| SpectraBase Spectrum ID |
9HElvaq7GcG |
| Name |
HexCer 19:3;2O/42:3;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1099.899049090 u |
| Formula |
C67H121NO10 |
| InChI |
InChI=1S/C67H121NO10/c1-3-5-7-9-11-13-15-16-30-34-37-41-45-49-53-60(70)59(58-77-67-66(75)65(74)64(73)61(57-69)78-67)68-62(71)54-50-46-42-38-35-31-28-26-24-22-20-18-17-19-21-23-25-27-29-32-36-40-44-48-52-56-76-63(72)55-51-47-43-39-33-14-12-10-8-6-4-2/h13,15,18-21,34,37,49,53,59-61,64-67,69-70,73-75H,3-12,14,16-17,22-33,35-36,38-48,50-52,54-58H2,1-2H3,(H,68,71)/b15-13+,20-18-,21-19-,37-34+,53-49+ |
| InChIKey |
FKFGFMMCNHMDAZ-PMHSRWBLNA-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/CCCCCCCCCCCC(=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 |
