| SpectraBase Spectrum ID |
6ljFqvd9NJ9 |
| Name |
Ursodeoxycholic acid |
| CAS Registry Number |
128-13-2 |
| Collision Energy |
50 eV |
| Copyright |
Copyright © 2012-2025 Herbert Oberacher. All Rights Reserved. |
| Exact Mass |
392.292659764 u |
| Formula |
C24H40O4 |
| InChI |
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15?,16-,17?,18?,19?,20+,22?,23+,24-/m1/s1 |
| InChIKey |
RUDATBOHQWOJDD-ZAXPUSGHSA-N |
| Instrument Name |
QStar XL, AB Sciex |
| Ion Polarity |
N |
| Ionization Type |
ESI- |
| Molecular Weight |
392.580 g/mol |
| Nominal Mass |
392 u |
| Precursor Ion |
[M-H]- |
| Precursor m/z |
391.285 |
| SMILES |
O[C@@]1(C2C([C@@]3(C(C[C@](O)(CC3)[H])C1)C)CC[C@]1(C2CCC1[C@@](CCC(O)=O)(C)[H])C)[H] |
| Selected Ion Charge |
-1 |
| Source of Spectrum |
Herbert Oberacher, Institute of Legal Medicine, Innsbruck/Austria |
| Spectrum Type |
ms2 |
| Synonyms |
(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid |
| Technique |
Q-TOF |
| Wiley ID |
MSforID_-_157.7 |
