| SpectraBase Spectrum ID |
1Hzhg8LPPFi |
| Name |
HexCer 20:2;2O/31:3;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
961.758198511 u |
| Formula |
C57H103NO10 |
| InChI |
InChI=1S/C57H103NO10/c1-3-5-7-9-11-13-15-17-18-20-23-27-31-35-39-43-50(60)49(48-67-57-56(65)55(64)54(63)51(47-59)68-57)58-52(61)44-40-36-32-28-24-21-19-22-26-30-34-38-42-46-66-53(62)45-41-37-33-29-25-16-14-12-10-8-6-4-2/h21,23-24,27,32,36,39,43,49-51,54-57,59-60,63-65H,3-20,22,25-26,28-31,33-35,37-38,40-42,44-48H2,1-2H3,(H,58,61)/b24-21-,27-23+,36-32-,43-39+ |
| InChIKey |
FKUVCJZKZJILMP-XNUCAJFVNA-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 |
CCCCCCCCCCCCCCC(=O)OCCCCCCCC\C=C/C\C=C/CCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
