| SpectraBase Spectrum ID |
KJBeql7pIk2 |
| Name |
Cer 29:0;3O/16:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide non-hydroxyfatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
705.663510281 u |
| Formula |
C45H87NO4 |
| InChI |
InChI=1S/C45H87NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-43(48)45(50)42(41-47)46-44(49)40-38-36-34-32-30-27-16-14-12-10-8-6-4-2/h27,30,34,36,42-43,45,47-48,50H,3-26,28-29,31-33,35,37-41H2,1-2H3,(H,46,49)/b30-27-,36-34- |
| InChIKey |
BSZVWSTUBSMOIJ-QSRGBSHWNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)CC\C=C/C\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
