| SpectraBase Spectrum ID |
BUP1SXCSrHP |
| Name |
HexCer 38:5;3O(FA 16:1) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
999.773848575 u |
| Formula |
C60H105NO10 |
| InChI |
InChI=1S/C60H105NO10/c1-3-5-7-9-11-13-14-24-28-32-36-40-44-48-56(65)69-49-45-41-37-33-29-26-23-21-19-17-15-16-18-20-22-25-27-31-35-39-43-47-55(64)61-52(53(63)46-42-38-34-30-12-10-8-6-4-2)51-70-60-59(68)58(67)57(66)54(50-62)71-60/h4,6,12-14,26,29-30,37,41-42,46,52-54,57-60,62-63,66-68H,3,5,7-11,15-25,27-28,31-36,38-40,43-45,47-51H2,1-2H3,(H,61,64)/b6-4+,14-13-,29-26-,30-12+,41-37-,46-42+ |
| InChIKey |
KQNISJPFMWAWJI-RPBVWUQTNA-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 |
CCCCCC\C=C/CCCCCCCC(=O)OCC\C=C/C\C=C/CCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\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 |
