| SpectraBase Spectrum ID |
7Zkd74Iean6 |
| Name |
HexCer 61:5;3O(FA 22:0) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1408.243350507 u |
| Formula |
C89H165NO10 |
| InChI |
InChI=1S/C89H165NO10/c1-3-5-7-9-11-13-15-17-19-20-42-46-49-53-57-61-65-69-73-77-85(94)98-78-74-70-66-62-58-54-50-47-44-41-39-37-35-33-31-29-27-25-23-21-22-24-26-28-30-32-34-36-38-40-43-45-48-52-56-60-64-68-72-76-84(93)90-81(80-99-89-88(97)87(96)86(95)83(79-91)100-89)82(92)75-71-67-63-59-55-51-18-16-14-12-10-8-6-4-2/h14,16,21-22,25,27,55,59,71,75,81-83,86-89,91-92,95-97H,3-13,15,17-20,23-24,26,28-54,56-58,60-70,72-74,76-80H2,1-2H3,(H,90,93)/b16-14+,22-21-,27-25-,59-55+,75-71+ |
| InChIKey |
DXZUTYGWCNLFKF-SOMYRXQANA-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 |
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCC\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\CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
