| SpectraBase Spectrum ID |
6mS1wMJE64G |
| Name |
HexCer 50:5;3O(FA 16:1) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1167.961649348 u |
| Formula |
C72H129NO10 |
| InChI |
InChI=1S/C72H129NO10/c1-3-5-7-9-11-13-14-36-40-44-48-52-56-60-68(77)81-61-57-53-49-45-41-38-35-33-31-29-27-25-23-21-19-17-15-16-18-20-22-24-26-28-30-32-34-37-39-43-47-51-55-59-67(76)73-64(65(75)58-54-50-46-42-12-10-8-6-4-2)63-82-72-71(80)70(79)69(78)66(62-74)83-72/h4,6,12-14,19,21,25,27,42,54,58,64-66,69-72,74-75,78-80H,3,5,7-11,15-18,20,22-24,26,28-41,43-53,55-57,59-63H2,1-2H3,(H,73,76)/b6-4+,14-13-,21-19-,27-25-,42-12+,58-54+ |
| InChIKey |
KIBXTKSBYJDGPR-KIEMPYRONA-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 |
CCCCCC\C=C/CCCCCCCC(=O)OCCCCCCCCCCC\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 |
