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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]