| SpectraBase Spectrum ID |
7952O0MPkSN |
| Name |
Aloin |
| CAS Registry Number |
1415-73-2 |
| Collision Energy |
30 eV |
| Copyright |
Copyright © 2012-2025 Herbert Oberacher. All Rights Reserved. |
| Exact Mass |
418.126382279 u |
| Formula |
C21H22O9 |
| InChI |
InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2 |
| InChIKey |
AFHJQYHRLPMKHU-UHFFFAOYSA-N |
| Instrument Name |
QStar XL, AB Sciex |
| Ion Polarity |
P |
| Ionization Type |
ESI+ |
| Molecular Weight |
418.398 g/mol |
| Nominal Mass |
418 u |
| Precursor Ion |
[M+H]+ |
| Precursor m/z |
419.134 |
| SMILES |
OC=1C2=C(C(C=3C=C(CO)C=C(C3C2=O)O)C2OC(C(O)C(O)C2O)CO)C=CC1 |
| Selected Ion Charge |
1 |
| Source of Spectrum |
Herbert Oberacher, Institute of Legal Medicine, Innsbruck/Austria |
| Spectrum Type |
ms2 |
| Synonyms |
1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one |
| Technique |
Q-TOF |
| Wiley ID |
MSforID_+_42.5 |
