Skip to content

GNPS MS/MS Spectral Libraries List

Pardon our dust this is a work in progress!

Here are all spectral libraries at GNPS.

To download the spectra, go to here.

View Title Description
View All Public Spectra at GNPS This contains all available spectra available publically for search at GNPS. All interactively explore fragmentation with our new visualizations.
View GNPS Community Library The GNPS library contains compounds from user contributions.
View FDA Library Pt 1 Approved drug library from Selleckchem Part 1 run by Sirenas MD.
View FDA Library Pt 2 This set of reference compounds generated by the Dorrestein Lab contains 535 FDA natural product compounds complements part 1.
View PhytoChemical Library 140 compounds from the Prestwick Phytochemical Library generated by the Dorrestein Lab.
View NIH Clinical Collection 1 327 compounds from the NIH Clinical Collection 1 generated by the Dorrestein Lab. Further information about the collection can be found here.
View NIH Clinical Collection 2 164 compounds from the NIH Clinical Collection 2 generated by the Dorrestein Lab. Further information about the collection can be found here.
View NIH Natural Products Library Round 1 1256 compounds from the NIH Natural Products Library generated by the Dorrestein Lab. Further information about the collection can be found here.
Positive
Negative
NIH Natural Products Library Round 2 The NIH Natural Products Library Round 2 was generated by the Dorrestein Lab (UC San Diego) from 4,545 compounds from the NIH ???ACONN??? Natural Products Library provided by Ajit Jadhav (NIH/NCATS) . The 2018 release contains fragmentation spectra collected on qTOF MS in positive (3,386) and negative (1,863) ionisation mode. The 2020 release includes additional MS/MS entries for the positive ionisation mode on qTOF (806) and Q-Exactive mass spectrometers (1,315) that were obtained using the Ion Identity Networking workflow. The spectral library was created by Louis-Felix Nothias, Mingxun Wang and Robin Schmid (UC San Diego).
View Pharmacologically Active Compounds in the NIH Small Molecule Repository 1460 compounds from the Pharmacologically Active Compounds in the NIH Small Molecule Repository generated by the Dorrestein Lab.
View Faulkner Legacy Library provided by Sirenas MD 127 compounds from the Faulkner natural product legacy library.
View EMBL Metabolomics Core Facility (EMBL MCF) Standards run by EMBL Metabolomics Core Facility (EMBL MCF)
Positive
Negative
Pesticides Pesticide MS/MS spectral library (204 compounds) generated by the Dorrestein Lab and the CNRS for the 3D-Plant2Cells project, funded under the European Commission Horizon2020 program (MSCA project 704786). Standards were run on Q-Exactive and Maxis (q-TOF) tandem mass spectrometer in both positive and negative ionisation mode.
Positive
Negative
Medicines for Malaria Venture Pathogen Box 400 compounds analyzed on an Agilent 6538 Accurate Mass QTOF LC/MS in Positive/Negative ionization mode by Sirenas LLC. Funding generously provided by the Bill and Melinda Gates Foundation.
Positive
Negative
LDB Lichen Database MS/MS spectra of 241 small molecules isolated from lichens collected in the chemical library of S. Huneck (Berlin Garden and Botanical Museum) provided by Harrie Sipman and Robert L??cking. The spectra were produced by three different LC-MS machines, ie and Agilent 6530 qToF (Pierre Le Pogam, University of Paris-Sud, University of Paris-Saclay, Joel Boustie, University of Rennes 1), a Waters Xevo G2-XS qToF (David Rondeau, Thomas Delhaye, University of Rennes 1) and a Thermo Q-Exactive Orbitrap (Jean-Luc Wolfender, Pierre-Marie Allard, University of Geneva). The LDB currently contains more than a thousand spectra across different machines, including diverse adduct spectra in addition to the [M+/-H]. The most common scaffolds in lichens are represented : depsidones, dibenzofuranes, pulvinic acids, paraconic acids, chromones, quinones, xanthones, monoaromatic compounds, quinones, xanthones and chromones. These spectra are not single energy but the consensus of spectra produced at different energies. For Agilent, these were 10, 25 and 40 eV in ESI-, (and also 2.5, 5.0 and 7.5 eV for the more fragile depsides), and 5, 20 and 35 eV in ESI+ or APCI+ for terpenes. For Waters, the collision energies were 10, 20, 30 and 40 eV in ESI- and ESI+. The Thermo spectra were acquired using Normalized Collision Energy (NCE) based on the measured m/z value and three energies : 15, 30, 45 eV.
View GNPS Matches to NIST14 5,763 High confidence matches to NIST14 MS/MS library spectra.
View GNPS Collections Miscellaneous Miscellaneous reference compounds run specifically for GNPS-Collections
View GNPS Sigma's Mass Spectrometry Metabolite Library (MSMLS) This library contains 863 MS/MS from molecules in Sigma's Mass Spectrometry Metabolite Library. MSMLS is a collection of high quality small biochemical molecules that span a broad range of primary metabolism. These standards consisted of lipid-like molecules and water-soluble sugar compounds. The chemical standards were run on a Q-Exactive in positive and negative mode.
View PSU Sigma's Mass Spectrometry Metabolite Library (MSMLS) This library contains 576 MS/MS spectra using small molecules from IROA's Mass Spectrometry Metabolite Library of Standards (MSMLS). These standard MS/MS spectra were generated from SCIEX 5600 TripleTOF with positive and negative mode at Metabolomics facility The Pennsylvania State University
View GNPS Collections Bile Acid Library 2019 Reference MS2 spectra for 21 commercial bile acids and 4 synthesized amino acid conjugated bile acids run in positive and negative mode, including spectra of observed adducts.
View Dereplicator Identified MS/MS Spectra MS/MS spectra identified in GNPS Public data automatically by dereplicator tool. Searching various compound databases, including marinlit, etc. and best matching MS/MS spectra with significant p-values.
Positive Negative Pacific Northwest National Lab (PNNL) Lipids MS/MS spectra from 1790 Lipids provided by Thomas Metz's group at the Pacific Northwest National Lab (PNNL), collected in positive/negative ionisation mode and multiple collision energy. Most compounds were annotated using LIQUID tool in real samples.
View MIADB Spectral Library MS/MS spectra from 172 monoterpene indole alkaloids provided by Mehdi Beniddir and coll. (Universite Paris-Sud, Universite Paris-Saclay). Compounds were collected from the chemical libraries of Universite Paris-Sud, Universite Paris-Descartes, Institut de Chimie des Substances Naturelles, Universite d'Angers, Museuum national d'Histoire Naturelle (France), Universite de Liege (Belgium), University of Malaya, (Malaysia), Institut of Chemical Research of Catalonia (Spain). For each compound an average MS/MS spectrum of three collision energies (30, 50 and 70 eV) was obtained, in the positive mode, using mono-charged molecular or pseudomolecular ions.
View HCE Cell Lysate Lipids Spectral Library The spectra correspond to cell lipids extract of Human Corneal Epithelium cell. This lipids belong to phospholipids and sphingolipids classes.
Positive
Negative
Nutri-Metabolomics This library is made with Orbitrap LTQ-XL mass spectrometer. Scan for full scan was of 30,000 while, MSMS were acquired at 7500 resolution. The CID of 35 eV was applied. References for operational conditions of Orbitrap and LC columns are here: DOI 10.1007/s11306-015-0935-z and DOI: 10.1002/mnfr.201901137.This library consists of different analytical standards which were purchased form Sigma Aldrich for Fondazione Edmund Mach (Italy), for Nutri-metabolomics research. Compounds that are included in this library are: small phenolic acids, organic acids, fatty acids, carnitines, indoles, some aroma compounds, endogenous human metabolites. They were purchased for two purposes: i) the confirmation at level I of some metabolites, ii) look for matching substructures between biomarkers in studies and analytical standards.
View GNPS Sciex Library The Sciex dataset contains authentic standards from different compound libraries and single reference standards were used. Specifically, the Agilent LC/MS Pesticide Comprehensive mix, Sigma Aldrich Bile Acid/Carnitine/Sterol Metabolite Library of Standards, Sigma Aldrich Fatty Acid Metabolite Library of Standards and Sigma Aldrich Acid Metabolite Library of Standards were used. Standards were dissolved in suitable solvents and mixed in 43 mixtures in such way to avoid overlap of isomeric and isobaric substances. Standard mixtures were analyzed using a Sciex Exion AD liquid chromatography system coupled to a Sciex X500R QTOF-MS. Separation was achieved on a Phenomenex Kinetex F5 column (150 mm ?? 2.1 mm ID, 2.6 ??m particle size) with a gradient from eluent A (100 % H 2 O + 0.1 % formic acid) to eluent B (100 % acetonitrile + 0.1 % formic acid) using the following gradient: 100/0 at 0 min, 100/0 at 2.1 min, 5/95 at 14 min, 5/95 at 16 min, 100/0 at 16.1 min, and 100/0 at 20 min. Column temperature was set to 30 ??? C and flow rate to 200 ??L/min. Data was acquired by data dependent acquisition of MS/MS spectra using a collision energy ramp from 20 to 50 eV. The MS was automatically recalibrated every five injections in MS1 and MS/MS mode.
View Lipids of human conjonctivals cells (IOBA-NHC) This library contains 200 MS/MS spectra of lipids from human conjonctival cells (IOBA-NHC cell line). The lipids belong to the sphingolipids, glycerophospholipids and glycerolipids subclasses.This library was generated by Orlane Lectez, Romain Magny and Nicolas Auzeil from Universit?? de Paris on a Waters Synapt G2 mass spectrometer operated in positive and negative ion mode in the Olivier Laprevote Lab.
View Berkeley Lab MS/MS spectral library Berkeley Lab MS/MS spectral library of endogenous metabolites v0.1 (24,563 spectra) compiled and analyzed by the Northen Lab and DOE JGI with funding from the United States Department of Energy Office of Biological and Environmental Research under Contract No. DE-AC02-05CH11231 to Lawrence Berkeley National Laboratory.
View IQAMDB IsoQuinoline and Annonaceous Metabolites Database MS/MS spectra of 220 isoquinoline alkaloids and some further annonaceous metabolites provided by Beniddir, Le Pogam and coll. (Universite Paris-Saclay, France). The spectra were generated using an Agilent 6546 qTof (Universite Paris-Saclay). Compounds were collected from the in-house chemical libraries of Universite Paris-Saclay (France), accumulated during decades of phytochemical investigations on annonaceous plants by Pr. M. Leboeuf and co-workers, and also from the Universite of Angers (France), and the Amazonas State University (Manaus, Amazonas, Brazil). The most common isoquinoline scaffolds are comprised in the library: benzylisoquinolines, bisbenzylisoquinolines featuring diverse assembly modes, protoberberines, berberines, proaporphines, aporphines, morphinanes, promorphinanes, benzophenanthridines, protopines, cularines, spirobenzylisoquinolines etc.
View Sam Sik Kang Legacy Library MS/MS spectra of 233 phytochemicals (184 positive and 153 negative) from Prof. Sam Sik Kang (Seoul National University)'s legacy chemical library. The spectral library was created by Sang Hee Shim (Seoul National University) and Kyo Bin Kang (Sookmyung Women's University).
View GNPS D2 Amino Lipid Library This library contains lipoamino acids, this class of biosurfactants was retrieved in an endophytic marine species belonging to the Pantoea genus. This spectral library was acquired and created by Giovanni Andrea Vitale.
View GNPS Drugs of Abuse Library Drugs of Abuse Library
View GNPS IIMN Propogated Spectral library entries extracted from experimental datasets by the IIMN workflow. Ion Identity Molecular Networking connects ions of the same molecule. Note: This library is by default not selected for search in GNPS and must be explicitly selected.
View GNPS Suspect List Suspect list of propogated compounds - See preprint
View MassBank Spectral Library (3rd Party) ESI Positive MS/MS spectra from Massbank.
View MassBank EU MS/MS spectra from Massbank EU that are not included in Massbank JP.
View Massbank NA Spectral Library (3rd Party) MS/MS spectra from Massbank NA that were not present in Massbank JP.
View ReSpect Library (3rd Party) ESI Positive MS/MS spectra from ReSpect for Phytochemicals
View HMDB Spectral Library (3rd Party) MS/MS spectra from HMDB
View CASMI Spectral Library (3rd Party) MS/MS spectra from the CASMI challenges 2014 and 2016. The CASMI is an open contest on the identification of small molecules.
View Sumner Spectral Library (3rd Party) The Bruker MetaboBASE Plant Library contains ~1300 spectra of ~300 plant metabolites, including flavonoids, phenolics, sapogenins and organic acids. This library was generated by Prof. Lloyd W. Sumner and Drs. Dennis Fine and Daniel Wherritt from the Plant Biology Division of the Noble Foundation, Ardmore, OK, USA.
Positive
Negative
Birmingham UHPLC MS Library -
View ECG acyl amides C4-C24 Library -
View ECG acyl esters C4-C24 Library -

Last update: July 22, 2022 17:54:03