| SpectraBase Spectrum ID |
BNVNDFAmrWW |
| Name |
HexCer 53:4;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 |
1266.071199799 u |
| Formula |
C79H143NO10 |
| InChI |
InChI=1S/C79H143NO10/c1-3-5-7-9-11-13-15-16-17-37-41-44-47-51-55-59-63-67-75(84)88-68-64-60-56-52-48-45-42-39-36-34-32-30-28-26-24-22-20-18-19-21-23-25-27-29-31-33-35-38-40-43-46-50-54-58-62-66-74(83)80-71(70-89-79-78(87)77(86)76(85)73(69-81)90-79)72(82)65-61-57-53-49-14-12-10-8-6-4-2/h11,13-14,16-17,20,22,26,28,49,61,65,71-73,76-79,81-82,85-87H,3-10,12,15,18-19,21,23-25,27,29-48,50-60,62-64,66-70H2,1-2H3,(H,80,83)/b13-11-,17-16-,22-20-,28-26-,49-14+,65-61+ |
| InChIKey |
NUYVNKGGHZFWMG-HCZQIJOQNA-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+HCOO]- |
| 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/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
