| SpectraBase Spectrum ID |
EnP8Z3xpW4Y |
| Name |
Cer 16:1;2O/16:2;O(FA 19:0) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
801.721025158 u |
| Formula |
C51H95NO5 |
| InChI |
InChI=1S/C51H95NO5/c1-3-5-7-9-11-13-15-16-17-18-21-25-29-33-37-41-45-51(56)57-46-42-38-34-30-26-22-19-20-24-28-32-36-40-44-50(55)52-48(47-53)49(54)43-39-35-31-27-23-14-12-10-8-6-4-2/h20,24,32,36,39,43,48-49,53-54H,3-19,21-23,25-31,33-35,37-38,40-42,44-47H2,1-2H3,(H,52,55)/b24-20-,36-32-,43-39+ |
| InChIKey |
VNEMSASPQRGCSL-KYLOQATJNA-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+HCOO]- |
| SMILES |
CCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC\C=C/C\C=C/CCC(=O)NC(CO)C(O)\C=C\CCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
