| SpectraBase Spectrum ID |
JKAn6AZbSaW |
| Name |
Cer 18:0;2O/21:3;(3OH)(FA 22:0) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
941.877525802 u |
| Formula |
C61H115NO5 |
| InChI |
InChI=1S/C61H115NO5/c1-4-7-10-13-16-19-22-25-27-29-30-31-33-36-39-42-45-48-51-54-61(66)67-57(52-49-46-43-40-37-35-32-28-26-23-20-17-14-11-8-5-2)55-60(65)62-58(56-63)59(64)53-50-47-44-41-38-34-24-21-18-15-12-9-6-3/h23,26,28,32,35,37,57-59,63-64H,4-22,24-25,27,29-31,33-34,36,38-56H2,1-3H3,(H,62,65)/b26-23+,32-28+,37-35+ |
| InChIKey |
NQKRMUBWDUDMFQ-CYJOLZATNA-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 |
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCC\C=C\C=C\C=C\CCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
