| SpectraBase Compound ID | 4PVPxWTVA5U |
|---|---|
| InChI | InChI=1S/C70H117NO10/c1-4-7-10-13-16-19-22-24-26-28-30-31-32-33-34-36-38-40-43-46-49-52-55-58-65(75)81-68-67(77)66(76)64(59-72)80-70(68)79-60-61(62(73)56-53-50-47-44-41-21-18-15-12-9-6-3)71-69(78)63(74)57-54-51-48-45-42-39-37-35-29-27-25-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,24-27,30-31,35,37,42,45,51,53-54,56,61-64,66-68,70,72-74,76-77H,4-7,9-10,12-15,18,21-23,28-29,32-34,36,38-41,43-44,46-50,52,55,57-60H2,1-3H3,(H,71,78)/b11-8-,19-16-,20-17-,26-24-,27-25-,31-30-,37-35-,45-42-,54-51-,56-53? |
| InChIKey | FARFOMPMXSIFGN-WITQFYJGNA-N |
| Mol Weight | 1132.7 g/mol |
| Molecular Formula | C70H117NO10 |
| Exact Mass | 1131.867749 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | G99SrdkmUqG |
|---|---|
| Name | AHexCer (O-26:3)16:1;2O/22:6;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1131.867748961 u |
| Formula | C70H117NO10 |
| InChI | InChI=1S/C70H117NO10/c1-4-7-10-13-16-19-22-24-26-28-30-31-32-33-34-36-38-40-43-46-49-52-55-58-65(75)81-68-67(77)66(76)64(59-72)80-70(68)79-60-61(62(73)56-53-50-47-44-41-21-18-15-12-9-6-3)71-69(78)63(74)57-54-51-48-45-42-39-37-35-29-27-25-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,24-27,30-31,35,37,42,45,51,53-54,56,61-64,66-68,70,72-74,76-77H,4-7,9-10,12-15,18,21-23,28-29,32-34,36,38-41,43-44,46-50,52,55,57-60H2,1-3H3,(H,71,78)/b11-8-,19-16-,20-17-,26-24-,27-25-,31-30-,37-35-,45-42-,54-51-,56-53? |
| InChIKey | FARFOMPMXSIFGN-WITQFYJGNA-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+HCOO]- |
| SMILES | CCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)NC(=O)C(O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |