| SpectraBase Spectrum ID |
8jlL0VnjEbY |
| Name |
PI-Cer 25:3;2O/23:1;O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
985.698314650 u |
| Formula |
C54H100NO12P |
| InChI |
InChI=1S/C54H100NO12P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-47(57)46(44-66-68(64,65)67-54-52(62)50(60)49(59)51(61)53(54)63)55-48(58)43-45(56)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h24-27,32,34,40,42,45-47,49-54,56-57,59-63H,3-23,28-31,33,35-39,41,43-44H2,1-2H3,(H,55,58)(H,64,65)/b26-24+,27-25-,34-32+,42-40+ |
| InChIKey |
COXNSIRKDMUBSW-MHSVLPGYNA-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 |
CCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)NC(=O)CC(O)CCCCCCC\C=C/CCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
