| SpectraBase Spectrum ID |
EJhyeUCH0ic |
| Name |
HexCer 43:4;3O(FA 16:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1069.852098897 u |
| Formula |
C65H115NO10 |
| InChI |
InChI=1S/C65H115NO10/c1-3-5-7-9-11-13-14-29-33-37-41-45-49-53-61(70)74-54-50-46-42-38-34-31-28-26-24-22-20-18-16-15-17-19-21-23-25-27-30-32-36-40-44-48-52-60(69)66-57(58(68)51-47-43-39-35-12-10-8-6-4-2)56-75-65-64(73)63(72)62(71)59(55-67)76-65/h4,6-7,9,12-15,17,35,47,51,57-59,62-65,67-68,71-73H,3,5,8,10-11,16,18-34,36-46,48-50,52-56H2,1-2H3,(H,66,69)/b6-4+,9-7-,14-13-,17-15-,35-12+,51-47+ |
| InChIKey |
AYLKQROHZPSNGL-YKNJJQTBNA-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+HCOO]- |
| SMILES |
CCC\C=C/C\C=C/CCCCCCCC(=O)OCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\C |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
