| SpectraBase Spectrum ID |
B07b8F6r6q8 |
| Name |
Cer 19:0;2O/17:3;(3OH)(FA 20:4) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
863.736675222 u |
| Formula |
C56H97NO5 |
| InChI |
InChI=1S/C56H97NO5/c1-4-7-10-13-16-19-22-25-27-28-29-31-34-37-40-43-46-49-56(61)62-52(47-44-41-38-35-32-24-21-18-15-12-9-6-3)50-55(60)57-53(51-58)54(59)48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h9,12,16,18-19,21,25,27,29,31-32,35,37,40,52-54,58-59H,4-8,10-11,13-15,17,20,22-24,26,28,30,33-34,36,38-39,41-51H2,1-3H3,(H,57,60)/b12-9+,19-16-,21-18+,27-25-,31-29-,35-32+,40-37- |
| InChIKey |
VTQHBSHTTQBIFL-ISWNOLOSNA-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 |
CCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCCC\C=C\C\C=C\C\C=C\CC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
