| SpectraBase Spectrum ID |
4fqikXMcHlx |
| Name |
HexCer 57:4;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 |
1336.149450121 u |
| Formula |
C84H153NO10 |
| InChI |
InChI=1S/C84H153NO10/c1-3-5-7-9-11-13-15-16-17-18-43-46-49-52-56-60-64-68-72-80(89)93-73-69-65-61-57-53-50-47-44-41-39-37-35-33-31-29-27-25-23-21-19-20-22-24-26-28-30-32-34-36-38-40-42-45-48-51-55-59-63-67-71-79(88)85-76(75-94-84-83(92)82(91)81(90)78(74-86)95-84)77(87)70-66-62-58-54-14-12-10-8-6-4-2/h13-15,17-20,23,25,54,66,70,76-78,81-84,86-87,90-92H,3-12,16,21-22,24,26-53,55-65,67-69,71-75H2,1-2H3,(H,85,88)/b15-13-,18-17-,20-19-,25-23-,54-14+,70-66+ |
| InChIKey |
BZTDDHSLSFLKHK-VUQAQDCANA-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/CCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
