| SpectraBase Spectrum ID |
2Uib21zpkj1 |
| Name |
AHexCer (O-26:3)18:1;2O/20:3;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1137.914699155 u |
| Formula |
C70H123NO10 |
| InChI |
InChI=1S/C70H123NO10/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-37-40-43-46-49-52-55-58-65(75)81-68-67(77)66(76)64(59-72)80-70(68)79-60-61(62(73)56-53-50-47-44-41-38-24-21-18-15-12-9-6-3)71-69(78)63(74)57-54-51-48-45-42-39-36-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,30-31,39,42,53,56,61-64,66-68,70,72-74,76-77H,4-15,18,21-24,29,32-38,40-41,43-52,54-55,57-60H2,1-3H3,(H,71,78)/b19-16-,20-17-,27-25-,28-26-,31-30-,42-39-,56-53? |
| InChIKey |
KKEOTQXIMMRSTG-JMKHPTSNNA-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+H]+ |
| SMILES |
CCCCCCCCCCCCCC=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)CCCCC\C=C/C\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
