6. In our laboratory, the APCI conditions commonly applied are:
ion spray voltage set À4500 eV and the turbo gas temperature
at 700
C. The nebulizing gas is set at 70 psi, the heating gas at
30 psi, the curtain gas at 30 psi and the collision gas at 10 psi.
7. The library is a Microsoft Excel document that contains information from literature and data generated in the lab of the user.
This library should be continuously updated and enriched.
Hence, for a specific carotenoid the user can include new
proposed fragmentations in addition to the already known
product ions.
8. Producers of MS equipment offer up-to-date software for
instrument control and tools for data analysis. These tools
may be embedded as a module or option in the main software
distributed with the MS instrument. In our laboratory we apply
the DataAnalysis™ software with the TargetAnalysis™ and
SmartFormula3D™ utilities from Bruker, but other alternatives exist (Xcalibur, Analyst, MassHunter, MSFact, XCMS2).
9. Several chemical drawing software tools are freely available on
the internet (ChemDraw Prime, ChemSketch, BKChem,
Avogadro).
10. Predictive software tools commonly applied in this step are
MassFrontier™, HighChem, Mass Fragmenter, Advanced
Chemistry Development, and EPIC. Alternatively, open versions can be found in internet, as OpenMS-Simulator, MetFragCL, CFM-ID, MAGMa+, or MS-FINDER.
11. Particularly useful could be to visit the webpage ms-utils.org. It
is a repository and updated list of free software for analysis of
mass spectrometry data.
Acknowledgments
This work was supported by the Ministerio de Ciencia, Investigacio ´ n y Universidades, Agencia Estatal de Investigacio ´ n y Fondo
Europeo de Desarrollo Regional (FEDER), project numbers
RTI2018-095415-B-I00 and AGL2017-87884-R. Antonio
Pe ´rez-Ga ´lvez is a tenured scientist at the Spanish National Research
Council (CSIC).
References
1. Yabuzaki J (2017) Carotenoids database: structures, chemical fingerprints and distribution
among organisms. Database 2017:bax004
2. Nupur LNU, Vats A, Dhanda SK, Raghava
GPS, Pinnaka AK, Kumar A (2016)
ProCarDB: a database of bacterial carotenoids.
BMC Microbiol 16:96
3. van Breemen RB (1997) Liquid chromatography/mass spectrometry of carotenoids. Pure
Appl Chem 69:2061–2066
Mass Spectrometry of Carotenoids
143
ion spray voltage set À4500 eV and the turbo gas temperature
at 700
C. The nebulizing gas is set at 70 psi, the heating gas at
30 psi, the curtain gas at 30 psi and the collision gas at 10 psi.
7. The library is a Microsoft Excel document that contains information from literature and data generated in the lab of the user.
This library should be continuously updated and enriched.
Hence, for a specific carotenoid the user can include new
proposed fragmentations in addition to the already known
product ions.
8. Producers of MS equipment offer up-to-date software for
instrument control and tools for data analysis. These tools
may be embedded as a module or option in the main software
distributed with the MS instrument. In our laboratory we apply
the DataAnalysis™ software with the TargetAnalysis™ and
SmartFormula3D™ utilities from Bruker, but other alternatives exist (Xcalibur, Analyst, MassHunter, MSFact, XCMS2).
9. Several chemical drawing software tools are freely available on
the internet (ChemDraw Prime, ChemSketch, BKChem,
Avogadro).
10. Predictive software tools commonly applied in this step are
MassFrontier™, HighChem, Mass Fragmenter, Advanced
Chemistry Development, and EPIC. Alternatively, open versions can be found in internet, as OpenMS-Simulator, MetFragCL, CFM-ID, MAGMa+, or MS-FINDER.
11. Particularly useful could be to visit the webpage ms-utils.org. It
is a repository and updated list of free software for analysis of
mass spectrometry data.
Acknowledgments
This work was supported by the Ministerio de Ciencia, Investigacio ´ n y Universidades, Agencia Estatal de Investigacio ´ n y Fondo
Europeo de Desarrollo Regional (FEDER), project numbers
RTI2018-095415-B-I00 and AGL2017-87884-R. Antonio
Pe ´rez-Ga ´lvez is a tenured scientist at the Spanish National Research
Council (CSIC).
References
1. Yabuzaki J (2017) Carotenoids database: structures, chemical fingerprints and distribution
among organisms. Database 2017:bax004
2. Nupur LNU, Vats A, Dhanda SK, Raghava
GPS, Pinnaka AK, Kumar A (2016)
ProCarDB: a database of bacterial carotenoids.
BMC Microbiol 16:96
3. van Breemen RB (1997) Liquid chromatography/mass spectrometry of carotenoids. Pure
Appl Chem 69:2061–2066
Mass Spectrometry of Carotenoids
143