| SpectraBase Spectrum ID |
9st5yjyAfTh |
| Name |
HexCer 55:4;3O(FA 15:0) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1228.055549734 u |
| Formula |
C76H141NO10 |
| InChI |
InChI=1S/C76H141NO10/c1-3-5-7-9-11-13-15-44-48-52-56-60-64-72(81)85-65-61-57-53-49-45-42-40-38-36-34-32-30-28-26-24-22-20-18-16-17-19-21-23-25-27-29-31-33-35-37-39-41-43-47-51-55-59-63-71(80)77-68(67-86-76-75(84)74(83)73(82)70(66-78)87-76)69(79)62-58-54-50-46-14-12-10-8-6-4-2/h14,16,18,22,24,46,58,62,68-70,73-76,78-79,82-84H,3-13,15,17,19-21,23,25-45,47-57,59-61,63-67H2,1-2H3,(H,77,80)/b18-16-,24-22-,46-14+,62-58+ |
| InChIKey |
UYGUJOVXGKUPHB-KLMYPEKMNA-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 |
CCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
