1. Submitted
  2. In curation
  3. In review
  4. Public

MTBLS38:  Metabolite Standards for the development and validation of MassCascade

 Authors: Stephan Beisken , Mark Earll

  Share Study

  Submitted: 07-Feb-2014 , Release date: 07-Feb-2014 , Update date: 02-Jun-2016

 Submitted by:  Stephan Beisken  |   Study status: Public

Study Description

A collection of biologically-relevant plant metabolite standards. The standards are fully semantically annotated with peak information, ChEBI identifiers, and chemical ontology. The standards were acquired on on a high-resolution LC-MS/MS Orbitrap instrument.

Click to read more
  Organism(s)

reference compound

  Study Design Description

targeted metabolites

CHMO:ultra-performance liquid chromatography-mass spectrometry

MassCascade

BAO:reference compound

Protocol Description
Sample collection Reference standards were commercially purchased from Fluka Analytical, Sigma-Aldrich, and C/D/N Isotopes or prepared in-house. Stock standard solutions were prepared for the analytical reference standards at a concentration of 1000 µg/ml in 20/80 HPLC analytical grade Ethanol/Water and then diluted 10x for injection.
Extraction Not applicable.
Chromatography All samples were run on a Waters Acquity® UPLC system (Waters Corporation, USA), HSS T3 150 x 2 mm, 1.7 µm particles, UPLC column at 30 °C oven temperature. The solvents used for the assay consisted of 0.2% Formic Acid (Solvent A) and 98/2/0.2 Acetonitrile/Water/Formic Acid (Solvent B). Gradient [time (min) / %B] starting at flow rate 0.25 ml/min: 2.5/0, 7.5/10 (flow rate to 0.4 ml/min), 10.0/100, 12.0/100, 18.0/0, 25.0/0. Aliquots of 2 µl were injected.
Mass spectrometry The compounds were detected using a Thermo LTQ Velos Orbitrap mass spectrometer operating in positive and negative Electrospray ionization (ESI) mode at a resolution of 30,000 with a scan range from 85-900 m/z and 95-900 m/z respectively. MS/MS spectra were obtained in a data dependent manner through higher-energy collisional dissociation (HCD, normalized collision energy: 50.0) at a resolution of 7,500: The two most intense mass spectral peaks detected in each scan were fragmented to give MS2 spectra (100-900 m/z). Full scan data was acquired in FT (accurate mass) mode, MS/MS spectra were acquired in centroid mode. The LTQ Velos Orbitrap used the Xcalibur control software version 2.1.0 for data acquisition.
Data transformation Raw files were converted to mzML format using the ProteoWizard (http://proteowizard.sourceforge.net/) with 'Peak Picking' for MS1. The resulting mzML files were processed with MassCascade (https://bitbucket.org/sbeisken/masscascadeknime/wiki/Home). Processing included noise reduction, deconvolution, annotation, and identification of signals relevant to the metabolite standard
Metabolite identification Annotation of LC-MS/MS metabolite peaks was performed by searching an in-house prepared mass spectral library and manual curation taking into account both MS levels. All metabolite standards have identified M+H or M-H peaks, and were identified by their accurate mass, isotope pattern, putative fragments in MS1, and MS2 fragments. The 'fragmentation' columns holds a clearly identified fragment peak in MS1. A fragment peak is clearly identified if it can be rationalized via a fragmentation pattern, e.g., loss of CO2, has a positively correlated mass chromatogram, and - if possible - a (weak) isotope pattern.
Source Name Organism Organism part Protocol REF Sample Name
in-house standard reference compound pure substance Sample collection (-)-epigallocatechin
in-house standard reference compound pure substance Sample collection (4-chloro-2-methylphenoxy)acetic acid
in-house standard reference compound pure substance Sample collection (R)-2-hydroxystearic acid
in-house standard reference compound pure substance Sample collection 1-8-diaminooctane
in-house standard reference compound pure substance Sample collection 1H-indole
in-house standard reference compound pure substance Sample collection 1H-indole-1-acetic acid
in-house standard reference compound pure substance Sample collection 1-methyl-2-hydroadenosine
in-house standard reference compound pure substance Sample collection 1-methyltryptophan
in-house standard reference compound pure substance Sample collection 2-aminoadipic acid
in-house standard reference compound pure substance Sample collection 3-aminobenzoic acid
in-house standard reference compound pure substance Sample collection 3'-AMP
in-house standard reference compound pure substance Sample collection 3-coumaric acid
in-house standard reference compound pure substance Sample collection 3-hydroxybenzoic acid
in-house standard reference compound pure substance Sample collection 3-methyl-2-oxovaleric acid
in-house standard reference compound pure substance Sample collection 4-guanidinobutanoic acid
in-house standard reference compound pure substance Sample collection 4-hydroxybenzaldehyde
in-house standard reference compound pure substance Sample collection 4-hydroxybenzoic acid
in-house standard reference compound pure substance Sample collection 4-methyl-2-oxopentanoic acid
in-house standard reference compound pure substance Sample collection 5'-S-methyl-5'-thioadenosine
in-house standard reference compound pure substance Sample collection 6-methoxyquinoline
in-house standard reference compound pure substance Sample collection 7-methylguanosine
in-house standard reference compound pure substance Sample collection 9-ribosyl-trans-zeatin
in-house standard reference compound pure substance Sample collection adipic acid
in-house standard reference compound pure substance Sample collection allantoin
in-house standard reference compound pure substance Sample collection apigenin
in-house standard reference compound pure substance Sample collection biotin
in-house standard reference compound pure substance Sample collection citramalic acid
in-house standard reference compound pure substance Sample collection citrulline
in-house standard reference compound pure substance Sample collection cystathionine
in-house standard reference compound pure substance Sample collection cytidine
in-house standard reference compound pure substance Sample collection cytosine
in-house standard reference compound pure substance Sample collection D-altrose
in-house standard reference compound pure substance Sample collection D-arabinitol
in-house standard reference compound pure substance Sample collection dehydrocostus lactone
in-house standard reference compound pure substance Sample collection D-fructose 1-phosphate
in-house standard reference compound pure substance Sample collection ectoine
in-house standard reference compound pure substance Sample collection emodin
in-house standard reference compound pure substance Sample collection esculetin
in-house standard reference compound pure substance Sample collection esculin hydrate
in-house standard reference compound pure substance Sample collection gentiobiose
in-house standard reference compound pure substance Sample collection glycine betaine
in-house standard reference compound pure substance Sample collection guanine
in-house standard reference compound pure substance Sample collection kaempferol
in-house standard reference compound pure substance Sample collection L-alanyl-L-alanine
in-house standard reference compound pure substance Sample collection L-lysine
in-house standard reference compound pure substance Sample collection L-thialysine
in-house standard reference compound pure substance Sample collection methyl jasmonate
in-house standard reference compound pure substance Sample collection naringenin
in-house standard reference compound pure substance Sample collection nicotinamide
in-house standard reference compound pure substance Sample collection N-methylnicotinate
in-house standard reference compound pure substance Sample collection proline
in-house standard reference compound pure substance Sample collection quercetin
in-house standard reference compound pure substance Sample collection quinolin-8-ol
in-house standard reference compound pure substance Sample collection trans-zeatin
in-house standard reference compound pure substance Sample collection uridine
in-house standard reference compound pure substance Sample collection vanillic acid
in-house standard reference compound pure substance Sample collection vanillin
Validations marked with (*) have been allowed by the MetaboLights Curators.
Click here for the detailed description of Validations.
Condition Status Description Requirement Group Message
PASSES Study Title MANDATORY STUDY OK
PASSES Study Description MANDATORY STUDY OK
PASSES Study text successfully parsed OPTIONAL STUDY OK
PASSES Study Contact(s) have listed email MANDATORY CONTACT OK
PASSES Sample(s) MANDATORY SAMPLES OK
PASSES Sample Name consistency check MANDATORY ASSAYS OK
* PASSES Publication(s) associated with this Study MANDATORY PUBLICATION Study Publication is missing
PASSES Minimal Experimental protocol MANDATORY PROTOCOLS OK
PASSES Comprehensive Experimental protocol OPTIONAL PROTOCOLS OK
PASSES Extraction protocol description MANDATORY PROTOCOLS OK
PASSES Data transformation protocol description MANDATORY PROTOCOLS OK
PASSES Metabolite Identification protocol description MANDATORY PROTOCOLS OK
PASSES Mass spectrometry protocol description MANDATORY PROTOCOLS OK
PASSES Chromatography protocol description MANDATORY PROTOCOLS OK
PASSES Sample Collection protocol description MANDATORY PROTOCOLS OK
PASSES Protocols text successfully parsed OPTIONAL PROTOCOLS OK
PASSES Organism name MANDATORY ORGANISM OK
PASSES Organism part MANDATORY ORGANISM OK
* PASSES Study Factors MANDATORY FACTORS No Study Factor information is provided
PASSES Assay platform information OPTIONAL ASSAYS OK
PASSES Assay has raw files referenced MANDATORY FILES OK
PASSES Assay referenced raw files detection in filesystem MANDATORY FILES OK
PASSES Raw files in the Assay(s) have the correct format MANDATORY FILES OK
PASSES Assay(s) MANDATORY ASSAYS OK
PASSES All Assays have Metabolite Assignment File (MAF) referenced OPTIONAL FILES OK
PASSES Metabolite Assignment File (MAF) is present in Study folder MANDATORY FILES OK
PASSES Metabolite Assignment File (MAF) has correct format MANDATORY FILES OK
PASSES Metabolite Identification File (MAF) content MANDATORY FILES OK
PASSES ISA-Tab investigation file check MANDATORY ISATAB OK

Assay  1

Assay file name: a_metabolite standards_metabolite profiling_mass spectrometry.txt
Technology: mass spectrometry
Platform: LTQ Orbitrap Velos (Thermo Scientific)

Data

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
(-)-epigallocatechin Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap (-)-epigallocatechin (-)-epigallocatechin.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
1-8-diaminooctane Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap 1-8-diaminooctane 1-8-diaminooctane.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
1H-indole Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap 1H-indole 1H-indole.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
1H-indole-1-acetic acid Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap 1H-indole-1-acetic_acid 1H-indole-1-acetic_acid.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
1-methyl-2-hydroadenosine Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap 1-methyl-2-hydroadenosine 1-methyl-2-hydroadenosine.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
1-methyltryptophan Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap 1-methyltryptophan 1-methyltryptophan.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
2-aminoadipic acid Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap 2-aminoadipic_acid 2-aminoadipic_acid.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
3-aminobenzoic acid Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap 3-aminobenzoic_acid 3-aminobenzoic_acid.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
3'-AMP Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap 3'-AMP 3'-AMP.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
4-guanidinobutanoic acid Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap 4-guanidinobutanoic_acid 4-guanidinobutanoic_acid.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
4-hydroxybenzoic acid Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap 4-hydroxybenzoic_acid 4-hydroxybenzoic_acid.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
5'-S-methyl-5'-thioadenosine Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap 5'-S-methyl-5'-thioadenosine 5'-S-methyl-5'-thioadenosine.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
6-methoxyquinoline Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap 6-methoxyquinoline 6-methoxyquinoline.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
7-methylguanosine Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap 7-methylguanosine 7-methylguanosine.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
9-ribosyl-trans-zeatin Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap 9-ribosyl-trans-zeatin 9-ribosyl-trans-zeatin.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
allantoin Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap allantoin allantoin.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
apigenin Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap apigenin apigenin.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
biotin Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap biotin biotin.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
citrulline Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap citrulline citrulline.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
cystathionine Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap cystathionine cystathionine.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
cytidine Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap cytidine cytidine.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
cytosine Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap cytosine cytosine.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
D-arabinitol Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap D-arabinitol D-arabinitol.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
dehydrocostus lactone Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap dehydrocostus_lactone dehydrocostus_lactone.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
ectoine Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap ectoine ectoine.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
esculetin Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap esculetin esculetin.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
esculin hydrate Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap esculin_hydrate esculin_hydrate.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
glycine betaine Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap glycine_betaine glycine_betaine.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
guanine Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap guanine guanine.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
kaempferol Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap kaempferol kaempferol.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
L-alanyl-L-alanine Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap L-alanyl-L-alanine L-alanyl-L-alanine.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
L-lysine Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap L-lysine L-lysine.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
L-thialysine Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap L-thialysine L-thialysine.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
methyl jasmonate Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap methyl_jasmonate methyl_(-)-jasmonate.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
naringenin Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap naringenin naringenin.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
nicotinamide Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap nicotinamide nicotinamide.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
N-methylnicotinate Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap N-methylnicotinate N-methylnicotinate.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
proline Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap proline proline.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
quercetin Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap quercetin quercetin.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
quinolin-8-ol Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap quinolin-8-ol quinolin-8-ol.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
trans-zeatin Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap trans-zeatin trans-zeatin.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
uridine Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry positive 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap uridine uridine.mzML Data transformation Metabolite identification m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv

Assay  2

Assay file name: a_metabolite standards for the development and validation of masscascade_metabolite profiling_mass spectrometry.txt
Technology: mass spectrometry
Platform: LTQ Orbitrap Velos (Thermo Scientific)

Data

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
(-)-epigallocatechin Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap (-)-epigallocatechin (-)-epigallocatechin_neg.mzML Data transformation Metabolite identification m_metabolite standards for the development and validation of masscascade_metabolite profiling_mass spectrometry_v2_maf.tsv
(4-chloro-2-methylphenoxy)acetic acid Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap (4-chloro-2-methylphenoxy)acetic_acid (4-chloro-2-methylphenoxy)acetic_acid_neg.mzML Data transformation Metabolite identification m_metabolite standards for the development and validation of masscascade_metabolite profiling_mass spectrometry_v2_maf.tsv
(R)-2-hydroxystearic acid Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap (R)-2-hydroxystearic_acid (R)-2-hydroxystearic_acid_neg.mzML Data transformation Metabolite identification m_metabolite standards for the development and validation of masscascade_metabolite profiling_mass spectrometry_v2_maf.tsv
3'-AMP Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap 3'-AMP 3'-AMP_neg.mzML Data transformation Metabolite identification m_metabolite standards for the development and validation of masscascade_metabolite profiling_mass spectrometry_v2_maf.tsv
3-coumaric acid Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap 3-coumaric_acid 3-coumaric_acid_neg.mzML Data transformation Metabolite identification m_metabolite standards for the development and validation of masscascade_metabolite profiling_mass spectrometry_v2_maf.tsv
3-hydroxybenzoic acid Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap 3-hydroxybenzoic_acid 3-hydroxybenzoic_acid_neg.mzML Data transformation Metabolite identification m_metabolite standards for the development and validation of masscascade_metabolite profiling_mass spectrometry_v2_maf.tsv
3-methyl-2-oxovaleric acid Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap 3-methyl-2-oxovaleric_acid 3-methyl-2-oxovaleric_acid_neg.mzML Data transformation Metabolite identification m_metabolite standards for the development and validation of masscascade_metabolite profiling_mass spectrometry_v2_maf.tsv
4-guanidinobutanoic acid Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap 4-guanidinobutanoic_acid 4-guanidinobutanoic_acid_neg.mzML Data transformation Metabolite identification m_metabolite standards for the development and validation of masscascade_metabolite profiling_mass spectrometry_v2_maf.tsv
4-hydroxybenzaldehyde Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap 4-hydroxybenzaldehyde 4-hydroxybenzaldehyde_neg.mzML Data transformation Metabolite identification m_metabolite standards for the development and validation of masscascade_metabolite profiling_mass spectrometry_v2_maf.tsv
4-hydroxybenzoic acid Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap 4-hydroxybenzoic_acid 4-hydroxybenzoic_acid_neg.mzML Data transformation Metabolite identification m_metabolite standards for the development and validation of masscascade_metabolite profiling_mass spectrometry_v2_maf.tsv
4-methyl-2-oxopentanoic acid Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap 4-methyl-2-oxopentanoic_acid 4-methyl-2-oxopentanoic_acid_neg.mzML Data transformation Metabolite identification m_metabolite standards for the development and validation of masscascade_metabolite profiling_mass spectrometry_v2_maf.tsv
adipic acid Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap adipic_acid adipic_acid_neg.mzML Data transformation Metabolite identification m_metabolite standards for the development and validation of masscascade_metabolite profiling_mass spectrometry_v2_maf.tsv
biotin Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap biotin biotin_neg.mzML Data transformation Metabolite identification m_metabolite standards for the development and validation of masscascade_metabolite profiling_mass spectrometry_v2_maf.tsv
citramalic acid Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap citramalic_acid citramalic_acid_neg.mzML Data transformation Metabolite identification m_metabolite standards for the development and validation of masscascade_metabolite profiling_mass spectrometry_v2_maf.tsv
cystathionine Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap cystathionine cystathionine_neg.mzML Data transformation Metabolite identification m_metabolite standards for the development and validation of masscascade_metabolite profiling_mass spectrometry_v2_maf.tsv
cytidine Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap cytidine cytidine_neg.mzML Data transformation Metabolite identification m_metabolite standards for the development and validation of masscascade_metabolite profiling_mass spectrometry_v2_maf.tsv
D-altrose Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap D-altrose D-altrose_neg.mzML Data transformation Metabolite identification m_metabolite standards for the development and validation of masscascade_metabolite profiling_mass spectrometry_v2_maf.tsv
D-arabinitol Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap D-arabinitol D-arabinitol_neg.mzML Data transformation Metabolite identification m_metabolite standards for the development and validation of masscascade_metabolite profiling_mass spectrometry_v2_maf.tsv
D-fructose 1-phosphate Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap D-fructose_1-phosphate D-fructose_1-phosphate_neg.mzML Data transformation Metabolite identification m_metabolite standards for the development and validation of masscascade_metabolite profiling_mass spectrometry_v2_maf.tsv
ectoine Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap ectoine ectoine_neg.mzML Data transformation Metabolite identification m_metabolite standards for the development and validation of masscascade_metabolite profiling_mass spectrometry_v2_maf.tsv
emodin Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap emodin emodin_neg.mzML Data transformation Metabolite identification m_metabolite standards for the development and validation of masscascade_metabolite profiling_mass spectrometry_v2_maf.tsv
esculetin Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap esculetin esculetin_neg.mzML Data transformation Metabolite identification m_metabolite standards for the development and validation of masscascade_metabolite profiling_mass spectrometry_v2_maf.tsv
gentiobiose Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap gentiobiose gentiobiose_neg.mzML Data transformation Metabolite identification m_metabolite standards for the development and validation of masscascade_metabolite profiling_mass spectrometry_v2_maf.tsv
guanine Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap guanine guanine_neg.mzML Data transformation Metabolite identification m_metabolite standards for the development and validation of masscascade_metabolite profiling_mass spectrometry_v2_maf.tsv
L-alanyl-L-alanine Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap L-alanyl-L-alanine L-alanyl-L-alanine_neg.mzML Data transformation Metabolite identification m_metabolite standards for the development and validation of masscascade_metabolite profiling_mass spectrometry_v2_maf.tsv
uridine Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap uridine uridine_neg.mzML Data transformation Metabolite identification m_metabolite standards for the development and validation of masscascade_metabolite profiling_mass spectrometry_v2_maf.tsv
vanillic acid Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap vanillic_acid vanillic_acid_neg.mzML Data transformation Metabolite identification m_metabolite standards for the development and validation of masscascade_metabolite profiling_mass spectrometry_v2_maf.tsv
vanillin Extraction ethanol/water reference compound Chromatography Waters ACQUITY UPLC system ACQUITY UPLC HSS T3 (1.7 µm, 2 mm x 150 mm; Waters) reverse phase Mass spectrometry negative 85-800 Thermo Scientific LTQ Orbitrap Velos MS:electrospray ionization orbitrap vanillin vanillin_neg.mzML Data transformation Metabolite identification m_metabolite standards for the development and validation of masscascade_metabolite profiling_mass spectrometry_v2_maf.tsv

Pathways - Assay  1



MetExplore Pathways Mapping

Name DB Identifier Mapped Metabolite(s)

Pathways - Assay  2



MetExplore Pathways Mapping

Name DB Identifier Mapped Metabolite(s)
  Download study (FTP)  |    Download metadata    

Aspera Download Details:

List of study files   Subset

File
(-)-epigallocatechin.mzML
metexplore_mapping.json
(-)-epigallocatechin.mzTab
(-)-epigallocatechin_neg.mzML
(4-chloro-2-methylphenoxy)acetic_acid_neg.mzML
1-8-diaminooctane.mzTab
1H-indole-1-acetic_acid.mzML
1-methyl-2-hydroadenosine.mzML
1-methyl-2-hydroadenosine.mzTab
1-methyltryptophan.mzML
1-8-diaminooctane.mzML
(R)-2-hydroxystearic_acid_neg.mzML
2-aminoadipic_acid.mzTab
3-coumaric_acid_neg.mzML
2-aminoadipic_acid.mzML
3'-AMP.mzML
3-aminobenzoic_acid.mzML
3'-AMP_neg.mzML
3-aminobenzoic_acid.mzTab
3'-AMP.mzTab
1H-indole.mzML
4-guanidinobutanoic_acid.mzTab
3-hydroxybenzoic_acid_neg.mzML
4-guanidinobutanoic_acid_neg.mzML
4-hydroxybenzaldehyde_neg.mzML
4-hydroxybenzoic_acid.mzML
3-methyl-2-oxovaleric_acid_neg.mzML
4-guanidinobutanoic_acid.mzML
6-methoxyquinoline.mzTab
7-methylguanosine.mzML
5'-S-methyl-5'-thioadenosine.mzTab
audit
4-methyl-2-oxopentanoic_acid_neg.mzML
7-methylguanosine.mzTab
6-methoxyquinoline.mzML
4-hydroxybenzoic_acid_neg.mzML
5'-S-methyl-5'-thioadenosine.mzML
L-alanyl-L-alanine.mzTab
D-fructose_1-phosphate_neg.mzML
D-arabinitol.mzML
D-arabinitol_neg.mzML
L-alanyl-L-alanine.mzML
9-ribosyl-trans-zeatin.mzML
D-altrose_neg.mzML
9-ribosyl-trans-zeatin.mzTab
a_metabolite standards_metabolite profiling_mass spectrometry.txt
L-thialysine.mzML
L-lysine.mzML
adipic_acid_neg.mzML
L-thialysine.mzTab
a_metabolite standards for the development and validation of masscascade_metabolite profiling_mass spectrometry.txt
N-methylnicotinate.mzTab
L-alanyl-L-alanine_neg.mzML
L-lysine.mzTab
N-methylnicotinate.mzML
allantoin.mzTab
apigenin.mzML
biotin.mzML
citramalic_acid_neg.mzML
allantoin.mzML
biotin_neg.mzML
biotin.mzTab
apigenin.mzTab
cytidine_neg.mzML
cytidine.mzTab
cystathionine.mzML
citrulline.mzML
cystathionine_neg.mzML
cystathionine.mzTab
cytidine.mzML
citrulline.mzTab
dehydrocostus_lactone.mzML
ectoine.mzTab
ectoine_neg.mzML
cytosine.mzTab
dehydrocostus_lactone.mzTab
emodin_neg.mzML
cytosine.mzML
ectoine.mzML
gentiobiose_neg.mzML
glycine_betaine.mzML
esculetin.mzML
esculetin.mzTab
esculetin_neg.mzML
esculin_hydrate.mzML
esculin_hydrate.mzTab
i_Investigation.txt
jasmonic_acid.mzML
guanine.mzTab
naringenin.mzML
m_metabolite standards_metabolite profiling_mass spectrometry_v2_maf.tsv
guanine.mzML
guanine_neg.mzML
methyl_(-)-jasmonate.mzML
naringenin.mzTab
kaempferol.mzML
kaempferol.mzTab
nicotinamide.mzTab
quercetin.mzTab
proline.mzML
quercetin.mzML
trans-zeatin.mzML
nicotinamide.mzML
s_Metabolite Standards.txt
quinolin-8-ol.mzTab
quinolin-8-ol.mzML
proline.mzTab
trans-zeatin.mzTab
uridine.mzML
uridine_neg.mzML
vanillic_acid_neg.mzML
m_metabolite standards for the development and validation of masscascade_metabolite profiling_mass spectrometry_v2_maf.tsv
vanillin_neg.mzML

Info:To download a single file, just click on the file name. To download multiple files, use the check boxes and then click "Download selected files" button. Files will be zipped and downloaded to your browser.