 551.7938663329949 | Organic compounds | Organic acids and derivatives | Peptidomimetics | Depsipeptides | Cyclic depsipeptides | 0.86 | 446565 | 57 | 57 | FEBXPWGNMBVKHP | <Binary: 256 bytes> | 798 | <Binary: 256 bytes> | 96 |