| SpectraBase Spectrum ID |
AcqK0mtpqll |
| Name |
Cer 29:1;3O/33:0 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide non-hydroxyfatty acid-phytospingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
945.945211441 u |
| Formula |
C62H123NO4 |
| InChI |
InChI=1S/C62H123NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55-57-61(66)63-59(58-64)62(67)60(65)56-54-52-50-48-46-44-42-40-38-36-34-26-24-22-20-18-16-14-12-10-8-6-4-2/h48,50,59-60,62,64-65,67H,3-47,49,51-58H2,1-2H3,(H,63,66)/b50-48+ |
| InChIKey |
LGRUSGQAGGFENA-ZFBWPEOONA-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-H]- |
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCC\C=C\CCCCCCCCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
