library_table: 14
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 14 | 14 | CCMSLIB00000001560 | [M+H]1+ | isolated | Jamaicamide A | 569.0 | 566.154697412 | 1 | positive | COC(=CC(=O)N1C(=O)C=CC1C)CCNC(=O)CCC=CC(C)CCC(=CCl)CCCC#CBr | InChI=1S/C27H36BrClN2O4/c1-21(12-14-23(20-29)10-5-4-8-17-28)9-6-7-11-25(32)30-18-16-24(35-3)19-27(34)31-22(2)13-15-26(31)33/h6,9,13,15,19-22H,4-5,7,10-12,14,16,18H2,1-3H3,(H,30,32) | NAIKIJSSBJHCBL-UHFFFAOYSA-N | qtof | ESI | GNPS-LIBRARY | 3240.7398086421213 | Organic compounds | Organic acids and derivatives | Carboxylic acids and derivatives | Carboxylic acid derivatives | N-substituted carboxylic acid imides | 1.57 | 384585 | 14 | 14 | NAIKIJSSBJHCBL | <Binary: 256 bytes> | 362 | <Binary: 256 bytes> | 72 |