| SpectraBase Spectrum ID |
BUE2IPcUVV |
| Name |
Cer 21:0;2O/20:5;(3OH)(FA 22:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
961.846225673 u |
| Formula |
C63H111NO5 |
| InChI |
InChI=1S/C63H111NO5/c1-4-7-10-13-16-19-22-25-28-30-31-32-35-38-41-44-47-50-53-56-63(68)69-59(54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)57-62(67)64-60(58-65)61(66)55-52-49-46-43-40-37-34-29-26-23-20-17-14-11-8-5-2/h9,12,16,18-19,21,25,27-28,33,39,42,48,51,59-61,65-66H,4-8,10-11,13-15,17,20,22-24,26,29-32,34-38,40-41,43-47,49-50,52-58H2,1-3H3,(H,64,67)/b12-9-,19-16-,21-18-,28-25-,33-27-,42-39-,51-48- |
| InChIKey |
PTSGNQWESWJDDM-FXLPEYFKNA-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(C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
