| SpectraBase Spectrum ID |
3pSqUTPl9Pq |
| Name |
Cer 18:0;2O/20:5;(3OH)(FA 21:3) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
903.767975351 u |
| Formula |
C59H101NO5 |
| InChI |
InChI=1S/C59H101NO5/c1-4-7-10-13-16-19-22-25-27-28-29-31-34-37-40-43-46-49-52-59(64)65-55(50-47-44-41-38-35-33-30-26-23-20-17-14-11-8-5-2)53-58(63)60-56(54-61)57(62)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3/h8,11,17,20,22,25-31,35,38,44,47,55-57,61-62H,4-7,9-10,12-16,18-19,21,23-24,32-34,36-37,39-43,45-46,48-54H2,1-3H3,(H,60,63)/b11-8-,20-17-,25-22+,28-27+,30-26-,31-29+,38-35-,47-44- |
| InChIKey |
RLGZVCMHEZNPJR-CFNNKQQMNA-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 |
CCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C\C=C\C=C\CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
