| SpectraBase Spectrum ID |
3zItd6gyTlw |
| Name |
Raffinose |
| CAS Registry Number |
512-69-6 |
| Collision Energy |
15 eV |
| Copyright |
Copyright © 2012-2025 Herbert Oberacher. All Rights Reserved. |
| Exact Mass |
504.169034934 u |
| Formula |
C18H32O16 |
| InChI |
InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16?,17?,18+/m1/s1 |
| InChIKey |
MUPFEKGTMRGPLJ-BQCSWRFHSA-N |
| Instrument Name |
QStar XL, AB Sciex |
| Ion Polarity |
N |
| Ionization Type |
ESI- |
| Molecular Weight |
504.438 g/mol |
| Nominal Mass |
504 u |
| Precursor Ion |
[M-H]- |
| Precursor m/z |
503.162 |
| SMILES |
O[C@@]1([C@](O[C@@](OC2O[C@](COC3O[C@](CO)([C@@]([C@@]([C@]3(O)[H])(O)[H])(O)[H])[H])([C@]([C@@]([C@]2(O)[H])(O)[H])(O)[H])[H])([C@]1(O)[H])CO)(CO)[H])[H] |
| Selected Ion Charge |
-1 |
| Source of Spectrum |
Herbert Oberacher, Institute of Legal Medicine, Innsbruck/Austria |
| Spectrum Type |
ms2 |
| Synonyms |
(3R,4S,5R,6R)-2-[[(2R,3S,4S,5R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Technique |
Q-TOF |
| Wiley ID |
MSforID_-_132.2 |
