Name | LC Rt | Full-MSa | Type of Ion | Exact Mass Differenceb | Elemental Composition | Mass Shift (Metabolite–Parent Compound) | Fragments Observed in MS/MS | Number of Exchangeable Protonsc | |
---|---|---|---|---|---|---|---|---|---|
[M+H]+ | [M+Na]+ | ||||||||
min | m/z | mDa | Da | m/z | |||||
Mavoglurant | 59.6 | 336 | [M+Na]+ | +2.5 | C19H23NO3 | — | 264, 236, 221, 218, 208, 206, 193, 191, 178, 165, 153, 141,128, 115, 105, 91, 77 | 2 | 1 |
314 | [M+H]+ | +1.4 | |||||||
(296) | [M+H]+-H2O | −1.2 | |||||||
M1 (diastereomer) | 53.5 | 368 | [M+K]+ | +2.9 | C19H23NO4 | +16 | 262, 244, 234, 219, 204, 191, 178,165, 152, 128, 115, 105, 91, 77 | ND | 2 |
352 | [M+Na]+ | +3.8 | |||||||
312 | [M+H]+-H2O | +0.8 | |||||||
(294) | [M+H]+-2 H2O | +1.3 | |||||||
M2 (Diastereomer) | 53.1 | 368 | [M+K]+ | +2.6 | C19H23NO4 | +16 | 262, 244, 234, 219, 204, 191, 178,165, 152, 128, 115, 105, 91, 77 | ND | 2 |
352 | [M+Na]+ | +3.2 | |||||||
312 | [M+H]+-H2O | +2.5 | |||||||
(294) | [M+H]+-2 H2O | +1.7 | |||||||
M3 | 49.2 | 352 | [M+Na]+ | +1 | C19H23NO4 | +16 | 280, 252, 237, 222, 209, 195, 181, 171, 165, 159, 152, 145, 128, 121, 117, 115, 105, 91, 77 | ND | 2 |
330 | [M+H]+ | +3.4 | |||||||
(312) | [M+H]+-H2O | +0.1 | |||||||
M5 | 46.1 | 512 | [M+Na]+ | +1.1 | C25H31NO9 | +176 | 268, 264, 236, 221, 218, 206, 193, 191, 178, 165, 153, 141, 128, 115, 105, 91, 77 | ND | 4 |
490 | [M+H]+ | ND | |||||||
(296) | [M+H]+-H2O-Gluc | +0.9 | |||||||
M6 | 45.0 | 366 | [M+Na]+ | +2 | C19H21NO5 | +30 | 308, 294, 280, 276, 266, 251, 248, 238, 220, 204, 191, 178, 165, 159, 152, 141, 135, 128, 115, 107, 105, 91, 77 | 3 | 2 |
344 | [M+H]+ | +2.7 | |||||||
(326) | [M+H]+-H2O | +1.9 | |||||||
M7 | 43.1 | 368 | [M+K]+ | +4.1 | C19H23NO4 | +16 | 312, 294, 266, 262, 237, 234, 219, 203, 191, 178, 165, 153, 141, 128, 115, 91, 77 | 3 | 2 |
352 | [M+Na]+ | +3.8 | |||||||
330 | [M+H]+ | +2.9 | |||||||
(312) | [M+H]+-H2O | +1.9 | |||||||
M12 | 62.7 | 366 | [M+K]+ | −0.3 | C19H21NO4 | +14 | 235, 207, 192, 178, 165, 152, 129, 119, 115, 105, 91 | NA | NA |
350 | [M+Na]+ | −4.4 | |||||||
345 | [M+NH4]+ | −1.9 | |||||||
328 | [M+H]+ | −2.6 | |||||||
310 | [M+H]+-H2O | −2.3 | |||||||
(253) | [M+H]+-75 | −2.7 | |||||||
M13 | 12.9 | (302) | [M+H]+ | +0.9 | C17H19NO4 | −12 | 284, 266, 238, 223, 210, 198, 178, 165, 152, 133, 127, 115, 105, 77 | 5 | ND |
284 | [M+H]+-H2O | +0.7 | |||||||
266 | [M+H]+-2H2O | +0.8 | |||||||
M14 | 12.9 | (352) | [M+H]+ | −0.2 | C17H21NO5S | +38 | 334, 254, 239, 226, 211, 195, 186, 171, 165, 146, 134, 128, 121, 91, 77 | 4 | ND |
334 | [M+H]+-H2O | +0.5 | |||||||
254 | [M+H]+-H2O-SO3 | +1.5 | |||||||
M15 | 16.2 | (286) | [M+H]+ | −3.3 | C17H19NO3 | −28 | 268, 252, 238, 226, 222, 200, 194, 192, 178, 165, 152, 128, 115, 105, 91, 77 | 4 | ND |
268 | [M+H]+-H2O | −1.2 | |||||||
M16 | 20.6 | (272) | [M+H]+ | +1.8 | C17H21NO2 | −42 | 254, 238, 226, 224, 210, 196, 186, 171, 160, 152, 146, 128, 121, 119, 115, 105, 91, 77 | 4 | ND |
254 | [M+H]+-H2O | −1.2 | |||||||
M17 | 21.4 | 544 | [M+Na]+ | −3.8 | C25H31NO11 | +208 | 310, 282, 278, 235, 223, 207, 191, 170, 115 | 7 | 6 |
(522) | [M+H]+ | +5.4 | |||||||
504 | [M+H]+-H2O | +1.4 | |||||||
486 | [M+H]+-2H2O | −2.5 | |||||||
M18 | 27.5 | 386 | [M+K]+ | +1.7 | C19H25NO5 | +34 | 312, 280, 252, 237, 222, 209, 195, 181, 165, 158, 153, 145, 128, 121, 117, 115, 105, 91, 77 | ND | 3 |
370 | [M+Na]+ | +4.8 | |||||||
348 | [M+H]+ | +2.5 | |||||||
(330) | [M+H]+-H2O | +1.6 | |||||||
312 | [M+H]+-2H2O | +1.8 | |||||||
M19 | 30.2 | 473 | [M+Na]+ | +3.7 | C21H26N2O7S | +137 | 401, 373, 308, 276, 248, 233, 220, 203, 189, 178, 165, 152, 129, 105, 91 | 4 | 3 |
(451) | [M+H]+ | 0.0 | |||||||
433 | [M+H]+-H2O | −0.6 | |||||||
M20 | 30.2 | 544 | [M+K]+ | +0.3 | C25H31NO10 | +192 | 488, 312, 284, 280, 252, 237, 225, 222, 209, 195, 129, 121, 117, 105, 91 | 6 | 5 |
528 | [M+Na]+ | +2.8 | |||||||
523 | [M+NH4]+ | +3 | |||||||
(506) | [M+H]+ | +1.8 | |||||||
488 | [M+H]+-H2O | −1.8 | |||||||
M21 | 30.2 | 542 | [M+Na]+ | +1.8 | C25H29NO11 | +206 | 326, 308, 294, 276, 266, 251, 248, 233, 222, 205, 178, 167, 129,115, 88, 79 | 6 | 5 |
(520) | [M+H]+ | +3.1 | |||||||
502 | [M+H]+-H2O | +2.7 | |||||||
484 | [M+H]+-2H2O | +7.1 | |||||||
344 | [M+H]+-Gluc | +1.4 | |||||||
M22 | 30.8 | 528 | [M+Na]+ | −0.2 | C25H31NO10 | +192 | 312, 294, 280, 266, 262, 242, 234, 219, 207, 191, 178, 165, 141, 128, 115, 105, 91, 88 | ND | 5 |
(506) | [M+H]+ | +5.5 | |||||||
312 | [M+H]+-H2O-Gluc | +4.2 | |||||||
M23 | 35.2 | 384 | [M+K]+ | +1.7 | C19H23NO5 | +32 | 328, 310, 282, 278, 250, 235, 223, 207, 202, 191, 165, 152, 128, 115, 105, 91, 79 | ND | ND |
368 | [M+Na]+ | +2.4 | |||||||
(346) | [M+H]+ | ND | |||||||
328 | [M+H]+-H2O | +1.8 | |||||||
310 | [M+H]+-2H2O | +0.5 | |||||||
M24 | 35.2 | 439 | [M+K]+ | +0.8 | C21H24N2O6 | +87 | 308, 280, 276, 248, 233, 221, 203., 191, 178, 165, 152, 129, 115, 91, 79 | 4 | 3 |
423 | [M+Na]+ | +2.1 | |||||||
418 | [M+NH4]+ | +0.2 | |||||||
(401) | [M+H]+ | +1.7 | |||||||
383 | [M+H]+-H2O | −1.5 | |||||||
M25 | 37.3 | (256) | [M+H]+ | −1.6 | C17H21NO | −58 | 238, 222, 208, 193, 178, 170, 165, 153, 141, 132, 128, 115, 105, 91, 77 | 3 | ND |
238 | [M+H]+-H2O | −0.2 | |||||||
M26 | 37.3 | 410 | [M+H]+ | −2.1 | C19H23NO7S | +96 | 312, 280, 252, 237, 203, 191, 165, 149, 128 | 3 | 2 |
(392) | [M+H]+-H2O | −3.5 | |||||||
M27 | 38.1 | 382 | [M+Na]+ | −2.1 | C19H21NO6 | +46 | 306, 292, 277, 252, 246, 237, 231, 218, 202, 189, 178, 165, 131, 115, 77 | ND | 3 |
360 | [M+H]+ | ND | |||||||
(324) | [M+H]+-2H2O | −2 | |||||||
306 | [M+H]+-3H2O | −2.6 | |||||||
M28 | 40.3 | 398 | [M+Na]+ | +0.6 | C19H21NO7 | +62 | 358, 283, 265, 237, 219, 209, 191, 178, 165, 152, 144, 131, 115, 91, 85 | 5 | 4 |
376 | [M+H]+ | −2.8 | |||||||
(358) | [M+H]+-H2O | −0.5 | |||||||
M29 | 45.6 | 528 | [M+Na]+ | +1.8 | C25H31NO10 | +192 | 219, 204, 191, 178, 165, 152, 128, 115, 93, 77 | ND | 5 |
(312) | [M+H]+-H2O-Gluc | −3.8 | |||||||
294 | [M+H]+-2H2O-Gluc | −0.7 | |||||||
M30 | 54.6 | 384 | [M+K]+ | +1 | C19H23NO5 | +32 | 278, 253, 250, 235, 225, 207, 192, 178, 165, 129, 119, 115, 105, 91, 79 | ND | 3 |
368 | [M+Na]+ | +1.6 | |||||||
346 | [M+H]+ | +1.3 | |||||||
(328) | [M+H]+-H2O | +1.1 | |||||||
M31 | 55.2 | 396 | [M+K]+ | −3.2 | C20H23NO5 | +44 | 308, 280, 276, 265, 248, 233, 221, 205, 191, 178, 165, 149, 128, 105, 115, 91 | NA | NA |
380 | [M+Na]+ | −4.1 | |||||||
358 | [M+H]+ | −2.3 | |||||||
340 | [M+H]+-H2O | −2.7 |
LC, liquid chromatography; NA, not assessed; ND, not detected; Rt, chromatographic retention time.
↵a Mass (m/z) used for ms/ms fragmentation are shown in parentheses.
↵b Exact mass difference of the measured mass [M+H]+ to the theoretical exact mass.
↵c Mass shift (Da) upon hydrogen–deuterium exchange.