| SpectraBase Spectrum ID |
9PmRKo3t6H7 |
| Name |
HexCer 31:5;3O(FA 16:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
899.648648060 u |
| Formula |
C53H89NO10 |
| InChI |
InChI=1S/C53H89NO10/c1-3-5-7-9-11-13-15-17-21-25-29-33-37-41-49(58)62-42-38-34-30-26-22-19-16-18-20-24-28-32-36-40-48(57)54-45(44-63-53-52(61)51(60)50(59)47(43-55)64-53)46(56)39-35-31-27-23-14-12-10-8-6-4-2/h6-9,13-15,18,20,23,28,32,35,39,45-47,50-53,55-56,59-61H,3-5,10-12,16-17,19,21-22,24-27,29-31,33-34,36-38,40-44H2,1-2H3,(H,54,57)/b8-6+,9-7-,15-13-,20-18-,23-14+,32-28-,39-35+ |
| InChIKey |
KPKUCHQWMIOTFX-UWUNOKHFNA-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 |
CCC\C=C/C\C=C/CCCCCCCC(=O)OCCCCCCCC\C=C/C\C=C/CCC(=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 |
