Table 3.

Compounds reported in the literature three or more times as being associated with ASD

Compound name & HMDB ID	Annotation levela	Raw formula	m/z [M + H]+	RT (min)	Feature ID (MZmine 2.41)	Detected by Compound Discoverer 2.1	Literature reference
Arginine	1	C6H14N4O2	175.11895	0.35	1450	ND	(Kuwabara et al. 2013; Anwar et al. 2018; Liu et al. 2019)
HMDB0000517
Aspartic acid	1	C4H7NO4	134.04478	0.41	1073	ND	(De Angelis et al. 2013; West et al. 2014; Kang et al. 2018; Liu et al. 2019; Wang et al. 2019; Rangel-Huerta et al. 2019)
HMDB0000191
Citric acid	4	C6H8O7	193.03428	0.35	1776	Yes	(Kałużna-Czaplińska 2011; West et al. 2014; Bitar et al. 2018)
HMDB0000094
Creatine	2	C4H9N3O2	132.07675	0.40	16	Yes	(Mavel et al. 2013; Lussu et al. 2017; Bitar et al. 2018)
HMDB0000064
Creatinine	2	C4H7N3O	114.06619	0.40	281	Yes	(West et al. 2014; Lussu et al. 2017; Liu et al. 2019; Chen et al. 2019)
HMDB0000562
Decanoylcarnitine	1	C17H33NO4	316.24823	6.00	3633	Yes	(Barone et al. 2018; Wang et al. 2019; Rangel-Huerta et al. 2019)
HMDB0000651
Glutamic acid	1	C5H9NO4	148.06043	0.38	136	Yes	(De Angelis et al. 2013; West et al. 2014; Lussu et al. 2017; Kang et al. 2018; Anwar et al. 2018; Bitar et al. 2018; Delaye et al. 2018; Rangel-Huerta et al. 2019)
HMDB0000148
Glutamine	2	C5H10N2O3	147.07642	0.40	107	Yes	(Kang et al. 2018; Anwar et al. 2018; Smith et al. 2019)
HMDB0000641
Glycine	3	C2H5NO2	76.03930	0.38	1177	ND	(Ming et al. 2012; Mavel et al. 2013; De Angelis et al. 2013; Lussu et al. 2017; Delaye et al. 2018; Smith et al. 2019, 2020)
HMDB0000123
Glycolic acid	-	C2H4O3	77.02332	-	ND	ND	(Emond et al. 2013; Noto et al. 2014; Chen et al. 2019)
HMDB0000115
Hippuric acid	2	C9H9NO3	180.06552	3.04	5174	ND	(Yap et al. 2010; Kałużna-Czaplińska 2011; Emond et al. 2013; Lussu et al. 2017)
HMDB0000714
Histidine	2	C6H9N3O2	156.07675	0.32	342	Yes	(Ming et al. 2012; De Angelis et al. 2013; Gevi et al. 2016)
HMDB0000177
Lactic acid	-	C3H6O3	91.03897	-	ND	ND	(Kuwabara et al. 2013; Lussu et al. 2017; Kang et al. 2018; Smith et al. 2020)
HMDB0000190
p-cresol	-	C7H8O	109.06479	-	ND	ND	(De Angelis et al. 2013; Gevi et al. 2016; Kang et al. 2018; Chen et al. 2019)
HMDB0001858
Phenylalanine	1	C9H11NO2	166.08625	1.70	594 + 5370 + 287	Yes	(De Angelis et al. 2013; Gevi et al. 2016; Wang et al. 2019)
HMDB0000159
Serine	2	C3H7NO3	106.04987	0.40	437	ND	(Ming et al. 2012; De Angelis et al. 2013; West et al. 2014; Bitar et al. 2018; Delaye et al. 2018)
HMDB0000187
Succinic acid	-	C4H6O4	119.03388	-	ND	ND	(Yap et al. 2010; Emond et al. 2013; Mavel et al. 2013; West et al. 2014; Smith et al. 2020)
HMDB0000254
Taurine	3	C2H7NO3S	126.02194	0.43	428	ND	(Yap et al. 2010; Ming et al. 2012; Kuwabara et al. 2013; Mavel et al. 2013; Lussu et al. 2017; Sharon et al. 2019)
HMDB0000251
Threonine	2	C4H9NO3	120.06552	0.40	476	ND	(Ming et al. 2012; Anwar et al. 2018; Bitar et al. 2018; Liu et al. 2019)
HMDB0000167
Tryptophan	2	C11H12N2O2	205.09715	2.53	164	Yes	(Noto et al. 2014; Gevi et al. 2016; Lussu et al. 2017; Anwar et al. 2018; Rangel-Huerta et al. 2019)
HMDB0000929
Tyrosine	1	C9H11NO3	182.08117	0.72	58	Yes	(Kang et al. 2018; Bitar et al. 2018; Wang et al. 2019)
HMDB0000158
Valine	2	C5H11NO2	118.08625	0.42	ND	Yes	(De Angelis et al. 2013; Lussu et al. 2017; Smith et al. 2019)
HMDB0000883

ND not detected

^aAnnotation level of confidence according to the Metabolomics Standards Initiative (i.e., putative annotation) (Sumner et al. 2007; Schrimpe-Rutledge et al. 2016)