Table 2.

Metabolomics identifies differential metabolites between patients without allograft rejection (Grade 0 R) and patients with allograft rejection (Grade 1 R, 2 R, 3 R).

Mass (m/z)	RT (min)	Detection mode	Formula	Adduct	Compound name		p-value
					Tentative	Confirmed	Grade 0 R vs. 1 R	Grade 0 R vs. 2 R	Grade 0 R vs. 3 R
158.9788	0.53	−	C5H11AsO2	M-H20-H	Arsenobetaine		NS	<0.0001	<0.0001
			C5H5ClN2S	M-H	5-Chloro-3-cyclopropyl-1,2,4-thiadiazole
			C5H5ClN2S	M-H	2-Chloro-6-(methylsulfanyl)pyrazine
			C5H5ClN2S	M-H	4-Chloro-6-(methylsulfanyl)pyrimidine
			C5H5ClN2S	M-H	2-Chloro-4-(methylsulfanyl)pyrimidine
			C5H5ClN2S	M-H	5-Chloro-2-(methylthio)pyrimidine
			C5H5ClN2S	M-H	4-Chloro-2-methylthiopyrimidine
			C5H5ClN2S	M-H	3-Chloro-6-(methylthio)pyridazine
			C5H5ClN2S	M-H	3-Aminothiophene-2-carbonitrile hydrochloride
215.0662	0.66	−	C8H14N2O6	M-H20-H	L-beta-aspartyl-l-threonine		NS	<0.05	<0.01
			C8H14N2O6	M-H20-H	Aspartyl-threonine
			C8H14N2O6	M-H20-H	Threoninyl-aspartate
234.8864	12.95	+	C3H6S6	M+H	1,2,4,5,7,8-hexathionane		NS	NS	<0.05
			C3H6S6	M+H	1,2,3,5,6,8-Hexathionane
			C6H3Cl3O	M+K	2,4,6-trichlorophenol
			C6H3Cl3O	M+K	2,4,5-trichlorophenol
261.1311	3.35	+	C12H20O6	M+H		Glycerol tripropanoate	NS	NS	<0.05
378.2410	7.94	−	C18H40NO6P	M-H20-H	Phytosphingosine-1-p	Sphingosine 1-phosphate	<0.01	<0.0001	<0.0001
			C18H38NO5P	M-H
			C18H38NO5P	M-H	N-(1-hydroxy-2-phosphonoethyl)hexadecanimidic acid
464.3010	6.54	−	C26H43NO6	M-H	Sodium glycocholate		NS	NS	<0.05
			C26H43NO6	M-H	3a,7b,12a-trihydroxyoxocholanyl-glycine
			C26H43NO6	M-H		Glycocholic acid
476.2775	8.39	−	C23H44NO7P	M-H		LysoPE(0:0/18:2(9z,12z))	<0.05	NS	<0.01
			C23H44NO7P	M-H		LysoPE(18:2(9z,12z)/0:0)
478.2929	8.20	−	C23H46NO7P	M-H	PE(18:1(9Z)/0:0)		NS	NS	<0.01
			C23H46NO7P	M-H	Glycerophospho-N-Oleoyl Ethanolamine
			C24H39N3O4	M+FA-H	(3beta,8xi,9xi,12alpha,14xi)-3-Azido-
					7,12-dihydroxycholan-24-oic acid
			C25H41N3O6	M-H	N2-((Benzyloxy)carbonyl)-N6-(tert-butoxycarbonyl)-
					L-lysine, compound with cyclohexylamine (1:1)
			C23H46NO7P	M-H	PC(15:1(9Z)/0:0)
			C23H46NO7P	M-H	PE(18:1(9Z)/0:0)[U]
			C23H46NO7P	M-H	2,3-Dihydroxypropyl 2-[(octadec-9-enoyl)amino]
					ethyl hydrogen phosphate
			C23H46NO7P	M-H		LysoPE(0:0/18:1(9z))
			C23H46NO7P	M-H		LysoPE(18:1(11z)/0:0)
			C23H46NO7P	M-H	LysoPE(18:1(9z)/0:0)
			C23H46NO7P	M-H	LysoPE(18:1(9z)/0:0)
			C23H46NO7P	M-H		LysoPE(0:0/18:1(11z))
517.3886	9.45	−	C31H52O3	M+FA-H	Soyasapogenol D		<0.05	NS	<0.05
			C31H52O3	M+FA-H	[2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-
					3,4-dihydrochromen-6-yl] acetate
			C32H54O5	M-H	Ganoderiol c
526.3133	8.36	−	C23H48NO7P	M+FA-H	LysoPC(15:0)		NS	NS	<0.01
			C23H48NO7P	M+FA-H	LysoPE(0:0/18:0)
			C23H48NO7P	M+FA-H	LysoPE(18:0/0:0)
			C24H48NO7P	M+FA-H	LysoPC(16:1(9z))
			C24H48NO7P	M+FA-H	PE(19:1(9z)/0:0)
			C24H48NO7P	M+FA-H	(2-aminoethoxy)[(2 R)-3-hydroxy-2-[(9Z)-nonadec-
					9-enoyloxy]propoxy]phosphinic acid
			C25H50NO9P	M-H	PE(10:0/10:0(3-oh))
			C25H50NO9P	M-H	PE(10:0(3-oh)/10:0)
588.3301	8.40	−	C28H50NO7P	M+FA-H	LysoPC(20:4(5z,8z,11z,14z))		NS	NS	<0.05
			C28H50NO7P	M+FA-H	LysoPC(20:4(8z,11z,14z,17z))
606.3011	8.20	−	C31H41N7O6	M-H		chymostatin	NS	NS	<0.001
			C28H52NO12P	M-H20-H	2-amino-3-{[(2 R)-3-[(3-hydroxydecanoyl)oxy]-2-
					[(3-hydroxydodecanoyl)oxy]propyl phosphonato]oxy}propanoate
			C28H52NO12P	M-H20-H	2-amino-3-{[(2 R)-2-[(3-hydroxydecanoyl)oxy]-3-
					[(3-hydroxydodecanoyl)oxy]propyl phosphonato]oxy}propanoate
749.5389	10.33	+	C40H77O10P	M+H	PG(18:1(9z)/16:0)		NS	NS	<0.05
			C40H77O10P	M+H	PG(18:1(11z)/16:0)
			C40H77O10P	M+H	PG(18:0/16:1(9z))
			C40H77O10P	M+H	PG(16:1(9z)/18:0)
			C40H77O10P	M+H	PG(16:0/18:1(9z))
			C40H77O10P	M+H	PG(16:0/18:1(11z))

RT, retention time.