| SpectraBase Spectrum ID |
Iq2JtaNmn6x |
| Name |
HexCer 39:5;3O(FA 20:1) |
| 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/c1-3-5-7-9-11-13-15-16-17-23-27-30-33-37-41-45-49-53-61(70)74-54-50-46-42-38-34-31-28-25-22-20-18-19-21-24-26-29-32-36-40-44-48-52-60(69)66-57(56-75-65-64(73)63(72)62(71)59(55-67)76-65)58(68)51-47-43-39-35-14-12-10-8-6-4-2/h6,8,14,16-17,31,34-35,42,46-47,51,57-59,62-65,67-68,71-73H,3-5,7,9-13,15,18-30,32-33,36-41,43-45,48-50,52-56H2,1-2H3,(H,66,69)/b8-6+,17-16-,34-31-,35-14+,46-42-,51-47+ |
| InChIKey |
OLMWLUDIOVBZPJ-WNUBVBQVNA-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 |
CCCCCCCC\C=C/CCCCCCCCCC(=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\CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
