| SpectraBase Spectrum ID |
18opy33iFwq |
| Name |
HexCer 51:4;3O(FA 16:0) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1186.008599541 u |
| Formula |
C73H135NO10 |
| InChI |
InChI=1S/C73H135NO10/c1-3-5-7-9-11-13-15-37-41-45-49-53-57-61-69(78)82-62-58-54-50-46-42-39-36-34-32-30-28-26-24-22-20-18-16-17-19-21-23-25-27-29-31-33-35-38-40-44-48-52-56-60-68(77)74-65(64-83-73-72(81)71(80)70(79)67(63-75)84-73)66(76)59-55-51-47-43-14-12-10-8-6-4-2/h14,20,22,26,28,43,55,59,65-67,70-73,75-76,79-81H,3-13,15-19,21,23-25,27,29-42,44-54,56-58,60-64H2,1-2H3,(H,74,77)/b22-20-,28-26-,43-14+,59-55+ |
| InChIKey |
ROWPLSXXGHZVHM-SCSRXULQNA-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 |
CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCC\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 |
