| SpectraBase Spectrum ID |
L08Ssq5k3g9 |
| Name |
HexCer 19:3;2O/44:3;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1127.930349219 u |
| Formula |
C69H125NO10 |
| InChI |
InChI=1S/C69H125NO10/c1-3-5-7-9-11-13-15-16-32-36-39-43-47-51-55-62(72)61(60-79-69-68(77)67(76)66(75)63(59-71)80-69)70-64(73)56-52-48-44-40-37-33-30-28-26-24-22-20-18-17-19-21-23-25-27-29-31-34-38-42-46-50-54-58-78-65(74)57-53-49-45-41-35-14-12-10-8-6-4-2/h13,15,17-18,21,23,36,39,51,55,61-63,66-69,71-72,75-77H,3-12,14,16,19-20,22,24-35,37-38,40-50,52-54,56-60H2,1-2H3,(H,70,73)/b15-13+,18-17-,23-21-,39-36+,55-51+ |
| InChIKey |
JRGJPDMWYVQDLB-FWXSEDNRNA-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)OCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCC(=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 |
