| SpectraBase Spectrum ID |
LriOj9IFTU5 |
| Name |
Cer 22:0;2O/19:3;(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 |
933.814925544 u |
| Formula |
C61H107NO5 |
| InChI |
InChI=1S/C61H107NO5/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-59(64)58(56-63)62-60(65)55-57(52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)67-61(66)54-51-48-45-42-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,26-27,29,33-34,36,42,45,57-59,63-64H,4-8,10-11,13-16,19,22-25,28,30-32,35,37-41,43-44,46-56H2,1-3H3,(H,62,65)/b12-9+,20-17-,21-18+,29-26-,34-27+,36-33-,45-42- |
| InChIKey |
VJYITRBKMAWQMU-DILMNANGNA-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(CCCCCC\C=C\C\C=C\C\C=C\CC)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 |
