2014
DOI: 10.1002/jms.3428
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Abstract: Simultaneous high-resolution full-scan and tandem mass spectrometry (MS/MS) analysis using time of flight mass spectrometry brings an answer for increasing demand of retrospective and non-targeted data analysis. Such analysis combined with spectral library searching is a promising tool for targeted and untargeted screening of small molecules. Despite considerable extension of the panel of compounds of tandem mass spectral libraries, the heterogeneity of spectral data poses a major challenge against the effecti… Show more

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Cited by 45 publications
(36 citation statements)
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“…In this situation, fragment ions have to be used to gain further information on the identity. Fragment ions were thus searched in literature (Herrera-Lopez et al, 2014) and investigated in the HE. Figure 3b shows all ions corresponding to the peak at 4.69 min.…”
Section: Tentative Identification Of Metabolites Without Standard Refmentioning
confidence: 99%
“…In this situation, fragment ions have to be used to gain further information on the identity. Fragment ions were thus searched in literature (Herrera-Lopez et al, 2014) and investigated in the HE. Figure 3b shows all ions corresponding to the peak at 4.69 min.…”
Section: Tentative Identification Of Metabolites Without Standard Refmentioning
confidence: 99%
“…Consequently, subsequent steps must then be made to reduce the number of peaks to a more manageable number, including molecular formula derivation, isotopic pattern, mass defect analysis and retention time prediction (Gago-Ferrero et al, 2015;Helbling et al, 2010;Kind and Fiehn, 2007). Further confidence in the "potential positives" remaining can be gained through the use of fragmentation in a subsequent MS/MS injection and comparison with in silico fragmentation and/or mass spectral libraries Gerlich and Neumann, 2013;Herrera-Lopez et al, 2014;Hug et al, 2014;Little et al, 2012), with the latter referred to as "hidden targets" (Letzel et al, 2015). In these situations, it is of prime importance and for ease of the analyst to have software capable of fulfilling most (if not all) of these steps automatically.…”
Section: Introductionmentioning
confidence: 99%
“…Consequently, subsequent steps must then be made to reduce the number of peaks to a more manageable number, including molecular formula derivation, isotopic pattern, mass defect analysis and retention time prediction Kind and Fiehn, 2007). Further confidence in the "potential positives" remaining can be gained through the use of fragmentation in a subsequent MS/MS injection and comparison with in silico fragmentation and/or mass spectral libraries Herrera-Lopez et al, 2014;Hug et al, 2014;Little et al, 2012), with the latter referred to as "hidden targets" (Letzel et al, 2015). In these situations, it is of prime importance and for ease of the analyst to have software capable of fulfilling most (if not all) of these steps automatically.…”
Section: High Resolution Mass Spectrometry (Hrms) Instruments Such Amentioning
confidence: 99%
“…These compounds were added to a target list and several IWW and EWW samples were reinjected to see if fragment ions from these compounds confidence to the fragment ions. As has been mentioned in previous suspect and non-target studies Herrera-Lopez et al, 2014;Zedda and Zwiener, 2012), the use and improvement of mass spectral databases, such as MassBank, is extremely important in the tentative identification of compounds for which standards are unavailable. In the end, 22 compounds were able to be tentatively identified (Table 3) with at least one fragment ion, while the other six were removed as false positives due to having incorrect fragment ions.…”
Section: Article 4 34 Tentative Identification Table 3: All Compoundmentioning
confidence: 99%
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