| SpectraBase Spectrum ID |
KLVRIelW4yF |
| Name |
HexCer 22:0;2O/18:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide hydroxyfatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
799.653733441 u |
| Formula |
C46H89NO9 |
| InChI |
InChI=1S/C46H89NO9/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-39(49)38(37-55-46-44(53)43(52)42(51)41(36-48)56-46)47-45(54)40(50)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h14,16,38-44,46,48-53H,3-13,15,17-37H2,1-2H3,(H,47,54)/b16-14- |
| InChIKey |
KIFVZIXXQJWPHS-PEZBUJJGNA-N |
| Ion Polarity |
N |
| 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+CH3COO]- |
| SMILES |
CCCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCC\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
