| SpectraBase Spectrum ID |
IbjOUYKG4QD |
| Name |
HexCer 39:5;3O(FA 21:1) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1083.867748961 u |
| Formula |
C66H117NO10 |
| InChI |
InChI=1S/C66H117NO10/c1-3-5-7-9-11-13-15-16-17-18-25-28-31-34-38-42-46-50-54-62(71)75-55-51-47-43-39-35-32-29-26-23-21-19-20-22-24-27-30-33-37-41-45-49-53-61(70)67-58(57-76-66-65(74)64(73)63(72)60(56-68)77-66)59(69)52-48-44-40-36-14-12-10-8-6-4-2/h6,8,14,17-18,32,35-36,43,47-48,52,58-60,63-66,68-69,72-74H,3-5,7,9-13,15-16,19-31,33-34,37-42,44-46,49-51,53-57H2,1-2H3,(H,67,70)/b8-6+,18-17-,35-32-,36-14+,47-43-,52-48+ |
| InChIKey |
ZCFLAMBPDMRKTR-BBLABKLLNA-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 |
CCCCCCCCC\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 |
