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. 2017 Jun 24;13(8):92. doi: 10.1007/s11306-017-1231-x

Table 1.

Calculated and measured mass of detected ions

Ion	Formula	Calculated	x17299		l,l-TMAP		d,l-TMAP		d,d-TMAP
Ion	Formula	Calculated	Measured	Bias^a	Measured	Bias^a	Measured	Bias^a	Measured	Bias^a
1	C₁₁H₂₁N₂O₃ ⁺	229.1547	229.1544	−1.4	229.1542	−2.3	229.1543	−1.5	229.1545	−0.8
1d	C₁₁H₂₀DN₂O₃ ⁺	230.1610	230.1608	−0.7	230.1603	−2.7	n		n
2	C₈H₁₂NO₃ ⁺	170.0812	170.0812	0.2	170.0814	1.2	170.0813	0.8	170.0814	1.4
2d	C₈H₁₁DNO₃ ⁺	171.0875	171.0878	1.8	171.0874	−0.1	n		n
3	C₇H₁₂NO₂ ⁺	142.0863	142.0863	0.1	142.0864	1.1	142.0864	0.6	142.0865	1.5
3d	C₇H₁₁DNO₂ ⁺	143.0925	143.0928	1.7	143.0925	−0.1	n		n
4	C₇H₁₂NO⁺	126.0913	126.0913	−0.5	126.0915	1.0	126.0914	0.4	126.0915	1.3
4d	C₇H₁₁DNO⁺	127.0976	127.0977	0.6	127.0976	−0.1	n		n
5	C₇H₁₀NO⁺	124.0757	124.0757	−0.1	124.0758	0.9	124.0757	0.3	124.0758	1.0
6	C₆H₁₂NO⁺	114.0913	114.0914	0.4	114.0914	0.9	114.0914	0.3	114.0916	1.8
6d	C₆H₁₁DNO⁺	115.0976	115.0981	4.0	115.0975	−1.0	n		n
7	C₅H₈NO₂ ⁺	114.0550	114.0549	−0.4	114.0550	0.7	114.0550	0.0	114.0550	0.1
7d	C₅H₇DNO₂ ⁺	115.0612	115.0613	0.9	115.0612	−0.4	n		n
8	C₆H₁₀N⁺	96.0808	96.0804	−4.0	96.0806	−1.5	96.0806	−2.0	96.0809	1.4
9	C₄H₈N⁺	70.0651	70.0650	−1.6	70.0651	−0.7	70.0651	−1.1	70.0651	−0.1
9d	C₄H₇DN⁺	71.0714	71.0714	0.0	71.0713	−1.7	n		n

n not measured

^aIn ppm