Table 2.

List of molecules from the standards dataset and top candidates from MAW

Precursor mass [m/z]	Retention time [s]	Molecular formula	Molecular structure	Chemical class	Name of the compound	Rank
204.123	148.99	C9H17NO4		Fatty acyls	Acetyl-l-Carnitine	1
232.154	102.83	C11H21NO4		Fatty acyls	Butanoyl-l-Carnitine	1
166.053	203.69	C5H11NO3S		Carboxylic acids and derivatives	Methionine Sulfoxide	1
130.086	131.48	C6H11NO2		Carboxylic acids and derivatives	Pipecolic Acid	1
246.170	87.76	C12H23NO4		Fatty acyls	Isovaleryl-l-Carnitine	2
218.138	123.34	C10H20NO4 +		Fatty acyls	Propanoyl-l-Carnitine	1
118.085	145.57	C5H11NO2		Carboxylic acids and derivatives	Betaine (annotated: Trimethylglycine)	1
154.018	155.28	C3H9NO4S		Organic sulfonic acids and derivatives	Cysteinolic acid	3
203.150	348.67	C8H18N4O2		Carboxylic acids and derivatives	N,N-dimethyl arginine	1

The precursor mass [m/z] and retention time [s] represent the mass of the precursor ions given in mass-to-charge ratio and the median retention time of the precursor ion given in seconds, respectively. The given ranks are from MAW