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. Author manuscript; available in PMC: 2022 Jul 13.
Published in final edited form as: J Am Soc Mass Spectrom. 2022 Apr 4;33(5):750–759. doi: 10.1021/jasms.1c00315

Table 2.

Experimental Uncertainties of CCS Values for the Studied Metabolites (Å2)a

no. compound name experimental CCS (Literature) experimental CCS (this work) error (%)b consensus
1 camosine 152.2 147.9 2.89 150.1
2 L-anserine 156.0 151.7 2.81 153.9
3 abscisic acid 160.6 165.0 2.69 162.8
4 O-succinyl-l-homoserine 147.5 142.3 3.63 144.9
5 L-tyrosine 145.8 139.0 4.86 142.4
6 L-citrulline 139.5 131.2 6.33 135.4
7 quinolinic acid 139.0 131.1 6.01 135.1
8 nicotinic acid 128.4 126.6 1.38 127.5
9 guanidinoacetic acid 126.9 127.2 0.25 127.1
10 citramalic acid 124.9 117.7 6.09 121.3
11 N-methyl-l-glutam.ate 133.7 130.0 2.85 131.9
12 serotonin 151.9 144.2 5.34 148.1
13 L-mimosine 143.5 143.1 0.26 143.3
14 L-tryptophan 143.5 145.8 1.60 144.7
15 L-ornithine 129.8 127.4 1.88 128.6
16 N,N-dimethylglycine 123.9 127.2 2.59 125.6
17 kynurenine 151.1 144.2 4.76 147.7
18 L-asparagine 131.5 125.8 4.56 128.7
19 L-2-aminoadipic Acid 131.5 131.6 0.05 131.6
20 glutamine 133.5 127.9 4.34 130.7
a

Nitrogen gas was used as the drift gas for CCS measurement. The average of two experimental data, i.e., consensus CCS values, is also reported.

b

Average % of error is 3.3 ± 2