| SpectraBase Spectrum ID |
137qjQ6vFCg |
| Name |
Cer 16:1;2O/38:1;O(FA 21:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1136.080976639 u |
| Formula |
C75H141NO5 |
| InChI |
InChI=1S/C75H141NO5/c1-3-5-7-9-11-13-15-16-17-18-39-42-45-49-53-57-61-65-69-75(80)81-70-66-62-58-54-50-46-43-40-37-35-33-31-29-27-25-23-21-19-20-22-24-26-28-30-32-34-36-38-41-44-48-52-56-60-64-68-74(79)76-72(71-77)73(78)67-63-59-55-51-47-14-12-10-8-6-4-2/h13,15,17-18,21,23,63,67,72-73,77-78H,3-12,14,16,19-20,22,24-62,64-66,68-71H2,1-2H3,(H,76,79)/b15-13-,18-17-,23-21-,67-63+ |
| InChIKey |
HVLQRBUEVOVGLW-JQQUTOKCNA-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 |
CCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
