| SpectraBase Spectrum ID |
8RcypqMKPIh |
| Name |
HexCer 30:3;3O(FA 21:0) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
963.773848575 u |
| Formula |
C57H105NO10 |
| InChI |
InChI=1S/C57H105NO10/c1-3-5-7-9-11-13-14-15-16-17-18-19-22-25-29-33-37-41-45-53(62)66-46-42-38-34-30-26-23-20-21-24-28-32-36-40-44-52(61)58-49(50(60)43-39-35-31-27-12-10-8-6-4-2)48-67-57-56(65)55(64)54(63)51(47-59)68-57/h21,24,32,36,39,43,49-51,54-57,59-60,63-65H,3-20,22-23,25-31,33-35,37-38,40-42,44-48H2,1-2H3,(H,58,61)/b24-21-,36-32-,43-39+ |
| InChIKey |
BWWUZIJCQXGLHD-NYKMGDNLNA-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 |
CCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC\C=C/C\C=C/CCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
