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. Author manuscript; available in PMC: 2021 Jun 1.
Published in final edited form as: Anal Chem. 2017 Sep 22;89(19):10171–10180. doi: 10.1021/acs.analchem.7b01134

Table 2.

Metadata of Eight Selected Unknowns for BinBase IDs, Retention Indices, Kingdoms, Species, Molecular Masses, TMS Numbers, and Characteristic Fragment Ion with Substructure

No. BinBase ID Kovats RI Fiehn RI Kingdom Species Mass TMS characteristic experimental masses Fragment
1 54 2229 773272 Human Cancer Cell 602.218 5 299.072 graphic file with name nihms-1702763-t0002.jpg
2 592 1432 514932 Human Cancer Cell 303.135 2 142.105 graphic file with name nihms-1702763-t0003.jpg
3 3122 1812 654564 Bacteria Escherichia coli 523.249 4 205.108 graphic file with name nihms-1702763-t0004.jpg
4 18588 2393 814481 Bacteria Escherichia coli 524.242 4 147.066 graphic file with name nihms-1702763-t0005.jpg
5 21695 1421 510542 Algae Chlamydomonas reinhardtii 437.229 4 217.108 graphic file with name nihms-1702763-t0006.jpg
6 25801 1243 438455 Algae Chlamydomonas reinhardtii 349.194 3 246.135 graphic file with name nihms-1702763-t0007.jpg
7 16833 1662 603638 Plant Artemisia douglasiana 466.205 4 217.108 graphic file with name nihms-1702763-t0008.jpg
8 17746 2114 743080 Plant Artemisia douglasiana 528.226 4 292.135 graphic file with name nihms-1702763-t0009.jpg