| SpectraBase Spectrum ID |
I2NGXgiURtZ |
| Name |
Cer 31:3;3O/40:2;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1080.018376382 u |
| Formula |
C71H133NO5 |
| InChI |
InChI=1S/C71H133NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-57-59-61-63-65-69(75)71(77)72-67(66-73)70(76)68(74)64-62-60-58-56-54-52-50-48-46-44-42-40-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-31,33-34,40,42,48,50,56,58,67-70,73-76H,3-29,32,35-39,41,43-47,49,51-55,57,59-66H2,1-2H3,(H,72,77)/b31-30-,34-33-,42-40+,50-48+,58-56+ |
| InChIKey |
FXCGSUFLYKRUTL-FZRDDFIANA-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 |
CCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCC\C=C\CC\C=C\CC\C=C\CCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
