| SpectraBase Spectrum ID |
9VayqBoLIaI |
| Name |
PI-Cer 48:4;3O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
985.698314650 u |
| Formula |
C54H100NO12P |
| InChI |
InChI=1S/C54H100NO12P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-37-39-41-45(56)43-48(58)55-46(47(57)42-40-38-35-10-8-6-4-2)44-66-68(64,65)67-54-52(62)50(60)49(59)51(61)53(54)63/h8,10,17-18,20-21,40,42,45-47,49-54,56-57,59-63H,3-7,9,11-16,19,22-39,41,43-44H2,1-2H3,(H,55,58)(H,64,65)/b10-8+,18-17-,21-20-,42-40+ |
| InChIKey |
YBEDDUZZIZIPNX-PXBSOPEJNA-N |
| Ion Polarity |
P |
| 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 |
CCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCC(O)CC(=O)NC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
