| SpectraBase Spectrum ID |
30XC3Z1Gibb |
| Name |
Cer 21:0;2O/21:0;(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 |
951.861875738 u |
| Formula |
C62H113NO5 |
| InChI |
InChI=1S/C62H113NO5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-62(67)68-58(53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)56-61(66)63-59(57-64)60(65)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h7,10,16,19,25,28,34,37,43,46,58-60,64-65H,4-6,8-9,11-15,17-18,20-24,26-27,29-33,35-36,38-42,44-45,47-57H2,1-3H3,(H,63,66)/b10-7-,19-16-,28-25-,37-34-,46-43- |
| InChIKey |
KRLGBISKMUOOCJ-NHMAQMMLNA-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 |
CCCCCCCCCCCCCCCCCCC(CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCC)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 |
