| SpectraBase Spectrum ID |
IuHkxQzNAiu |
| Name |
Cer 22:1;2O/21:1;O(FA 17:1) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
927.861875738 u |
| Formula |
C60H113NO5 |
| InChI |
InChI=1S/C60H113NO5/c1-3-5-7-9-11-13-15-17-19-22-25-28-32-36-40-44-48-52-58(63)57(56-62)61-59(64)53-49-45-41-37-33-29-26-23-20-21-24-27-31-35-39-43-47-51-55-66-60(65)54-50-46-42-38-34-30-18-16-14-12-10-8-6-4-2/h16,18,23,26,48,52,57-58,62-63H,3-15,17,19-22,24-25,27-47,49-51,53-56H2,1-2H3,(H,61,64)/b18-16-,26-23-,52-48+ |
| InChIKey |
LZUYFNHRYZITPN-VDKJLASYNA-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 |
CCCCCCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCCCCC\C=C/CCCCCCCCCCCOC(=O)CCCCCCC\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
