Table 2 List of molecules from the standards dataset and top candidates from MAW

Precursor mass [m/z]	Retention time [s]	Molecular formula	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

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