| SpectraBase Spectrum ID |
LL4QltXpwLP |
| Name |
HexCer 61:5;3O(FA 20:0) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1380.212050378 u |
| Formula |
C87H161NO10 |
| InChI |
InChI=1S/C87H161NO10/c1-3-5-7-9-11-13-15-17-19-43-47-51-55-59-63-67-71-75-83(92)96-76-72-68-64-60-56-52-48-45-42-40-38-36-34-32-30-28-26-24-22-20-21-23-25-27-29-31-33-35-37-39-41-44-46-50-54-58-62-66-70-74-82(91)88-79(78-97-87-86(95)85(94)84(93)81(77-89)98-87)80(90)73-69-65-61-57-53-49-18-16-14-12-10-8-6-4-2/h14,16,20-21,24,26,53,57,69,73,79-81,84-87,89-90,93-95H,3-13,15,17-19,22-23,25,27-52,54-56,58-68,70-72,74-78H2,1-2H3,(H,88,91)/b16-14+,21-20-,26-24-,57-53+,73-69+ |
| InChIKey |
BCFYVMLAZXZHJW-MDJDQGIENA-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 |
CCCCCCCCCCCCCCCCCCCC(=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 |
