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Table 4 Known compounds used as validation set: presence of the molecular ion

From: Automated fragment formula annotation for electron ionisation, high resolution mass spectrometry: application to atmospheric measurements of halocarbons

Compound

Chemical formula

Molecular ion present

Reconstructed mol. ion

Kigali Amendment to the Montreal Protocol

 HFC-41

\(\text {CH}_{{3}}\)F

Yes

1

 HFC-32

\(\text {CH}_{{2}}\text {F}_{{2}}\)

Yes

1

 HFC-152

\(\text {C}_{{2}}\text {H}_{{4}}\text {F}_{{2}}\)

Yes

1

 HFC-152a

\(\text {C}_{{2}}\text {H}_{{4}}\text {F}_{{2}}\)

Yes

1

 HFC-23

\(\text {CHF}_{{3}}\)

\(\text {CF}_{{3}}\), \(\text {HCF}_{{2}}\)

1

 HFC-143

\(\text {C}_{{2}}\text {H}_{{3}}\text {F}_{{3}}\)

Yes

1

 HFC-143a

\(\text {C}_{{2}}\text {H}_{{3}}\text {F}_{{3}}\)

Yes

1

 HFC-134

\(\text {C}_{{2}}\text {H}_{{2}}\text {F}_{{4}}\)

Yes

1

 HFC-134a

\(\text {C}_{{2}}\text {H}_{{2}}\text {F}_{{4}}\)

Yes

1

 HFC-125

\(\text {C}_{{2}}\text {HF}_{{5}}\)

\(\text {C}_{{2}}\text {F}_{{5}}\), \(\text {HC}_{{2}}\text {F}_{{4}}\)

1

 HFC-245ca

\(\text {C}_{{3}}\text {H}_{{3}}\text {F}_{{5}}\)

\(\text {C}_{{3}}\text {H}_{{2}}\text {F}_{{3}}\), \(\text {C}_{{2}}\text {H}_{{3}}\text {F}_{{2}}\), \(\text {C}_{{3}}\text {HF}_{{4}}\)

\(\text {C}_{{3}}\text {H}_{{2}}\text {F}_{{4}}\) (1), \(\text {C}_{{3}}\text {H}_{{3}}\text {F}_{{3}}\) (2)

 HFC-245fa

\(\text {C}_{{3}}\text {H}_{{3}}\text {F}_{{5}}\)

Yes

1

 HFC-365mfc

\(\text {C}_{{4}}\text {H}_{{5}}\text {F}_{{5}}\)

\(\text {C}_{{4}}\text {H}_{{5}}\text {F}_{{4}}\), \(\text {C}_{{3}}\text {H}_{{2}}\text {F}_{{5}}\)

\(\text {C}_{{4}}\text {H}_{{6}}\text {F}_{{4}}\) (1), \(\text {C}_{{3}}\text {H}_{{3}}\text {F}_{{5}}\) (2)

 HFC-236cb

\(\text {C}_{{3}}\text {H}_{{2}}\text {F}_{{6}}\)

\(\text {C}_{{3}}\text {H}_{{2}}\text {F}_{{5}}\), \(\text {C}_{{3}}\text {HF}_{{6}}\)

1

 HFC-236ea

\(\text {C}_{{3}}\text {H}_{{2}}\text {F}_{{6}}\)

\(\text {C}_{{3}}\text {H}_{{2}}\text {F}_{{5}}\)

1

 HFC-236fa

\(\text {C}_{{3}}\text {H}_{{2}}\text {F}_{{6}}\)

\(\text {C}_{{3}}\text {H}_{{2}}\text {F}_{{5}}\)

1

 HFC-227ea

\(\text {C}_{{3}}\text {HF}_{{7}}\)

\(\text {C}_{{3}}\text {HF}_{{6}}\)

1

 HFC-43-10mee

\(\text {C}_{{5}}\text {H}_{{2}}\text {F}_{{10}}\)

\(\text {C}_{{4}}\text {H}_{{2}}\text {F}_{{7}}\), \(\text {C}_{{5}}\)HF8, \(\text {C}_{{5}}\text {H}_{{2}}\)

\(\text {C}_{{4}}\text {H}_{{2}}\text {F}_{{8}}\) (1), \(\text {C}_{{4}}\text {H}_{{3}}\text {F}_{{7}}\) (2)

HFOs

 HFO-1234yf

\(\text {C}_{{3}}\text {H}_{{2}}\text {F}_{{4}}\)

yes

1

 HFO-1234ze(E)

\(\text {C}_{{3}}\text {H}_{{2}}\text {F}_{{4}}\)

Yes

1

 HCFO-1233zd(E)

\(\text {C}_{{3}}\text {H}_{{2}}\text {ClF}_{{3}}\)

Yes

1

Halogenated compounds with high boiling point

 HCBD

\(\text {C}_{{4}}\text {Cl}_{{6}}\)

Yes

1

 TCHFB

\(\text {C}_{{4}}\text {Cl}_{{4}}\text {F}_{{6}}\)

\(\text {C}_{{4}}\text {ClF}_{{6}}\), \(\text {C}_{{3}}\text {Cl}_{{3}}\text {F}_{{4}}\)

\(\text {C}_{{3}}\text {Cl}_{{3}}\text {F}_{{5}}\) (1), \(\text {C}_{{4}}\text {Cl}_{{2}}\text {F}_{{6}}\) (2)

  1. If the molecular ion is absent, we give the detected maximal fragments instead. Note that several maximal fragments may be detected for one substance. The last column indicates if the correct molecular ion is reconstructed by our method, with its ranking in parenthesis, or which molecular ion(s) is reconstructed (if any - for brevity only the two first ranked wrong molecular ions are reported)