| SpectraBase Compound ID | GiVZ8KD43qZ |
|---|---|
| InChI | InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19?/m1/s1 |
| InChIKey | KPJZHOPZRAFDTN-DALSXFDMSA-N |
| Mol Weight | 353.47 g/mol |
| Molecular Formula | C21H27N3O2 |
| Exact Mass | 353.210327 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LYNJBBBZvcp |
|---|---|
| Name | Methysergide |
| CAS Registry Number | 361-37-5 |
| Collision Energy | 50 eV |
| Copyright | Copyright © 2012-2025 Herbert Oberacher. All Rights Reserved. |
| Exact Mass | 353.210327119 u |
| Formula | C21H27N3O2 |
| InChI | InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19?/m1/s1 |
| InChIKey | KPJZHOPZRAFDTN-DALSXFDMSA-N |
| Instrument Name | QStar XL, AB Sciex |
| Ion Polarity | P |
| Ionization Type | ESI+ |
| Molecular Weight | 353.466 g/mol |
| Nominal Mass | 353 u |
| Precursor Ion | [M+H]+ |
| Precursor m/z | 354.218 |
| SMILES | N(C(=O)[C@]1(CN(C2C(C3=C4C(C2)=CN(C4=CC=C3)C)=C1)C)[H])[C@](CO)(CC)[H] |
| Selected Ion Charge | 1 |
| Source of Spectrum | Herbert Oberacher, Institute of Legal Medicine, Innsbruck/Austria |
| Spectrum Type | ms2 |
| Technique | Q-TOF |
| Wiley ID | MSforID_+_561.10 |