Table S6.

Optimized MRM parameters for analysis of free and conjugated acyl acids

Compound	Q1, m/z	Q3, m/z	DT, ms	DP	CE	CXP
IAA1	174	130	30	−35	−15	−9
IAA2	174	128	30	−35	−28	−9
IAA‐Asp1	289	132	30	−55	−24	−10
IAA‐Asp2	289	88	30	−55	−35	−10
PAA1	135	91	30	−23	−12	−5
PAA2	135	45	30	−23	−16	−5
PAA‐Asp1	250	132	30	−48	−23	−9
PAA‐Asp2	250	88	30	−48	−34	−9
SA1	137	93	30	−45	−25	−8
SA2	137	65	30	−45	−40	−8
SA‐Asp1	252	215.4	30	−31	−13	−10
SA‐Asp2	252	136	30	−45	−24	−8
BA1	121	77	30	−40	−16	−4
BA2	121	93	30	−40	−20	−4
BA‐Asp1	236	120	30	−40	−25	−4
BA‐Asp2	236	192	30	−40	−20	−4

CE, collision energy; CXP, collision cell exit potential; DP, declustering potential of turbo ion spray source; DT, dwell time monitoring each MRM transition; Q1, selected m/z of the first quadrupole; Q3, selected m/z of the third quadrupole.