| SpectraBase Spectrum ID |
JmhGTXYOhb1 |
| Name |
Cer 22:0;2O/21:3;(3OH)(FA 20:5) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
959.830575609 u |
| Formula |
C63H109NO5 |
| InChI |
InChI=1S/C63H109NO5/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/h8,11,17,20,24,26-27,29-30,33,35-36,38-39,44,47,59-61,65-66H,4-7,9-10,12-16,18-19,21-23,25,28,31-32,34,37,40-43,45-46,48-58H2,1-3H3,(H,64,67)/b11-8-,20-17-,27-24+,29-26-,33-30+,38-35-,39-36+,47-44- |
| InChIKey |
OMAVVJHBOPJRDG-BBOXHESJNA-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(CCCCC\C=C\C=C\C=C\CCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
