Fragmentation patterns (m/z ratios) of tacrolimus primary metabolites from Fig. 3 and comparison with that of tacrolimus
Numbers in bold are the base peaks. Numbers in parentheses are the relative abundance of the corresponding fragment compared with the base peak (percentage).
Fragment | Tacrolimus | Met—Fig 2B 13-DMT(1) | Met—Fig 2B 13-DMT(2) | Met—Fig 2C 15-DMT | Met—Fig 2D 31-DMT | Met—Fig 2E 12-HT |
|---|---|---|---|---|---|---|
| M + Na+ | 826.3 (13.9) | 812.4 (4.0) | 812.6 (10.8) | 812.6 (42.0) | 812.5 (100) | 842.6 (93.6) |
| M + Na+-H2O | 808.3 (7.9) | 794.6 (0.1) | 794.4 (0.9) | 794.2 (10.9) | 794.3 (12.7) | 824.4 (8.1) |
| M + Na+-C6H9NO | 715.4 (0.9) | 701.5 (0.2) | 701.2 (0.5) | 701.0 (10.4) | 701.4 (9.7) | 730.9 (6.1) |
| M + Na+-C6H9NO-H2O | 697.3 (6.4) | 683.7 (2.6) | 683.3 (6.7) | 683.6 (12.3) | 683.4 (9.2) | 713.5 (15.8) |
| M + Na+-C6H9NO-2H2O | 679.3 (9.3) | 665.6 (1.4) | 665.5 (6.3) | 665.5 (16.1) | 665.1 (8.0) | 695.5 (4.2) |
| M + Na+-C6H9NO-CO2 | 671.3 (3.0) | 657.1 (2.9) | 657.1 (4.9) | 657.5 (13.0) | 657.5 (6.5) | 687.2 (13.8) |
| M + Na+-C6H9NO-CO2-H2O | 653.4 (15.1) | 639.4 (4.7) | 639.7 (1.7) | 639.5 (14.9) | 639.3 (18.9) | 669.4 (12.7) |
| M + Na+-C6H9NO-CO2-2H2O | 635.4 (19.4) | 621.5 (2.9) | 621.4 (2.5) | 621.3 (41.9) | 621.3 (10.9) | 651.5 (1.0) |
| M + Na+-C6H9NO-CO2-H2O-C2H4 | 625.5 (41.8) | 611.5 (10.4) | 611.5 (14.0) | 611.4 (26.9) | 611.3 (25.3) | 641.4 (0.2) |
| M + Na+-C13H22O2* | 616.2 (58.2) | 602.2 (12.6) | 602.4 (18.2) | 602.3 (100) | 616.2 (61.4) | 632.3 (83.4) |
| M + Na+-C12H19NO5 | 569.3 (5.1) | 555.5 (45.6) | 555.2 (64.7) | 555.4 (5.0) | N.D. | N.D. |
| M + Na+-C6H9NO-C13H22O2* | 505.3 (26.2) | 491.2 (4.9) | 491.2 (8.5) | 491.2 (64.2) | 505.5 (15.8) | 521.2 (53.9) |
| M + Na+-C6H9NO-C13H22O2*-H2O | 487.1 (75.7) | 473.2 (14.9) | 473.1 (40.9) | 473.3 (88.5) | 487.4 (12.6) | 503.1 (48.9) |
| M + Na+-C6H9NO-C13H22O2*-H2O-C2H4 | 459.3 (18.2) | 445.2 (7.2) | 445.2 (22.6) | 445.3 (19.2) | 459.4 (9.8) | 475.1 (100) |
| M + Na+-C6H9NO-C13H22O2*-H2O-CO2 | 443.2 (79.9) | 429.3 (6.8) | 429.4 (7.6) | 429.3 (48.7) | 443.3 (15.5) | 459.0 (8.5) |
| M + Na+-C6H9NO-C13H22O2*-H2O-C2H4-CO2 | 415.1 (100) | 401.2 (37.8) | 401.2 (20.8) | 401.3 (49.6) | 415.0 (24.5) | 431.0 (3.5) |
| M + Na+-C6H9NO-C13H22O2*-H2O-C2H4-CO2-CO | 387.2 (35.1) | 373.3 (9.9) | 373.3 (13.5) | 373.3 (18.6) | 387.3 (16.4) | 403.3 (37.6) |
| M + Na+-C12H19NO5-C13H22O2* | 359.3 (5.5) | 345.2 (100) | 345.2 (100) | 344.9 (10.6) | N.D. | N.D. |
N.D., not detected.
↵* For 31-DMT, this fragment is C12H20O2 (-196).