| SpectraBase Spectrum ID |
6BqvyqcvXIL |
| Name |
Cer 21:0;2O/19:4;(3OH)(FA 18:3) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
891.767975351 u |
| Formula |
C58H101NO5 |
| InChI |
InChI=1S/C58H101NO5/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-56(61)55(53-60)59-57(62)52-54(49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3)64-58(63)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,14,17-18,20-21,23,27,31,37,40,54-56,60-61H,4-7,10,13,15-16,19,22,24-26,28-30,32-36,38-39,41-53H2,1-3H3,(H,59,62)/b11-8+,12-9+,17-14+,21-18+,23-20+,31-27+,40-37+ |
| InChIKey |
NFZYCNCUONIQKO-ARGKAPKXNA-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)C(CO)NC(=O)CC(CCC\C=C\C\C=C\C\C=C\C\C=C\CC)OC(=O)CCCCCCCCC\C=C\C=C\C=C\CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
