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ACD/MS Fragmenter specifications


Unique identifier OMICS_02647
Name ACD/MS Fragmenter
Software type Package/Module
Interface Command line interface
Restrictions to use License purchase required
Operating system Unix/Linux
License Commercial
Computer skills Advanced
Stability Stable
Maintained Yes


No version available


  • person_outline Percepta Predictors Team

ACD/MS Fragmenter citations


Elucidating the Structure of N1 Acetylisoputreanine: A Novel Polyamine Catabolite in Human Urine

PMCID: 5537715
PMID: 28782053
DOI: 10.1021/acsomega.7b00872

[…] LC–MS/MS spectra were manually interrogated against available MS/MS spectra in the METLIN metabolite database, HMDB, and NIST.− Theoretical fragment ions for individual structures were obtained using ACD/MS Fragmenter (Advanced Chemistry Development, Inc.; Toronto, ON, Canada).The MS/MS spectra for N1-acetylisoputreanine and N1-acetylisoputreanine-γ-lactam have been submitted to Metabolomics Workb […]


Identification of a new psychoactive substance in seized material: the synthetic opioid N‐phenyl‐N‐[1‐(2‐phenethyl)piperidin‐4‐yl]prop‐2‐enamide (Acrylfentanyl)

PMCID: 5396312
PMID: 27476446
DOI: 10.1002/dta.2046

[…] 188.1448. Figure  shows the precursor and product ion spectrum for acrylfentanyl (C22H26N2O). A major fragment with m/z 188.1437 was found. In silico fragmentation of acrylfentanyl using the software ACD/MS Fragmenter (Advanced Chemistry Development, Toronto, Canada) shows a fragment with m/z 188.1434 with the proposed formula C13H18N. According to a study by Thevis et al. on analysis of fentanyl […]


An improved method for measuring metaldehyde in surface water using liquid chromatography tandem mass spectrometry

PMCID: 4804391
PMID: 27054094
DOI: 10.1016/j.mex.2016.03.004

[…] the molecular ion of metaldehyde, and m/z = 145 which is the loss of C2H7, from the molecular ion to form C6H9O4+. The hypothesis for the formation of the ion at m/z = 145 is supported by the use of ACD/MS Fragmenter software (Toronto, Canada) (see ).Overall, better precision (<7.0% RSD at the Drinking Water Directive limit of 0.1 μg/L) and a five-fold improvement in method sensitivity were obtai […]


Oleic Acid Metabolism via a Conserved Cytochrome P450 System Mediated ω Hydroxylation in the Bark Beetle Associated Fungus Grosmannia clavigera

PLoS One
PMCID: 4368105
PMID: 25794012
DOI: 10.1371/journal.pone.0120119
call_split See protocol

[…] ty LC system and Agilent technologies 6224 TOF/LC/MS instrument. The product was fragmented on the Agilent 1100 series LC/MSD ion trap XCT Plus system. The fragmentation pattern was analyzed with the ACD/MS Fragmenter software (ACD/MS Fragmenter v.12, Advanced Chemistry Development, Inc. (; Toronto, ON, Canada). All fragmentation data were generated using a collision energy of 20 vo […]


Chemical Structure Identification in Metabolomics: Computational Modeling of Experimental Features

Comput Struct Biotechnol J
PMCID: 3962140
PMID: 24688698
DOI: 10.5936/csbj.201302005

[…] ition reactions from the literature. The decomposition reactions may include generic McLafferty type rules [], a library of structure specific reactions or a combination of both. Mass Frontier [] and ACD/MS Fragmenter [] are examples for programs using rule-based methods. Some of the limitations of rule-based methods include over prediction due to broadly generic rules, lack of specific rules for […]


Computational mass spectrometry for small molecules

J Cheminform
PMCID: 3648359
PMID: 23453222
DOI: 10.1186/1758-2946-5-12

[…] USA) contains fragmentation reactions collected from mass spectrometry literature. Besides predicting a spectrum from a molecular structure, it can also explain a measured fragmentation spectrum. The ACD/MS Fragmenter (Advanced Chemistry Labs, Toronto, Canada) can only interpret a given fragmentation spectrum using a known molecular structure []. Initially, these programs were designed for the pre […]


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ACD/MS Fragmenter institution(s)
Advanced Chemistry Development, Inc., Toronto, Ontario, Canada

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