| SpectraBase Spectrum ID |
3VO6r4wC93I |
| Name |
HexCer 61:5;3O(FA 21:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1390.196400314 u |
| Formula |
C88H159NO10 |
| InChI |
InChI=1S/C88H159NO10/c1-3-5-7-9-11-13-15-17-19-20-45-48-52-56-60-64-68-72-76-84(93)97-77-73-69-65-61-57-53-49-46-43-41-39-37-35-33-31-29-27-25-23-21-22-24-26-28-30-32-34-36-38-40-42-44-47-51-55-59-63-67-71-75-83(92)89-80(79-98-88-87(96)86(95)85(94)82(78-90)99-88)81(91)74-70-66-62-58-54-50-18-16-14-12-10-8-6-4-2/h13-16,19-22,25,27,54,58,70,74,80-82,85-88,90-91,94-96H,3-12,17-18,23-24,26,28-53,55-57,59-69,71-73,75-79H2,1-2H3,(H,89,92)/b15-13-,16-14+,20-19-,22-21-,27-25-,58-54+,74-70+ |
| InChIKey |
FDJYTUBHOGOTFU-VEPZEAKJNA-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 |
CCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
