| SpectraBase Spectrum ID |
FodAdyWsm19 |
| Name |
HexCer 41:4;3O(FA 18:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1069.852098897 u |
| Formula |
C65H115NO10 |
| InChI |
InChI=1S/C65H115NO10/c1-3-5-7-9-11-13-14-15-26-30-33-37-41-45-49-53-61(70)74-54-50-46-42-38-34-31-28-25-23-21-19-17-16-18-20-22-24-27-29-32-36-40-44-48-52-60(69)66-57(58(68)51-47-43-39-35-12-10-8-6-4-2)56-75-65-64(73)63(72)62(71)59(55-67)76-65/h4,6,11-13,15,18,20,26,35,47,51,57-59,62-65,67-68,71-73H,3,5,7-10,14,16-17,19,21-25,27-34,36-46,48-50,52-56H2,1-2H3,(H,66,69)/b6-4+,13-11-,20-18-,26-15-,35-12+,51-47+ |
| InChIKey |
BGKIYTZSBOWPDF-AVUMCGIINA-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/CCCCCCCC(=O)OCCCCCCCCCCCCCC\C=C/CCCCCCCCCCC(=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 |
