| SpectraBase Spectrum ID |
2SVxJ6s2TCC |
| Name |
HexCer 54:5;3O(FA 20:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1278.071199799 u |
| Formula |
C80H143NO10 |
| InChI |
InChI=1S/C80H143NO10/c1-3-5-7-9-11-13-14-15-16-38-42-45-48-52-56-60-64-68-76(85)89-69-65-61-57-53-49-46-43-40-37-35-33-31-29-27-25-23-21-19-17-18-20-22-24-26-28-30-32-34-36-39-41-44-47-51-55-59-63-67-75(84)81-72(73(83)66-62-58-54-50-12-10-8-6-4-2)71-90-80-79(88)78(87)77(86)74(70-82)91-80/h4,6,11-13,15-17,19,23,25,50,62,66,72-74,77-80,82-83,86-88H,3,5,7-10,14,18,20-22,24,26-49,51-61,63-65,67-71H2,1-2H3,(H,81,84)/b6-4+,13-11-,16-15-,19-17-,25-23-,50-12+,66-62+ |
| InChIKey |
LQVBSQVHUYJLQE-UNVPDMNRNA-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 |
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\C |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
