| SpectraBase Spectrum ID |
AoaS9ejWKNM |
| Name |
Cer 18:0;2O/20:5;(3OH)(FA 22:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
919.799275480 u |
| Formula |
C60H105NO5 |
| InChI |
InChI=1S/C60H105NO5/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-35-38-41-44-47-50-53-60(65)66-56(51-48-45-42-39-36-34-31-26-23-20-17-14-11-8-5-2)54-59(64)61-57(55-62)58(63)52-49-46-43-40-37-33-24-21-18-15-12-9-6-3/h8,11,16-17,19-20,25-27,31,36,39,45,48,56-58,62-63H,4-7,9-10,12-15,18,21-24,28-30,32-35,37-38,40-44,46-47,49-55H2,1-3H3,(H,61,64)/b11-8-,19-16-,20-17-,27-25-,31-26-,39-36-,48-45- |
| InChIKey |
GWRPMXIBONYMKT-AFYNHXACNA-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 |
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)CCCCCCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
