| SpectraBase Spectrum ID |
FHRxAwp9b6V |
| Name |
Cer 21:0;2O/20:5;(3OH)(FA 19:4) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
915.767975351 u |
| Formula |
C60H101NO5 |
| InChI |
InChI=1S/C60H101NO5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58(63)57(55-62)61-59(64)54-56(51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)66-60(65)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,29-30,35-36,38-39,45,48,56-58,62-63H,4-7,10,13-16,19,22-25,28,31-34,37,40-44,46-47,49-55H2,1-3H3,(H,61,64)/b11-8+,12-9-,20-17+,21-18-,29-26+,30-27-,38-35+,39-36-,48-45- |
| InChIKey |
YKRPLUYEFQMDCG-GRDLIWRPNA-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+CH3COO]- |
| SMILES |
CCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\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 |
