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Table 5 Spiked compounds and their annotation rankings obtained with the demonstrated suspect screening workflow

From: patRoon: open source software platform for environmental mass spectrometry based non-target screening

Spiked compound Spike concentration (µg/l) Retention timea (min) m/za Compound rank Formula rank
(4/5)-Methylbenzotriazoleb 1 10.0/10.1 134.0709 2/4 1
Aniline 1
Barbital 10 2.3 185.0918 1 1
Benzotriazole 1 8.0 120.0553 1 1
Carbamazepine 1 13.3 237.1018 1 2
Carbendazim 1 6.3 192.0764 1 1
Dimethomorphc 1 16.2/16.6 388.1303 1/1 25/21
Gabapentin 1 6.4 172.1328 1 1
Hexamethylenetetramine 3 2.1 141.1132 1 1
Melaminec 3 2.1/2.3 127.0724 1/1 1/1
Metformin 5 2.2 130.1084 1 1
Propranolol 1 11.8 260.1640 1 1
Terbuthylazine 1 16.9 230.1163 1 2
Tetraglyme 3 7.8 223.1536 1 1
Tiamulin 1 13.8 494.3290 1 3
Tramadol 1 9.4 264.1953 1 1
Triphenylphosphine oxide 1 15.4 279.0928 1 2
  1. aAveraged value from feature group assigned to suspect
  2. bA mixture was spiked (35%/65%), experimental retention times were not determined and therefore unknown
  3. cTwo chromatographic peaks observed [11]