| SpectraBase Spectrum ID |
50wcOkskhBN |
| Name |
Cer 19:0;2O/21:3;(3OH)(FA 19:1) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
911.830575609 u |
| Formula |
C59H109NO5 |
| InChI |
InChI=1S/C59H109NO5/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-55(65-59(64)52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2)53-58(63)60-56(54-61)57(62)51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h22,25,28-32,35,55-57,61-62H,4-21,23-24,26-27,33-34,36-54H2,1-3H3,(H,60,63)/b25-22+,30-28+,31-29+,35-32+ |
| InChIKey |
NMFZPXHUVCNLSI-OINDZRSZNA-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 |
CCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCCCC\C=C\C=C\C=C\CCCCCCC)OC(=O)CCCCCCC\C=C\CCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
