Table 1.
FAB mass spectrala peaks for ATP and 2-thio-substituted analogues
| Compoundb | Formula | lntearal Massc | found: Low Resolutiond (unless noted) |
|---|---|---|---|
| 1 | C10H14N5O13P3Na2 | 551.0 | 572 (M−H2+Na), 550 (M−H), 528 (M-Na), 506 (M+H-Na2), 448 (M−H-PO3), 301, 279 |
| 5b | C11H16N5O13P3SNa2 | 596.9 | 596 (M−H), 574 (M-Na), 552 (M+H-Na2), 528, 494, 472 |
| 6b | C16H28N5O13P3S | 623.1 | 622 (M−H), 542 (M−H3-PO3) |
| Accurate mass calc: for C16H27N5O13P3S = 622.0539, found 622.0594 | |||
| 7b | C16H26N5O13P3S | 621.0 | 620 (M−H), 540 (M−H2-PO3) |
| 8b | C17H22N5O13P3S | 629.0 | 628 (M−H), 538 (M-Bz+) |
| 9b | C18H24N5O13P3S | 643.0 | 664, 642 (M−H), 562 (M−H2-PO3), 538 |
| 10b | C15H24N5O13P3S | 607.0 | 606 (M−H), 538, 526 (M−H2-PO3) |
| 11b | C16H26N5O13P3S | 621.0 | 642 (M−H2+Na), 620 (M−H), 540 (M−H2-PO3) |
| Accurate mass calc: for C16H25N5O13P3S = 620.0382, found 620.0384 | |||
| 12b | C13H19N6O13P3S | 592.0 | 591 (M−H), 538 |
| 13b | C17H27N6O13P3S | 648.1 | 669 (M−H2+Na), 647 (M−H), 567 (M−H2-PO3), 538 |
| Accurate mass calc: for C17H26N6O13P3S = 647.0491, found 647.0486 | |||
| 14b | C16H26N5O15P3S | 653.0 | 674 (M−H2+Na), 652 (M−H), 572 (M−H2-PO3), 538 |
a
Accurate mass (using fast atom bombardment in the negative ion mode) was measured on a JEOL SX102 high resolution mass spectrometer, using a glycerol matrix
b
Compound provided as triethylamine salts, unless noted. The triethylamine salt form was not observed in m. s. Where applicable, the 2-substituent is indicated in brackets.
c
The formula given as free acid (H4), unless noted.
d
Most intense peaks are in bold type. The fragment peak at mass 538 corresponds to 2-thiolate-ATP.
e
Disodium salt.