| SpectraBase Spectrum ID |
Ktd0Ho191yv |
| Name |
HexCer 20:3;2O/34:3;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1001.789498639 u |
| Formula |
C60H107NO10 |
| InChI |
InChI=1S/C60H107NO10/c1-3-5-7-9-11-13-15-16-20-23-27-30-34-38-42-46-53(63)52(51-70-60-59(68)58(67)57(66)54(50-62)71-60)61-55(64)47-43-39-35-31-28-24-21-18-17-19-22-25-29-33-37-41-45-49-69-56(65)48-44-40-36-32-26-14-12-10-8-6-4-2/h15-17,19,25,27,29-30,42,46,52-54,57-60,62-63,66-68H,3-14,18,20-24,26,28,31-41,43-45,47-51H2,1-2H3,(H,61,64)/b16-15+,19-17-,29-25-,30-27+,46-42+ |
| InChIKey |
KAVIWCPGOSZDMJ-OMSRXZDENA-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)OCCCCC\C=C/C\C=C/CCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
