. Author manuscript; available in PMC: 2025 Oct 22.

Published in final edited form as: Environ Sci Technol. 2025 Apr 10;59(15):7561–7573. doi: 10.1021/acs.est.4c13093

Table 1.

PAH-TPs tentatively identified with the NTA workflow. Literature matches indicate reports of the exact compound or structurally similar compound. All matches of a structurally similar compound are specified in more detail in the discussion. SL = Suspect List.

PAH-TP Label	PAH-TP Compound Name	Chemical Formula	Annotation Source	Confidence Level	Literature Matches
F1	2-Hydroxyfluorene	C₁₃H₁₀O	SL: Reference Standard	Level 2a	^54-57
F2	9-Fluorenone	C₁₃H₈O	SL: Reference Standard	Level 2a	^56,58-60
F3	1-Carboxyfluorene	C₁₄H₁₀O₂	SL: Reference Standard	Level 2a	^61,62
F4	?,?-Dihydroxyfluorene	C₁₃H₁₀O₂	SL: Predicted Theoretical TP	Level 2b	^55,63
F5	?,?,?-Trihydroxyfluorene	C₁₃H₁₀O₃	SL: Predicted Theoretical TP	Level 2b	N/A
F6	?-Carboxy-?-Hydroxyfluorene	C₁₄H₁₀O₃	Non-Targeted Tools	Level 2b	^62,64,65
F7	?-hydroxy-?H-fluoren-?-yl hydrogen sulfate	C₁₃H₁₀O₅S	Non-Targeted Tools	Level 3	N/A
F8	(?S,?S)-?,?-dihydroxy-?,?-dihydro-?H-fluoren-?-yl hydrogen sulfate	C₁₃H₁₂O₆S	Non-Targeted Tools	Level 3	N/A
P1	1-Hydroxyphenanthrene	C₁₄H₁₀O	SL: Reference Standard	Level 2a	^25,66,67
P2	Diphenic acid	C₁₄H₁₀O₄	SL: Reference Standard	Level 2a	^61,68-71
P3	3,4-Benzocoumarin	C₁₃H₈O₂	SL: Reference Standard	Level 2a	^72-74
P4	9-Hydroxyphenanthrene	C₁₄H₁₀O	SL: Reference Standard/Open-Source Library	Level 2a	^25,66,75,76
AP1	?,?'-((?E,?Z)-naphthalene-?,-diylidene) diacetic acid	C₁₄H₁₀O₄	SL: Predicted Theoretical TP	Level 2b	^72,77-79
A1	1-Hydroxyanthraquinone	C₁₄H₈O₃	SL: Reference Standard/Open-Source Library	Level 2a	²⁶
A2	2-Hydroxyanthraquinone	C₁₄H₈O₃	SL: Reference Standard/Open-Source Library	Level 2a	⁸⁰
A3	1,2-Dihydroxyanthraquinone	C₁₄H₈O₄	SL: Reference Standard	Level 2a	⁸¹

Compound names that are not bolded were compounds that were detected in the previous study. Bolded compound names were tentatively identified for the first time in the present study.