| SpectraBase Spectrum ID |
FxZSQvnuDc1 |
| Name |
Cer 18:0;2O/21:3;(3OH)(FA 14:1) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
827.736675222 u |
| Formula |
C53H97NO5 |
| InChI |
InChI=1S/C53H97NO5/c1-4-7-10-13-16-19-22-24-25-26-28-30-32-35-38-41-44-49(59-53(58)46-43-40-37-34-29-21-18-15-12-9-6-3)47-52(57)54-50(48-55)51(56)45-42-39-36-33-31-27-23-20-17-14-11-8-5-2/h15,18,22,24-26,28,30,49-51,55-56H,4-14,16-17,19-21,23,27,29,31-48H2,1-3H3,(H,54,57)/b18-15-,24-22+,26-25+,30-28+ |
| InChIKey |
UTXSCGGWATUBFZ-MNLVDUALNA-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\CCCCCCC)OC(=O)CCCCCCC\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
