| SpectraBase Spectrum ID |
BGari0RnZT9 |
| Name |
Cer 14:1;2O/13:0;O(FA 16:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
689.595824643 u |
| Formula |
C43H79NO5 |
| InChI |
InChI=1S/C43H79NO5/c1-3-5-7-9-11-13-14-15-16-21-25-29-33-37-43(48)49-38-34-30-26-22-18-17-20-24-28-32-36-42(47)44-40(39-45)41(46)35-31-27-23-19-12-10-8-6-4-2/h7,9,13-14,31,35,40-41,45-46H,3-6,8,10-12,15-30,32-34,36-39H2,1-2H3,(H,44,47)/b9-7-,14-13-,35-31+ |
| InChIKey |
IISDXCKSVPOSRO-GMTHFXFWNA-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 |
CCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCCCCCCCCCCOC(=O)CCCCCCC\C=C/C\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
