| SpectraBase Spectrum ID |
2JrMJ6AnVGP |
| Name |
Cer 21:0;2O/15:1;(3OH)(FA 15:1) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
803.736675222 u |
| Formula |
C51H97NO5 |
| InChI |
InChI=1S/C51H97NO5/c1-4-7-10-13-16-19-22-24-25-26-27-28-31-34-37-40-43-49(54)48(46-53)52-50(55)45-47(42-39-36-33-30-21-18-15-12-9-6-3)57-51(56)44-41-38-35-32-29-23-20-17-14-11-8-5-2/h17-18,20-21,47-49,53-54H,4-16,19,22-46H2,1-3H3,(H,52,55)/b20-17-,21-18- |
| InChIKey |
JICYAKOSSHCEKQ-HIOQQWDONA-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(O)C(CO)NC(=O)CC(CCCCC\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
