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Unique identifier OMICS_33736
Name MS Adduct Calculator
Alternative name Mass Spectrometry Adduct Calculator
Software type Application/Script
Interface Graphical user interface
Restrictions to use None
Operating system Windows
Computer skills Medium
Stability Stable
Maintained Yes

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MS Adduct Calculator citations

 (5)
library_books

Unraveling the complexity of transcriptomic, metabolomic and quality environmental response of tomato fruit

2017
BMC Plant Biol
PMCID: 5369198
PMID: 28347287
DOI: 10.1186/s12870-017-1008-4

[…] cation was performed by comparing chromatographic and spectral properties with standards and reference spectra at the Pubchem database (http://pubchem.ncbi.nlm.nih.gov/) or the Metabolomics Fiehn Lab Mass Spectrometry Adduct Calculator (http://fiehnlab.ucdavis.edu/staff/kind/Metabolomics/MS-Adduct-Calculator/). Liquid chromatography -Atmospheric pressure chemical ionization- mass spectrometry (LC- […]

library_books

Gene Metabolite Networks of Volatile Metabolism in Airen and Tempranillo Grape Cultivars Revealed a Distinct Mechanism of Aroma Bouquet Production

2016
Front Plant Sci
PMCID: 5082229
PMID: 27833635
DOI: 10.3389/fpls.2016.01619

[…] , literature data, and on the basis of the m/z accurate masses, as reported on Pubchem database (http://pubchem.ncbi.nlm.nih.gov/) for monoisotopic masses identification, or on Metabolomics Fiehn Lab Mass Spectrometry Adduct Calculator (http://fiehnlab.ucdavis.edu/staff/kind/Metabolomics/MS-Adduct-Calculator/) in case of adduct ion detection. […]

library_books

Chemometric evaluation of Saccharomyces cerevisiae metabolic profiles using LC–MS

2014
Metabolomics
PMCID: 4289532
PMID: 25598766
DOI: 10.1007/s11306-014-0689-z

[…] ct ions). Initial identifications were refined using previous analyses of the yeast metabolome (Canelas et al. ; Beltran et al. ). Predicted exact mass for different adducts were calculated using the Mass Spectrometry Adduct Calculator from Metabolomics Fiehn Lab webpage (Huang et al. ). Identified metabolites were further functionally and metabolically characterized using the KEGG database (Kaneh […]

library_books

A quadruple mutant of Arabidopsis reveals a β carotene hydroxylation activity for LUT1/CYP97C1 and a regulatory role of xanthophylls on determination of the PSI/PSII ratio

2012
BMC Plant Biol
PMCID: 3349566
PMID: 22513258
DOI: 10.1186/1471-2229-12-50

[…] itton et al., 2004), and on the basis of the m/z accurate masses, as reported on Pubchem database http://pubchem.ncbi.nlm.nih.gov/ for monoisotopic masses identification, or on Metabolomics Fiehn Lab Mass Spectrometry Adduct Calculator http://fiehnlab.ucdavis.edu/staff/kind/Metabolomics/MS-Adduct-Calculator/ in case of adduct ion detection. […]

library_books

Characterization of the natural variation in Arabidopsis thaliana metabolome by the analysis of metabolic distance

2011
Metabolomics
PMCID: 3337402
PMID: 22593725
DOI: 10.1007/s11306-011-0375-3

[…] (1) Elimination of adduct ions; From all m/z ratios reconstructed in the centrotypes only mono-isotopic signals were selected and the respective neutral mass of the molecule was calculated using the mass spectrometry adduct calculator (http://fiehnlab.ucdavis.edu/staff/kind/Metabolomics/MS-Adduct-Calculator/). (2) Molecular formula assignment; Putative molecular formulas for an accurate mass were […]

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MS Adduct Calculator institution(s)
Fiehn Laboratory, UC Davis, Davis, CA, USA

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