| SpectraBase Spectrum ID |
LyXZRVpLxNP |
| Name |
Cer 29:1;2O/21:1;O(FA 18:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1037.971426188 u |
| Formula |
C68H127NO5 |
| InChI |
InChI=1S/C68H127NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-29-33-36-40-44-48-52-56-60-66(71)65(64-70)69-67(72)61-57-53-49-45-41-37-34-30-27-28-31-35-39-43-47-51-55-59-63-74-68(73)62-58-54-50-46-42-38-32-18-16-14-12-10-8-6-4-2/h12,14,18,30,32,34,56,60,65-66,70-71H,3-11,13,15-17,19-29,31,33,35-55,57-59,61-64H2,1-2H3,(H,69,72)/b14-12-,32-18-,34-30-,60-56+ |
| InChIKey |
RYWHYENURICYSA-RDSHGRFNNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCCCCC\C=C/CCCCCCCCCCCOC(=O)CCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
