| SpectraBase Spectrum ID |
25kI9t6NOmP |
| Name |
HexCer 33:2;3O(FA 19:1) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
977.789498639 u |
| Formula |
C58H107NO10 |
| InChI |
InChI=1S/C58H107NO10/c1-3-5-7-9-11-13-14-15-16-20-23-26-30-34-38-42-46-54(63)67-47-43-39-35-31-27-24-21-18-17-19-22-25-29-33-37-41-45-53(62)59-50(51(61)44-40-36-32-28-12-10-8-6-4-2)49-68-58-57(66)56(65)55(64)52(48-60)69-58/h16-17,19-20,40,44,50-52,55-58,60-61,64-66H,3-15,18,21-39,41-43,45-49H2,1-2H3,(H,59,62)/b19-17-,20-16-,44-40+ |
| InChIKey |
GANKOUBUBYWGQV-XYXSZUPBNA-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/CCCCCCCC(=O)OCCCCCCCCC\C=C/CCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
