| SpectraBase Compound ID | B0K0wpt307h |
|---|---|
| InChI | InChI=1S/C56H98O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-50(57)61-39-49-51(58)52(59)53(60)54(63-49)62-44-34-36-55(6)43(38-44)30-31-45-47-33-32-46(56(47,7)37-35-48(45)55)41(5)28-29-42(9-2)40(3)4/h28-30,40-42,44-49,51-54,58-60H,8-27,31-39H2,1-7H3 |
| InChIKey | NMMYECPNMQDAEK-UHFFFAOYNA-N |
| Mol Weight | 883.4 g/mol |
| Molecular Formula | C56H98O7 |
| Exact Mass | 882.731255 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 1DsC31a3bzu |
|---|---|
| Name | ST 29:2;O;Hex;FA 21:0 |
| Classification | Sterol Lipids [ST] |
| Comments | Acylhexosyl stigmasterol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 882.731255489 u |
| Formula | C56H98O7 |
| InChI | InChI=1S/C56H98O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-50(57)61-39-49-51(58)52(59)53(60)54(63-49)62-44-34-36-55(6)43(38-44)30-31-45-47-33-32-46(56(47,7)37-35-48(45)55)41(5)28-29-42(9-2)40(3)4/h28-30,40-42,44-49,51-54,58-60H,8-27,31-39H2,1-7H3 |
| InChIKey | NMMYECPNMQDAEK-UHFFFAOYNA-N |
| Ion Polarity | N |
| 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+CH3COO]- |
| SMILES | CCCCCCCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)C=CC(CC)C(C)C)C(O)C(O)C1O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |