| SpectraBase Spectrum ID |
IakqNmfmozm |
| Name |
HexCer 42:4;3O(FA 21:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1125.914699155 u |
| Formula |
C69H123NO10 |
| InChI |
InChI=1S/C69H123NO10/c1-3-5-7-9-11-13-14-15-16-17-28-31-34-37-41-45-49-53-57-65(74)78-58-54-50-46-42-38-35-32-29-26-24-22-20-18-19-21-23-25-27-30-33-36-40-44-48-52-56-64(73)70-61(62(72)55-51-47-43-39-12-10-8-6-4-2)60-79-69-68(77)67(76)66(75)63(59-71)80-69/h12-14,16-17,19-22,39,51,55,61-63,66-69,71-72,75-77H,3-11,15,18,23-38,40-50,52-54,56-60H2,1-2H3,(H,70,73)/b14-13-,17-16-,21-19-,22-20-,39-12+,55-51+ |
| InChIKey |
PMHKAUBJTVDARC-RMGXOCOTNA-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 |
CCCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
