| SpectraBase Spectrum ID |
rNF9SRPeJ0 |
| Name |
HexCer 58:4;3O(FA 20:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1336.149450121 u |
| Formula |
C84H153NO10 |
| InChI |
InChI=1S/C84H153NO10/c1-3-5-7-9-11-13-15-16-17-41-45-48-52-56-60-64-68-72-80(89)93-73-69-65-61-57-53-49-46-43-40-38-36-34-32-30-28-26-24-22-20-18-19-21-23-25-27-29-31-33-35-37-39-42-44-47-51-55-59-63-67-71-79(88)85-76(75-94-84-83(92)82(91)81(90)78(74-86)95-84)77(87)70-66-62-58-54-50-14-12-10-8-6-4-2/h11,13,16-19,22,24,50,54,66,70,76-78,81-84,86-87,90-92H,3-10,12,14-15,20-21,23,25-49,51-53,55-65,67-69,71-75H2,1-2H3,(H,85,88)/b13-11-,17-16-,19-18-,24-22-,54-50+,70-66+ |
| InChIKey |
OVQHNQLRWYVWRV-DQMXHSKLNA-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 |
CCCCCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
