| SpectraBase Spectrum ID |
28PH2wLbvy2 |
| Name |
HexCer 45:5;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 |
1179.961649348 u |
| Formula |
C73H129NO10 |
| InChI |
InChI=1S/C73H129NO10/c1-3-5-7-9-11-13-15-16-17-18-28-32-35-38-41-45-49-53-57-61-69(78)82-62-58-54-50-46-42-39-36-33-30-27-25-23-21-19-20-22-24-26-29-31-34-37-40-44-48-52-56-60-68(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/h6,8,11,13-14,16-17,19-20,23,25,43,55,59,65-67,70-73,75-76,79-81H,3-5,7,9-10,12,15,18,21-22,24,26-42,44-54,56-58,60-64H2,1-2H3,(H,74,77)/b8-6+,13-11-,17-16-,20-19-,25-23-,43-14+,59-55+ |
| InChIKey |
ICSZDQJAZFBAFG-KUVXGREFNA-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/C\C=C/CCCCCCCCCCCC(=O)OCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCC(=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 |
