| SpectraBase Spectrum ID |
3EQUz7ekUWY |
| Name |
PI-Cer 23:3;2O/26:2;O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
997.698314650 u |
| Formula |
C55H100NO12P |
| InChI |
InChI=1S/C55H100NO12P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-46(57)44-49(59)56-47(45-67-69(65,66)68-55-53(63)51(61)50(60)52(62)54(55)64)48(58)43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h22-24,26-28,33,35,41,43,46-48,50-55,57-58,60-64H,3-21,25,29-32,34,36-40,42,44-45H2,1-2H3,(H,56,59)(H,65,66)/b24-23-,27-22+,28-26-,35-33+,43-41+ |
| InChIKey |
RDYWRKLFTXJHPG-CTVXHPFQNA-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 |
CCCCCCCCCCC\C=C/C\C=C/CCCCCCCC(O)CC(=O)NC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
