| SpectraBase Spectrum ID |
ICHPPGFAT54 |
| Name |
Aristolochic acid I |
| CAS Registry Number |
61117-05-3 |
| Collision Energy |
45 eV |
| Copyright |
Copyright © 2012-2025 Herbert Oberacher. All Rights Reserved. |
| Exact Mass |
341.053551691 u |
| Formula |
C17H11NO7 |
| InChI |
InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20) |
| InChIKey |
BBFQZRXNYIEMAW-UHFFFAOYSA-N |
| Instrument Name |
QStar XL, AB Sciex |
| Ion Polarity |
N |
| Ionization Type |
ESI- |
| Molecular Weight |
341.275 g/mol |
| Nominal Mass |
341 u |
| Precursor Ion |
[M-H]- |
| Precursor m/z |
340.046 |
| SMILES |
OC(=O)C=1C=2C(=C3C(=CC2N(=O)=O)C(OC)=CC=C3)C=2OCOC2C1 |
| Selected Ion Charge |
-1 |
| Source of Spectrum |
Herbert Oberacher, Institute of Legal Medicine, Innsbruck/Austria |
| Spectrum Type |
ms2 |
| Synonyms |
8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid |
| Technique |
Q-TOF |
| Wiley ID |
MSforID_-_23.8 |
