| SpectraBase Spectrum ID |
KiijodaS2Nv |
| Name |
Cer 14:0;2O/16:3;(3OH)(FA 20:5) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
777.627124772 u |
| Formula |
C50H83NO5 |
| InChI |
InChI=1S/C50H83NO5/c1-4-7-10-13-16-19-21-22-23-24-25-26-28-31-34-37-40-43-50(55)56-46(41-38-35-32-30-27-20-17-14-11-8-5-2)44-49(54)51-47(45-52)48(53)42-39-36-33-29-18-15-12-9-6-3/h7-8,10-11,14,16-17,19-20,22-23,25-27,31,34,46-48,52-53H,4-6,9,12-13,15,18,21,24,28-30,32-33,35-45H2,1-3H3,(H,51,54)/b10-7-,11-8+,17-14+,19-16-,23-22-,26-25-,27-20-,34-31- |
| InChIKey |
LVWHKSPKWWCCOO-VORWPPOINA-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 |
CCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCCCC\C=C/C=C/C=C/CC)OC(=O)CCC\C=C/C\C=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 |
