| SpectraBase Spectrum ID |
BGUX9aCH4dv |
| Name |
Cer 22:0;2O/21:0;(3OH)(FA 20:4) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
967.893175866 u |
| Formula |
C63H117NO5 |
| InChI |
InChI=1S/C63H117NO5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(66)60(58-65)64-62(67)57-59(54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)69-63(68)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h17,20,26,29,35,38,44,47,59-61,65-66H,4-16,18-19,21-25,27-28,30-34,36-37,39-43,45-46,48-58H2,1-3H3,(H,64,67)/b20-17-,29-26-,38-35-,47-44- |
| InChIKey |
HPLAYYONTZWKIA-VWOGCTAVNA-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 |
CCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCCCCCCCCCCCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
