| SpectraBase Compound ID | IAhEprxDK9T |
|---|---|
| InChI | InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18?/m1/s1 |
| InChIKey | UNBRKDKAWYKMIV-RMAOKOMNSA-N |
| Mol Weight | 339.44 g/mol |
| Molecular Formula | C20H25N3O2 |
| Exact Mass | 339.194677 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7iRnCjvuJRB |
|---|---|
| Name | Methylergonovine |
| CAS Registry Number | 113-42-8 |
| Collision Energy | 20 eV |
| Copyright | Copyright © 2012-2025 Herbert Oberacher. All Rights Reserved. |
| Exact Mass | 339.194677055 u |
| Formula | C20H25N3O2 |
| InChI | InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18?/m1/s1 |
| InChIKey | UNBRKDKAWYKMIV-RMAOKOMNSA-N |
| Instrument Name | QStar XL, AB Sciex |
| Ion Polarity | P |
| Ionization Type | ESI+ |
| Molecular Weight | 339.439 g/mol |
| Nominal Mass | 339 u |
| Precursor Ion | [M+H]+ |
| Precursor m/z | 340.202 |
| SMILES | N(C([C@]1(CN(C2CC=3C=4C(NC3)=CC=CC4C2=C1)C)[H])=O)[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_+_557.3 |