TABLE 1.
HPLC RT and MS conditions for 60 BAs (39 unconjugated, 9 conjugated with glycine, 1 sulfated, and 11 conjugated with taurine)
| BA Number | BA Name | Abbreviation | RT (min) | Q1 | Q3 | DP (V) | CE (eV) | ISs |
| m/z | ||||||||
| 1 | Ursocholanic acid | 18.3 | 359.3 | 359.3 | −150 | −10 | D4-CA | |
| 2 | 5-Cholenic acid-3β-ol | 5-CholA | 12.9 | 373.3 | 373.3 | −150 | −10 | D4-CA |
| 3 | Lithocholenic acid | 13.1 | 373.3 | 373.3 | −150 | −10 | D4-CA | |
| 4 | Dehydrolithocholic acid | Dehydro-LCA | 13.4 | 373.3 | 373.3 | −150 | −10 | D4-CA |
| 5 | Isolithocholic acid | Iso-LCA | 13.2 | 375.3 | 375.3 | −150 | −10 | D4-LCA |
| 6 | Lithocholic acid | LCA | 13.6 | 375.3 | 375.3 | −150 | −10 | D4-LCA |
| 7 | 23-Nordeoxycholic acid | 23-Nor-DCA | 11.7 | 377.3 | 377.3 | −150 | −10 | D4-CA |
| 8 | 9(11),(5β)-Cholenic acid-3α-ol-12-one | 10.0 | 387.3 | 387.3 | −150 | −10 | D4-CA | |
| 9 | 3,12-Diketocholanic acid | 3,12-Diketo-CA | 10.2 | 387.3 | 387.3 | −150 | −10 | D4-CA |
| 10 | 3,7-Diketocholanic acid | 3,7-Diketo-CA | 10.1 | 387.3 | 387.3 | −150 | −10 | D4-CA |
| 11 | 3,6-Diketocholanic acid | 3,6-Diketo-CA | 10.1 | 387.3 | 387.3 | −150 | −10 | D4-CA |
| 12 | 5α-Cholanic acid-3,6-dione | 10.1 | 387.3 | 387.3 | −150 | −10 | D4-CA | |
| 13 | 6-Ketolithocholic acid | 6-Keto-LCA | 10.0 | 389.3 | 389.3 | −160 | −10 | D4-CA |
| 14 | 7-Ketolithocholic acid | 7-Keto-LCA | 10.4 | 389.3 | 389.3 | −160 | −10 | D4-CA |
| 15 | 5α-Cholanic acid-3α-ol-6-one | 10.5 | 389.3 | 389.3 | −160 | −10 | D4-CA | |
| 16 | 12-Ketolithocholic acid | 12-Keto-LCA | 10.7 | 389.3 | 389.3 | −160 | −10 | D4-CA |
| 17 | Apocholic acid | Apo-CA | 11.8 | 389.3 | 389.3 | −160 | −10 | D4-CA |
| 18 | 3-Ketodeoxycholic acid | 3-Keto-DCA | 12.0 | 389.3 | 389.3 | −160 | −10 | D4-CA |
| 19 | 3-Ketochenodeoxycholic acid | 3-Keto-CDCA | 12.0 | 389.3 | 389.3 | −160 | −10 | D4-CA |
| 20 | Murideoxycholic acid | MDCA | 9.0 | 391.3 | 391.3 | −150 | −10 | D4-DCA |
| 21 | Ursodeoxycholic acid | UDCA | 9.7 | 391.3 | 391.3 | −150 | −10 | D4-DCA |
| 22 | Hyodeoxycholic acid | HDCA | 10.3 | 391.3 | 391.3 | −150 | −10 | D4-CDCA |
| 23 | 5β-Cholanic acid-3β,12α-diol | 5β-ChoA | 10.9 | 391.3 | 391.3 | −150 | −10 | D4-CDCA |
| 24 | Chenodeoxycholic acid | CDCA | 12.4 | 391.3 | 391.3 | −150 | −10 | D4-CDCA |
| 25 | Deoxycholic acid | DCA | 12.5 | 391.3 | 391.3 | −150 | −10 | D4-DCA |
| 26 | 7α,12α-Dihydroxy-5β-cholan-24-oic acid | 13.0 | 391.3 | 391.3 | −150 | −10 | D4-DCA | |
| 27 | Dehydrocholic acid | Dehydro-CA | 5.8 | 401.3 | 401.3 | −140 | −10 | D4-CA |
| 28 | 7,12-Diketolithocholic acid | 7,12-Diketo-LCA | 5.9 | 403.3 | 403.3 | −150 | −10 | D4-CA |
| 29 | 6,7-Diketolithocholic acid | 6,7-Diketo-LCA | 10.4 | 403.3 | 403.3 | −150 | −10 | D4-CA |
| 30 | 12-Ketochenodeoxycholic acid | 12-Keto-CDCA | 7.7 | 405.3 | 405.3 | −160 | −10 | D4-CA |
| 31 | 7-Ketodeoxycholic acid | 7-Keto-DCA | 8.0 | 405.3 | 405.3 | −160 | −10 | D4-CA |
| 32 | Takeda ketol | TK | 8.4 | 405.3 | 405.3 | −160 | −10 | D4-CA |
| 33 | 3-Dehydrocholic acid | 3-Dehydro-CA | 9.4 | 405.3 | 405.3 | −160 | −10 | D4-CA |
| 34 | Ursocholic acid | UCA | 6.6 | 407.3 | 407.3 | −155 | −10 | D4-CA |
| 35 | α-Muricholic acid | α-MCA | 8.0 | 407.3 | 407.3 | −155 | −10 | D4-CA |
| 36 | ω-Muricholic acid | ω-MCA | 8.0 | 407.3 | 407.3 | −155 | −10 | D4-CA |
| 37 | β-Muricholic acid | β-MCA | 8.5 | 407.3 | 407.3 | −155 | −10 | D4-CA |
| 38 | Hyocholic acid | HCA | 9.6 | 407.3 | 407.3 | −155 | −10 | D4-CA |
| 39 | Cholic acid | CA | 10.6 | 407.3 | 407.3 | −155 | −10 | D4-CA |
| 40 | Glycoursocholanic acid | GUCA | 16.1 | 416.3 | 74.0 | −130 | −63 | D4-GCA |
| 41 | Glycolithocholic acid | GLCA | 12.4 | 432.3 | 74.0 | −120 | −65 | D4-GLCA |
| 42 | Glycoursodeoxycholic acid | GUDCA | 7.0 | 448.3 | 74.0 | −130 | −75 | D4-GUDCA |
| 43 | Glycohyodeoxycholic acid | GHDCA | 7.4 | 448.3 | 74.0 | −130 | −75 | D4-GUDCA |
| 44 | Glycochenodeoxycholic acid | GCDCA | 10.4 | 448.3 | 74.0 | −130 | −75 | D4-GCDCA |
| 45 | Glycodeoxycholic acid | GDCA | 10.9 | 448.3 | 74.0 | −130 | −75 | D4-GDCA |
| 46 | Lithocholic acid 3-sulfate | LCA 3-sulfate | 11.8 | 455.3 | 97.0 | −140 | −92 | D4-TLCA |
| 47 | Glycodehydrocholic acid | GDHCA | 3.0 | 458.3 | 74.0 | −120 | −64 | D4-GCA |
| 48 | Glycohyocholic acid | GHCA | 6.7 | 464.3 | 74.0 | −140 | −76 | D4-GCA |
| 49 | Glycocholic acid | GCA | 8.2 | 464.3 | 74.0 | −140 | −76 | D4-GCA |
| 50 | Taurolithocholic acid | TLCA | 11.9 | 482.3 | 80.0 | −160 | −120 | D4-TLCA |
| 51 | Tauroursodeoxycholic acid | TUDCA | 5.8 | 498.3 | 80.0 | −160 | −120 | D4-TUDCA |
| 52 | Taurohyodeoxycholic acid | THDCA | 6.1 | 498.3 | 80.0 | −160 | −120 | D4-TUDCA |
| 53 | Taurochenodeoxycholic acid | TCDCA | 9.2 | 498.3 | 80.0 | −160 | −120 | D4-TCDCA |
| 54 | Taurodeoxycholic acid | TDCA | 9.9 | 498.3 | 80.0 | −160 | −120 | D4-TDCA |
| 55 | Taurodehydrocholic acid | TDHCA | 1.8 | 508.3 | 80.0 | −170 | −120 | D4-TCA |
| 56 | Tauro-α-muricholic acid | T-α-MCA | 3.7 | 514.3 | 80.0 | −170 | −120 | D4-TCA |
| 57 | Tauro-ω-muricholic acid | T-ω-MCA | 3.7 | 514.3 | 80.0 | −170 | −120 | D4-TCA |
| 58 | Tauro-β-muricholic acid | T-β-MCA | 4.0 | 514.3 | 80.0 | −170 | −120 | D4-TCA |
| 59 | Taurohyocholic acid | THCA | 5.3 | 514.3 | 80.0 | −170 | −120 | D4-TCA |
| 60 | Taurocholic acid | TCA | 7.1 | 514.3 | 80.0 | −170 | −120 | D4-TCA |
MS optimizing conditions for the 60 BAs, RT, and ISs used for quantification. CE, collision energy; DP, declustering potential; Q1, precursor ion; Q3, product ion.