| SpectraBase Spectrum ID |
H5mFIDewmI1 |
| Name |
Cer 16:0;2O/13:1;(3OH)(FA 14:1) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
691.611474707 u |
| Formula |
C43H81NO5 |
| InChI |
InChI=1S/C43H81NO5/c1-4-7-10-13-16-19-21-23-26-29-32-35-41(46)40(38-45)44-42(47)37-39(34-31-28-25-18-15-12-9-6-3)49-43(48)36-33-30-27-24-22-20-17-14-11-8-5-2/h12,14-15,17,39-41,45-46H,4-11,13,16,18-38H2,1-3H3,(H,44,47)/b15-12-,17-14- |
| InChIKey |
WOSHCBBWFVHPES-GROHBULCNA-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+HCOO]- |
| SMILES |
CCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCCCC\C=C/CCC)OC(=O)CCCCCCC\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
