| SpectraBase Spectrum ID |
4uO0hFlO9y2 |
| Name |
Cer 18:0;2O/18:4;(3OH)(FA 19:5) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
845.689725029 u |
| Formula |
C55H91NO5 |
| InChI |
InChI=1S/C55H91NO5/c1-4-7-10-13-16-19-22-25-26-27-30-33-36-39-42-45-48-55(60)61-51(46-43-40-37-34-31-28-23-20-17-14-11-8-5-2)49-54(59)56-52(50-57)53(58)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3/h7-8,10-11,14,16-17,19-20,23,25-26,28,30-31,33,39,42,51-53,57-58H,4-6,9,12-13,15,18,21-22,24,27,29,32,34-38,40-41,43-50H2,1-3H3,(H,56,59)/b10-7+,11-8+,17-14+,19-16+,23-20+,26-25+,31-28-,33-30+,42-39+ |
| InChIKey |
NRBYMLKWLFNRIE-AIUNQSPSNA-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 |
CCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCCCC\C=C/C=C/C=C/C=C/CC)OC(=O)CC\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 |
