| SpectraBase Spectrum ID |
3GKervf3Dwm |
| Name |
HexCer 39:5;3O(FA 15:1) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
999.773848575 u |
| Formula |
C60H105NO10 |
| InChI |
InChI=1S/C60H105NO10/c1-3-5-7-9-11-13-15-28-32-36-40-44-48-56(65)69-49-45-41-37-33-29-26-24-22-20-18-16-17-19-21-23-25-27-31-35-39-43-47-55(64)61-52(51-70-60-59(68)58(67)57(66)54(50-62)71-60)53(63)46-42-38-34-30-14-12-10-8-6-4-2/h6,8,11,13-14,26,29-30,37,41-42,46,52-54,57-60,62-63,66-68H,3-5,7,9-10,12,15-25,27-28,31-36,38-40,43-45,47-51H2,1-2H3,(H,61,64)/b8-6+,13-11-,29-26-,30-14+,41-37-,46-42+ |
| InChIKey |
IBKFCHNYCMMXBJ-HYAQIATGNA-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/CCCCCCCC(=O)OCC\C=C/C\C=C/CCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
