| SpectraBase Spectrum ID |
GZyadNbUTHi |
| Name |
Cer 16:0;2O/14:1;(3OH)(FA 21:0) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
805.752325287 u |
| Formula |
C51H99NO5 |
| InChI |
InChI=1S/C51H99NO5/c1-4-7-10-13-16-19-21-22-23-24-25-26-27-29-32-35-38-41-44-51(56)57-47(42-39-36-33-30-18-15-12-9-6-3)45-50(55)52-48(46-53)49(54)43-40-37-34-31-28-20-17-14-11-8-5-2/h15,18,47-49,53-54H,4-14,16-17,19-46H2,1-3H3,(H,52,55)/b18-15- |
| InChIKey |
YOVDSWLINQSCSU-SDXDJHTJNA-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 |
CCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCC\C=C/CCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
