| SpectraBase Spectrum ID |
7bI3e4yHX3r |
| Name |
HexCer 61:5;3O(FA 17:0) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1338.165100185 u |
| Formula |
C84H155NO10 |
| InChI |
InChI=1S/C84H155NO10/c1-3-5-7-9-11-13-15-17-46-50-54-58-62-66-70-77(87)76(75-94-84-83(92)82(91)81(90)78(74-86)95-84)85-79(88)71-67-63-59-55-51-47-44-42-40-38-36-34-32-30-28-26-24-22-20-19-21-23-25-27-29-31-33-35-37-39-41-43-45-49-53-57-61-65-69-73-93-80(89)72-68-64-60-56-52-48-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,50,54,66,70,76-78,81-84,86-87,90-92H,3-12,14,16-18,21-22,24,26-49,51-53,55-65,67-69,71-75H2,1-2H3,(H,85,88)/b15-13+,20-19-,25-23-,54-50+,70-66+ |
| InChIKey |
XZOSSQXIMJCYJE-FLDRBCRFNA-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 |
CCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
