library_table: 25
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 25 | 25 | CCMSLIB00000001571 | [M+Na]1+ | isolated | Jamaicamide B | 511.0 | 488.244185344 | 1 | positive | C#CCCCC(=CCl)CCC(C)C=CCCC(=O)NCCC(=CC(=O)N1C(=O)C=CC1C)OC | InChI=1S/C27H37ClN2O4/c1-5-6-7-11-23(20-28)15-13-21(2)10-8-9-12-25(31)29-18-17-24(34-4)19-27(33)30-22(3)14-16-26(30)32/h1,8,10,14,16,19-22H,6-7,9,11-13,15,17-18H2,2-4H3,(H,29,31) | KZVHAGNFWJIOMX-UHFFFAOYSA-N | ftms | ESI | GNPS-LIBRARY | 456.55249729105714 | Organic compounds | Organic acids and derivatives | Carboxylic acids and derivatives | Carboxylic acid derivatives | N-substituted carboxylic acid imides | 1.36 | 356081 | 25 | 25 | KZVHAGNFWJIOMX | <Binary: 256 bytes> | 353 | <Binary: 256 bytes> | 70 |