| SpectraBase Spectrum ID |
L5aZq3jiSGe |
| Name |
Cer 17:0;2O/16:1;(3OH)(FA 19:3) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
813.721025158 u |
| Formula |
C52H95NO5 |
| InChI |
InChI=1S/C52H95NO5/c1-4-7-10-13-16-19-22-24-25-26-27-30-33-36-39-42-45-52(57)58-48(43-40-37-34-31-28-21-18-15-12-9-6-3)46-51(56)53-49(47-54)50(55)44-41-38-35-32-29-23-20-17-14-11-8-5-2/h7,10,16,19,24-25,31,34,48-50,54-55H,4-6,8-9,11-15,17-18,20-23,26-30,32-33,35-47H2,1-3H3,(H,53,56)/b10-7+,19-16+,25-24+,34-31- |
| InChIKey |
KIFHORVQSTZYEH-IMIJKXPZNA-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(O)C(CO)NC(=O)CC(CCC\C=C/CCCCCCCC)OC(=O)CCCCCCCC\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 |
