library_table: 68
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 68 | 68 | CCMSLIB00000001614 | [M+H]1+ | isolated | Cyclomarin D | 1035.59 | 1012.59974076 | 1 | positive | C=CC(C)(C)n1cc(C(O)C2NC(=O)C(C(C)C=C(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(C(C)C)NC(=O)C(C(OC)c3ccccc3)NC(=O)C(C)NC(=O)C(CC(C)CO)NC2=O)c2ccccc21 | InChI=1S/C55H80N8O10/c1-15-55(11,12)63-28-38(37-23-19-20-24-40(37)63)46(65)44-52(70)57-39(27-33(8)29-64)49(67)56-35(10)48(66)61-45(47(73-14)36-21-17-16-18-22-36)53(71)58-42(32(6)7)54(72)62(13)41(26-31(4)5)50(68)59-43(51(69)60-44)34(9)25-30(2)3/h15-25,28,31-35,39,41-47,64-65H,1,26-27,29H2,2-14H3,(H,56,67)(H,57,70)(H,58,71)(H,59,68)(H,60,69)(H,61,66) | AHDUXXXZGSWYHF-UHFFFAOYSA-N | qtof | ESI | GNPS-LIBRARY | 21687.871654417057 | Organic compounds | Organic acids and derivatives | Carboxylic acids and derivatives | Amino acids, peptides, and analogues | Cyclic peptides | 1.07 | 458382 | 68 | 68 | AHDUXXXZGSWYHF | <Binary: 256 bytes> | 844 | <Binary: 256 bytes> | 94 |