| SpectraBase Spectrum ID |
35t6zeMMe3u |
| Name |
Cer 22:0;2O/22:4;(3OH)(FA 16:3) |
| 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/c1-4-7-10-13-16-19-22-25-27-29-31-34-36-39-42-45-48-51-56(66-60(65)53-50-47-44-41-38-33-24-21-18-15-12-9-6-3)54-59(64)61-57(55-62)58(63)52-49-46-43-40-37-35-32-30-28-26-23-20-17-14-11-8-5-2/h9,12,15-16,18-19,21,24-25,27,31,34,39,42,56-58,62-63H,4-8,10-11,13-14,17,20,22-23,26,28-30,32-33,35-38,40-41,43-55H2,1-3H3,(H,61,64)/b12-9+,18-15+,19-16-,24-21-,27-25-,34-31-,42-39- |
| InChIKey |
RVTSSYCTWPORJE-UMJFGQHSNA-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 |
CCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C=C/C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
