| SpectraBase Spectrum ID |
1jytaSVShYL |
| Name |
HexCer 18:0;3O/20:2;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
785.601697867 u |
| Formula |
C44H83NO10 |
| InChI |
InChI=1S/C44H83NO10/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-37(48)43(53)45-35(34-54-44-42(52)41(51)40(50)38(33-46)55-44)39(49)36(47)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,35-42,44,46-52H,3-10,12,14-16,19-34H2,1-2H3,(H,45,53)/b13-11-,18-17- |
| InChIKey |
OCKWXPUUNNIFRW-BCTRXSSUNA-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-H]- |
| SMILES |
CCCCCCCCCCCCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
