| SpectraBase Spectrum ID |
1e9s3FxAtHE |
| Name |
HexCer 19:3;2O/38:3;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1043.836448833 u |
| Formula |
C63H113NO10 |
| InChI |
InChI=1S/C63H113NO10/c1-3-5-7-9-11-13-15-16-26-30-33-37-41-45-49-56(66)55(54-73-63-62(71)61(70)60(69)57(53-65)74-63)64-58(67)50-46-42-38-34-31-27-24-22-20-18-17-19-21-23-25-28-32-36-40-44-48-52-72-59(68)51-47-43-39-35-29-14-12-10-8-6-4-2/h13,15,28,30,32-33,40,44-45,49,55-57,60-63,65-66,69-71H,3-12,14,16-27,29,31,34-39,41-43,46-48,50-54H2,1-2H3,(H,64,67)/b15-13+,32-28-,33-30+,44-40-,49-45+ |
| InChIKey |
KFICUDWTPLIZFH-WNXFAPFYNA-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)OCC\C=C/C\C=C/CCCCCCCCCCCCCCCCC(=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 |
