| SpectraBase Spectrum ID |
mbv7l7mRhu |
| Name |
HexCer 39:5;3O(FA 18:1) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1041.820798768 u |
| Formula |
C63H111NO10 |
| InChI |
InChI=1S/C63H111NO10/c1-3-5-7-9-11-13-15-16-24-28-31-35-39-43-47-51-59(68)72-52-48-44-40-36-32-29-26-23-21-19-17-18-20-22-25-27-30-34-38-42-46-50-58(67)64-55(54-73-63-62(71)61(70)60(69)57(53-65)74-63)56(66)49-45-41-37-33-14-12-10-8-6-4-2/h6,8,14,16,24,29,32-33,40,44-45,49,55-57,60-63,65-66,69-71H,3-5,7,9-13,15,17-23,25-28,30-31,34-39,41-43,46-48,50-54H2,1-2H3,(H,64,67)/b8-6+,24-16-,32-29-,33-14+,44-40-,49-45+ |
| InChIKey |
XGNPOFWFWHROIQ-GCKUIUPCNA-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 |
CCCCCCCC\C=C/CCCCCCCC(=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 |
