| SpectraBase Spectrum ID |
J3TTR0vG7Jt |
| Name |
Cer 17:1;2O/36:1;O(FA 22:0) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1140.112276768 u |
| Formula |
C75H145NO5 |
| InChI |
InChI=1S/C75H145NO5/c1-3-5-7-9-11-13-15-17-18-19-35-39-42-45-49-53-57-61-65-69-75(80)81-70-66-62-58-54-50-46-43-40-37-34-32-30-28-26-24-22-20-21-23-25-27-29-31-33-36-38-41-44-48-52-56-60-64-68-74(79)76-72(71-77)73(78)67-63-59-55-51-47-16-14-12-10-8-6-4-2/h24,26,63,67,72-73,77-78H,3-23,25,27-62,64-66,68-71H2,1-2H3,(H,76,79)/b26-24-,67-63+ |
| InChIKey |
WMLGTYDMKAQYGS-ZPLRGOBANA-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 |
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
