| SpectraBase Compound ID | 8acL7LAtO1Z |
|---|---|
| InChI | InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m1/s1 |
| InChIKey | GVGYEFKIHJTNQZ-UHFFFAOYSA-N |
| Mol Weight | 289.33 g/mol |
| Molecular Formula | C16H19NO4 |
| Exact Mass | 289.131408 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Gf9yp529KWB |
|---|---|
| Name | Benzoylecgonine |
| CAS Registry Number | 519-09-5 |
| Collision Energy | 10 eV |
| Copyright | Copyright © 2012-2025 Herbert Oberacher. All Rights Reserved. |
| Exact Mass | 289.131408092 u |
| Formula | C16H19NO4 |
| InChI | InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19) |
| InChIKey | GVGYEFKIHJTNQZ-UHFFFAOYSA-N |
| Instrument Name | QStar XL, AB Sciex |
| Ion Polarity | P |
| Ionization Type | ESI+ |
| Molecular Weight | 289.331 g/mol |
| Nominal Mass | 289 u |
| Precursor Ion | [M+H]+ |
| Precursor m/z | 290.139 |
| SMILES | OC(=O)C1[C@]2(N([C@](CC2)(CC1OC(=O)C1=CC=CC=C1)[H])C)[H] |
| Selected Ion Charge | 1 |
| Source of Spectrum | Herbert Oberacher, Institute of Legal Medicine, Innsbruck/Austria |
| Spectrum Type | ms2 |
| Synonyms | 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid |
| Technique | Q-TOF |
| Wiley ID | MSforID_+_95.1 |