| SpectraBase Spectrum ID |
1vlYjsCKOdj |
| Name |
HexCer 13:2;2O/30:3 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
817.643168757 u |
| Formula |
C49H87NO8 |
| InChI |
InChI=1S/C49H87NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-45(53)50-42(43(52)38-36-34-32-12-10-8-6-4-2)41-57-49-48(56)47(55)46(54)44(40-51)58-49/h10,12,14-15,17-18,20-21,36,38,42-44,46-49,51-52,54-56H,3-9,11,13,16,19,22-35,37,39-41H2,1-2H3,(H,50,53)/b12-10+,15-14-,18-17-,21-20-,38-36+ |
| InChIKey |
BZJZFDDEZVNZFK-KUTQWHKWNA-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 |
CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
