library_table: 58
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 58 | 58 | CCMSLIB00000001604 | [M+H]1+ | isolated | Thalassospiramide B | 1084.59 | 1061.604885716 | 1 | positive | CCCCCCC=CCC(=O)NC(Cc1ccccc1)C(O)CC(=O)NC(C(=O)NC(CO)C(O)CC(=O)NC(C(=O)NC1CCC(=O)N=C(C(C)C)C(=O)N(C)C(Cc2ccc(O)cc2)C(=O)OC1)C(C)C)C(C)C | InChI=1S/C56H83N7O13/c1-9-10-11-12-13-14-18-21-46(68)58-41(28-37-19-16-15-17-20-37)44(66)30-48(70)62-51(35(4)5)54(73)59-42(32-64)45(67)31-49(71)61-50(34(2)3)53(72)57-39-24-27-47(69)60-52(36(6)7)55(74)63(8)43(56(75)76-33-39)29-38-22-25-40(65)26-23-38/h14-20,22-23,25-26,34-36,39,41-45,50-51,64-67H,9-13,21,24,27-33H2,1-8H3,(H,57,72)(H,58,68)(H,59,73)(H,61,71)(H,62,70) | LTSUOBBLDXXDGS-UHFFFAOYSA-N | qtof | ESI | GNPS-LIBRARY | 20682.8357172317 | Organic compounds | Organic acids and derivatives | Carboxylic acids and derivatives | Amino acids, peptides, and analogues | N-acyl-alpha amino acids and derivatives | 0.54 | 459839 | 58 | 58 | LTSUOBBLDXXDGS | <Binary: 256 bytes> | 734 | <Binary: 256 bytes> | 101 |