| SpectraBase Spectrum ID |
2pGBA1JTzq1 |
| Name |
HexCer 29:3;2O/26:3 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
983.815319466 u |
| Formula |
C61H109NO8 |
| InChI |
InChI=1S/C61H109NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-32-34-36-38-40-42-44-46-48-50-55(64)54(53-69-61-60(68)59(67)58(66)56(52-63)70-61)62-57(65)51-49-47-45-43-41-39-37-35-33-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h16,18,22,24,28,31-32,34,40,42,48,50,54-56,58-61,63-64,66-68H,3-15,17,19-21,23,25-27,29-30,33,35-39,41,43-47,49,51-53H2,1-2H3,(H,62,65)/b18-16-,24-22-,31-28-,34-32+,42-40+,50-48+ |
| InChIKey |
QPOCKMKBUVXUSG-HDZLPEHFNA-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 |
CCCCCCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
