| SpectraBase Compound ID | IOVYnspNw8C |
|---|---|
| InChI | InChI=1S/C54H94O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-52(55)56-47-38-40-53(6)46(42-47)34-35-48-50-37-36-49(54(50,7)41-39-51(48)53)44(5)32-33-45(9-2)43(3)4/h21-22,32-34,43-45,47-51H,8-20,23-31,35-42H2,1-7H3/b22-21-,33-32? |
| InChIKey | TVJKHORYSLGNNT-OKNVWAFDNA-N |
| Mol Weight | 775.3 g/mol |
| Molecular Formula | C54H94O2 |
| Exact Mass | 774.725382 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Kt2pciZUCC2 |
|---|---|
| Name | SE 29:2/25:1 |
| Classification | Sterol Lipids [ST] |
| Comments | Stigmasterol ester |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 774.725382265 u |
| Formula | C54H94O2 |
| InChI | InChI=1S/C54H94O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-52(55)56-47-38-40-53(6)46(42-47)34-35-48-50-37-36-49(54(50,7)41-39-51(48)53)44(5)32-33-45(9-2)43(3)4/h21-22,32-34,43-45,47-51H,8-20,23-31,35-42H2,1-7H3/b22-21-,33-32? |
| InChIKey | TVJKHORYSLGNNT-OKNVWAFDNA-N |
| Ion Polarity | P |
| Literature Reference | Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI | https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion | [M+NH4]+ |
| SMILES | CCCCCCCCCCCCC\C=C/CCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)C=CC(CC)C(C)C |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |