| SpectraBase Spectrum ID |
KtDndOaBzkV |
| Name |
Cer 21:2;3O/38:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide non-hydroxyfatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
897.851311054 u |
| Formula |
C59H111NO4 |
| InChI |
InChI=1S/C59H111NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-58(63)60-56(55-61)59(64)57(62)53-51-49-47-45-43-41-39-18-16-14-12-10-8-6-4-2/h18,23-24,26-27,39,45,47,56-57,59,61-62,64H,3-17,19-22,25,28-38,40-44,46,48-55H2,1-2H3,(H,60,63)/b24-23-,27-26-,39-18+,47-45+ |
| InChIKey |
LVTQAEMBJAOXIK-MRRHFGMBNA-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 |
CCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCC\C=C\CC\C=C\CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
