library_table: 1
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | 1 | CCMSLIB00000001547 | [M+H]1+ | isolated | 3-Des-Microcystein_LR | 981.54 | 980.533117744 | 1 | positive | CC(C=CC1NC(=O)C(CCCN=C(N)N)NC(=O)C(C)C(C(=O)O)NC(=O)C(CC(C)C)=NC(=O)C(C)NC(=O)C(C)N(C)C(=O)CCC(C(=O)O)NC(=O)C1C)=CC(C)C(O)Cc1ccccc1 | InChI=1S/C48H72N10O12/c1-25(2)22-36-45(66)57-39(47(69)70)29(6)41(62)54-34(16-13-21-51-48(49)50)44(65)53-33(18-17-26(3)23-27(4)37(59)24-32-14-11-10-12-15-32)28(5)40(61)55-35(46(67)68)19-20-38(60)58(9)31(8)43(64)52-30(7)42(63)56-36/h10-12,14-15,17-18,23,25,27-31,33-35,37,39,59H,13,16,19-22,24H2,1-9H3,(H,52,64)(H,53,65)(H,54,62)(H,55,61)(H,57,66)(H,67,68)(H,69,70)(H4,49,50,51) | UYJGHPVHCMVZPP-UHFFFAOYSA-N | qtof | ESI | GNPS-LIBRARY | 0.4062627484887423 | Organic compounds | Organic acids and derivatives | Carboxylic acids and derivatives | Amino acids, peptides, and analogues | Oligopeptides | 0.97 | 456810 | 1 | 1 | UYJGHPVHCMVZPP | <Binary: 256 bytes> | 727 | <Binary: 256 bytes> | 99 |