| SpectraBase Compound ID | ESHPo2hFdHe |
|---|---|
| InChI | InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15+,16+,17-,18?,19-,20+,21+,22+,23-,24+,25-/m1/s1 |
| InChIKey | SQMGCPHFHQGPIF-JIOYIOPFSA-N |
| Mol Weight | 499.6 g/mol |
| Molecular Formula | C25H41NO9 |
| Exact Mass | 499.278132 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7mn3f5KyelK |
|---|---|
| Name | Aconine |
| CAS Registry Number | 509-20-6 |
| Collision Gas | N2 |
| Comments | FTMS + p ESI d Full ms2 [email protected] [50.00-635.00] |
| Copyright | Copyright © 2018-2025 Wiley-VCH GmbH. All Rights Reserved. |
| Formula | C32H46NO10 |
| InChI | InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15+,16+,17-,18?,19-,20+,21+,22+,23-,24+,25-/m1/s1 |
| InChIKey | SQMGCPHFHQGPIF-JIOYIOPFSA-N |
| Inlet Type | UHPLC |
| Instrument Name | Thermo Fisher Q Exactive Orbitrap |
| Ion Polarity | P |
| Ionization Type | HESI |
| Precursor Ion | [M+H]+ |
| SMILES | O[C@]1([C@@]([C@]2(C[C@@]3([C@@]([C@]1([C@@]1(C4N(C[C@]5([C@]([C@@]34[C@](C[C@]5(O)[H])(OC)[H])([C@]1(OC)[H])[H])COC)CC)[H])O)([C@]2(O)[H])[H])[H])O)(OC)[H])[H] |
| Sample Comments | The MMHW Reference Handbook is attached to Record #1, under the Attachments tab. Refer to this reference for the sample preparation procedure and abbreviations, as well as other relevant information pertaining to this database. |
| Selected Ion Charge | 1 |
| Source of Spectrum | Maurer/Meyer/Helfer/Weber c/o Saarland University Homburg/Saar |
| Spectrum Type | ms2 |
| Technique | HCD |