| SpectraBase Spectrum ID |
Ik7gWHqMReY |
| Name |
Cer 16:0;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 |
875.736675222 u |
| Formula |
C57H97NO5 |
| InChI |
InChI=1S/C57H97NO5/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-38-41-44-47-50-57(62)63-53(48-45-42-39-36-34-31-29-27-25-23-20-17-14-11-8-5-2)51-56(61)58-54(52-59)55(60)49-46-43-40-37-33-21-18-15-12-9-6-3/h7,10,16,19,23-27,29-32,34,38,41,53-55,59-60H,4-6,8-9,11-15,17-18,20-22,28,33,35-37,39-40,42-52H2,1-3H3,(H,58,61)/b10-7-,19-16-,25-23+,26-24-,29-27+,32-30-,34-31+,41-38- |
| InChIKey |
SKMOJPPYORBXTL-QFNIQTHJNA-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 |
CCCCCCCCCCCCCC(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 |
