| SpectraBase Spectrum ID |
7Z2jowJsnQR |
| Name |
HexCer 34:4;3O(FA 22:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1027.805148704 u |
| Formula |
C62H109NO10 |
| InChI |
InChI=1S/C62H109NO10/c1-3-5-7-9-11-13-14-15-16-17-18-21-24-27-30-34-38-42-46-50-58(67)71-51-47-43-39-35-31-28-25-22-19-20-23-26-29-33-37-41-45-49-57(66)63-54(55(65)48-44-40-36-32-12-10-8-6-4-2)53-72-62-61(70)60(69)59(68)56(52-64)73-62/h11-13,15-16,19,22,28,31-32,44,48,54-56,59-62,64-65,68-70H,3-10,14,17-18,20-21,23-27,29-30,33-43,45-47,49-53H2,1-2H3,(H,63,66)/b13-11-,16-15-,22-19-,31-28-,32-12+,48-44+ |
| InChIKey |
GQLBWHYGMIHXSX-HJCOLMSWNA-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 |
CCCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCOC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
