| SpectraBase Spectrum ID |
6lOo7YvIj8Z |
| Name |
Cer 14:0;2O/20:1;(3OH)(FA 16:5) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
781.658424900 u |
| Formula |
C50H87NO5 |
| InChI |
InChI=1S/C50H87NO5/c1-4-7-10-13-16-19-21-23-24-26-27-30-32-35-38-41-46(56-50(55)43-40-37-34-31-28-25-22-20-17-14-11-8-5-2)44-49(54)51-47(45-52)48(53)42-39-36-33-29-18-15-12-9-6-3/h8,11,14,17,20,22-25,28,31,34,46-48,52-53H,4-7,9-10,12-13,15-16,18-19,21,26-27,29-30,32-33,35-45H2,1-3H3,(H,51,54)/b11-8+,17-14+,22-20-,24-23+,28-25-,34-31+ |
| InChIKey |
RUGJJTQKWOASFE-JBHAGVPVNA-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 |
CCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCCCCCC\C=C\CCCCCCCC)OC(=O)CCC\C=C\C=C/C=C\C=C\C=C\CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
