| SpectraBase Spectrum ID |
ALbfxAmUoOS |
| Name |
Cer 14:0;2O/19:5;(3OH)(FA 21:5) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
829.658424900 u |
| Formula |
C54H87NO5 |
| InChI |
InChI=1S/C54H87NO5/c1-4-7-10-13-16-19-21-23-25-26-27-28-30-32-35-38-41-44-47-54(59)60-50(45-42-39-36-34-31-29-24-22-20-17-14-11-8-5-2)48-53(58)55-51(49-56)52(57)46-43-40-37-33-18-15-12-9-6-3/h8,10-11,13,16-17,19-21,23-29,34,36,42,45,50-52,56-57H,4-7,9,12,14-15,18,22,30-33,35,37-41,43-44,46-49H2,1-3H3,(H,55,58)/b11-8+,13-10+,19-16+,20-17+,23-21+,26-25+,28-27+,29-24+,36-34+,45-42+ |
| InChIKey |
UKHGKFWCPSIEAB-CVNZEKFENA-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(OC(=O)CCCCCCC\C=C\C=C\C=C\C=C\C=C\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 |
