| SpectraBase Spectrum ID |
13QwyTRQK9A |
| Name |
HexCer 51:4;3O(FA 21:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1252.055549734 u |
| Formula |
C78H141NO10 |
| InChI |
InChI=1S/C78H141NO10/c1-3-5-7-9-11-13-15-16-17-18-37-40-43-46-50-54-58-62-66-74(83)87-67-63-59-55-51-47-44-41-38-35-33-31-29-27-25-23-21-19-20-22-24-26-28-30-32-34-36-39-42-45-49-53-57-61-65-73(82)79-70(69-88-78-77(86)76(85)75(84)72(68-80)89-78)71(81)64-60-56-52-48-14-12-10-8-6-4-2/h13-15,17-18,23,25,29,31,48,60,64,70-72,75-78,80-81,84-86H,3-12,16,19-22,24,26-28,30,32-47,49-59,61-63,65-69H2,1-2H3,(H,79,82)/b15-13-,18-17-,25-23-,31-29-,48-14+,64-60+ |
| InChIKey |
OZHBSLAYCZBCSO-TYAXWINGNA-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\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCOC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
