| SpectraBase Spectrum ID |
A0sXYB1EAS5 |
| Name |
HexCer 19:3;2O/54:3;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1268.086849863 u |
| Formula |
C79H145NO10 |
| InChI |
InChI=1S/C79H145NO10/c1-3-5-7-9-11-13-15-16-42-46-49-53-57-61-65-72(82)71(70-89-79-78(87)77(86)76(85)73(69-81)90-79)80-74(83)66-62-58-54-50-47-43-40-38-36-34-32-30-28-26-24-22-20-18-17-19-21-23-25-27-29-31-33-35-37-39-41-44-48-52-56-60-64-68-88-75(84)67-63-59-55-51-45-14-12-10-8-6-4-2/h13,15,17,19,23,25,46,49,61,65,71-73,76-79,81-82,85-87H,3-12,14,16,18,20-22,24,26-45,47-48,50-60,62-64,66-70H2,1-2H3,(H,80,83)/b15-13+,19-17-,25-23-,49-46+,65-61+ |
| InChIKey |
HMEBWKUMJBAPSU-SQIHCFMINA-N |
| Ion Polarity |
P |
| 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+H]+ |
| SMILES |
CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCC\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 |
