library_table: 44
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 44 | 44 | CCMSLIB00000001590 | [M+H]1+ | isolated | Microsporin B | 515.322 | 514.315520444 | 1 | positive | CCC(O)CCCCCC1NC(=O)C2CCCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C)NC1=O | InChI=1S/C28H42N4O5/c1-3-21(33)14-8-5-9-15-22-26(35)29-19(2)25(34)31-23(18-20-12-6-4-7-13-20)28(37)32-17-11-10-16-24(32)27(36)30-22/h4,6-7,12-13,19,21-24,33H,3,5,8-11,14-18H2,1-2H3,(H,29,35)(H,30,36)(H,31,34) | ZRWKFXOGNFQPMY-UHFFFAOYSA-N | qtof | ESI | GNPS-LIBRARY | 1.5500969525573645 | Organic compounds | Organic acids and derivatives | Carboxylic acids and derivatives | Amino acids, peptides, and analogues | Cyclic peptides | 1.13 | 358433 | 44 | 44 | ZRWKFXOGNFQPMY | <Binary: 256 bytes> | 458 | <Binary: 256 bytes> | 61 |