Spectral networking

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Unknown (91)
Metabolomics (45)
Proteomics (10)
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Other (1)

Organisms

NEWT:86662 (4)
Legionella pneumophila (4)
Crunoecia irrorata (4)
Amycolatopsis (4)
Nostoc flagelliforme (4)
Panicum virgatum (4)
Arion vulgaris (4)
Streptococcus suis 05ZYH33 (4)
Desulfococcus multivorans DSM 2059 (4)
Laodelphax striatellus (4)
NEWT:186536 (4)
Neocapritermes taracua (4)
Metarhizium robertsii ARSEF 2575 (4)
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Myodes glareolus (4)
Brenneria nigrifluens (4)
Campylobacter hepaticus (4)
Rhizopus delemar (4)
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Brucella anthropi ATCC 49188 (4)
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Influenza A virus (A/Wilson-Smith/1933(H1N1)) (4)
Fusarium fujikuroi IMI 58289 (4)
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Acidipropionibacterium acidipropionici (4)
Leptobalanus humilis (2)
Eremophila rugosa (1)
Nicotiana attenuata (1)
Streptomyces sp. QL37 (1)
Homo sapiens (1)

Repository

MetaboLights (28)
GNPS (17)
MassIVE (7)
pride (4)

Tissue

Endosperm (1)
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Technology Type

Mass spectrometry (25)
Mass Spectrometry (4)
Mass spectrometry assay (3)
Shotgun proteomics (3)
NMR spectroscopy (1)
Data-dependent acquisition (1)

Instrument Platform

Liquid Chromatography MS - positive - reverse phase (12)
Q Exactive (6)
Liquid Chromatography MS - negative - reverse phase (6)
6520A Quadrupole Time-of-Flight LC/MS (4)
Liquid Chromatography MS - Negative (LC-MS (Negative)) (3)
Liquid Chromatography MS - Positive (LC-MS (Positive)) (3)
Liquid Chromatography MS - positive (3)
Liquid Chromatography MS - negative - hilic (3)
Liquid Chromatography MS - positive - hilic (3)
Xevo G2 Q-Tof (2)
LTQ FT (2)
Thermo Q Exactive (Thermo Scientific) (2)
MicrOTOF-Q II ESI-Qq-TOF (Bruker) (2)
Liquid Chromatography MS - negative (2)
Various (1)
Synapt HDMS (1)
ACQUITY UPLC (1)
MicrOTOF II (1)
MicrOTOF-Q II (1)
Shimadzu 9030 QTOF (1)
Gas Chromatograph HP 6890 Series equipped with an Agilent Mass Selective Detector 5973 (1)
Xevo G2-S QTof (1)
Orbitrap Fusion (1)
MALDI MS (Imaging MS) (1)
LMJ-SSP/ESI MS (Imaging MS) (1)
Liquid Chromatography Tandem MS (LC-MS/MS) (1)
Liquid Chromatography MS - (1)
Nuclear Magnetic Resonance (NMR) - (1)
Liquid Chromatography MS - alternating - hilic (1)
Liquid Chromatography MS - alternating - reverse phase (1)

Publication Date

2023 (10)
2019 (8)
2025 (7)
2021 (5)
2022 (4)
2020 (3)
2018 (3)
2017 (3)
2024 (3)
2026 (3)
2014 (2)
2016 (1)
2015 (1)

CHEBI ID

CHEBI:30769 (6)
CHEBI:15741 (5)
CHEBI:16235 (5)
CHEBI:16027 (5)
CHEBI:15354 (5)
CHEBI:16828 (5)
CHEBI:35038 (4)
CHEBI:18186 (4)
CHEBI:16708 (4)
CHEBI:73858 (4)
CHEBI:16349 (4)
CHEBI:6650 (4)
CHEBI:116314 (4)
CHEBI:16335 (4)
CHEBI:17509 (4)
CHEBI:17750 (4)
CHEBI:16704 (4)
CHEBI:30887 (4)
CHEBI:30915 (4)
CHEBI:17295 (4)
CHEBI:27432 (4)
CHEBI:68846 (3)
CHEBI:34687 (3)
CHEBI:17521 (3)
CHEBI:27997 (3)
CHEBI:36281 (3)
CHEBI:17858 (3)
CHEBI:17126 (3)
CHEBI:16695 (3)
CHEBI:16750 (3)

Metabolite Name

Tris(2-butoxyethyl) phosphate (3)
AMP (3)
L-proline (3)
Elaidic acid (3)
Cholic acid (3)
9(10)-EpOME (3)
Acetyl-DL-carnitine (2)
Dibutyl phthalate (DBP) (2)
Lyso-PC(16:0) (2)
Alpha-linolenic acid|linolenic acid|(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid (2)
1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one (2)
LPC(14:0) (2)
NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate (2)
(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (2)
S-adenosyl-L-homocysteine (2)
Quinic acid (2)
5-Methyluridine (2)
Caffeic acid (2)
Palmitelaidic acid (2)
17(18)-EpETE (2)
2,6-Di-tert-butyl-4-hydroxymethylphenol (2)
Palmitamide (2)
L-citrulline (2)
Glu-Val (2)
L-aspartic acid (2)
L-asparagine (2)
L-glutamic acid (2)
L-tyrosine (2)
L-glutamine (2)
L-histidine (2)

Release Date

2025 (17)
2023 (13)
2022 (12)
2021 (11)
2024 (8)
2019 (7)
2016 (5)
2018 (4)
2026 (3)
2017 (3)
2020 (2)
2015 (2)
2014 (1)
2013 (1)
2012 (1)
2010 (1)

Lab affiliation

Institute of Biology Leiden, Leiden University (2)
Assistant Professor, Mass spectrometry Facility, Canadian Centre for Health and Safety in Agriculture, College of Medine, University of Saskatchewan. (1)
Department of Genome Sciences, University of Washington, Seattle, WA, USA (1)

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Molecular networking coupled to high-resolution mass spectrometry fragmentation reveals a multitude of urinary antihypertensive drug metabolites

Mass spectrometry is the current technique of choice in studying drug metabolism. High-resolution mass spectrometry (HR-MS) in combination with fragment analysis (MS/MS) has the potential to contribute to rapid advances in this field. However, the data emerging from such fragmentation spectra pose c...

2016-05-23 | MTBLS307 | MetaboLights

Bluebell saponins: Application of metabolomics and molecular networking

Bulb, leaf, scape and flower samples of British bluebells (Hyacinthoides non-scripta) were collected regularly for one growth period. Methanolic extracts of freeze-dried and ground samples showed antitrypanosomal activity, giving more than 50% inhibition, for 20 out of 41 samples. High-resolu...

2019-03-19 | MTBLS797 | MetaboLights

YPIC challenge 2018: A case study in characterizing an unknown protein sample

For the YPIC challenge 2018 contestants were invited to try to decipher two unknown English questions encoded by a synthetic protein expressed in E. coli. We present how we analyzed this unknown sample using a tryptic digest with dynamic exclusion disabled to increase the signal-to-noise ratio of t...

ORGANISM(S): Escherichia coli

2019-06-11 | PXD014003 | Pride