| SpectraBase Spectrum ID |
9IBpJBpzQZc |
| Name |
HexCer 53:4;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 |
1280.086849863 u |
| Formula |
C80H145NO10 |
| InChI |
InChI=1S/C80H145NO10/c1-3-5-7-9-11-13-15-16-17-18-39-42-45-48-52-56-60-64-68-76(85)89-69-65-61-57-53-49-46-43-40-37-35-33-31-29-27-25-23-21-19-20-22-24-26-28-30-32-34-36-38-41-44-47-51-55-59-63-67-75(84)81-72(71-90-80-79(88)78(87)77(86)74(70-82)91-80)73(83)66-62-58-54-50-14-12-10-8-6-4-2/h13-15,17-18,21,23,27,29,50,62,66,72-74,77-80,82-83,86-88H,3-12,16,19-20,22,24-26,28,30-49,51-61,63-65,67-71H2,1-2H3,(H,81,84)/b15-13-,18-17-,23-21-,29-27-,50-14+,66-62+ |
| InChIKey |
SNBUQEBYBKAMMP-IYIROLMINA-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/CCCCCCCCCCCCCOC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
