| SpectraBase Spectrum ID |
7rMk9WZXleg |
| Name |
HexCer 38:3;2O/18:5 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
993.799669401 u |
| Formula |
C62H107NO8 |
| InChI |
InChI=1S/C62H107NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-39-41-43-45-47-49-51-56(65)55(54-70-62-61(69)60(68)59(67)57(53-64)71-62)63-58(66)52-50-48-46-44-42-40-37-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,35-37,41-44,48-51,55-57,59-62,64-65,67-69H,3-5,7,9-11,13,15-17,19-34,38-40,45-47,52-54H2,1-2H3,(H,63,66)/b8-6-,14-12-,36-35+,37-18-,43-41+,44-42-,50-48-,51-49+ |
| InChIKey |
VPMNSXZTRLQLEZ-KDUATFJUNA-N |
| Ion Polarity |
P |
| 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 |
CCCCCCCCCCCCCCCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
