| SpectraBase Spectrum ID |
DRXcieSAGvC |
| Name |
Cer 21:0;2O/21:3;(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 |
963.861875738 u |
| Formula |
C63H113NO5 |
| InChI |
InChI=1S/C63H113NO5/c1-4-7-10-13-16-19-22-25-28-31-32-35-38-41-44-47-50-53-56-63(68)69-59(54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)57-62(67)64-60(58-65)61(66)55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3/h22-23,25-26,28-29,31-33,35-36,39,59-61,65-66H,4-21,24,27,30,34,37-38,40-58H2,1-3H3,(H,64,67)/b25-22+,26-23+,31-28+,33-29+,35-32+,39-36+ |
| InChIKey |
PMORZONEYDRNPH-SROBVAGWNA-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 |
CCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCCCC\C=C\C=C\C=C\CCCCCCC)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 |
