| SpectraBase Spectrum ID |
CDmbMy1RNZj |
| Name |
HexCer 18:3;3O/35:1;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
991.805148704 u |
| Formula |
C59H109NO10 |
| InChI |
InChI=1S/C59H109NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-52(63)58(68)60-50(49-69-59-57(67)56(66)55(65)53(48-61)70-59)54(64)51(62)46-44-42-40-38-36-16-14-12-10-8-6-4-2/h4,6,12,14,23-24,38,40,50-57,59,61-67H,3,5,7-11,13,15-22,25-37,39,41-49H2,1-2H3,(H,60,68)/b6-4+,14-12+,24-23-,40-38+ |
| InChIKey |
ASRPMKGCMMREFM-VPWQUCQJNA-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 |
CCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC\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 |
