| SpectraBase Spectrum ID |
6Rpix0EXcDE |
| Name |
PI-Cer 28:3;3O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
707.400963426 u |
| Formula |
C34H62NO12P |
| InChI |
InChI=1S/C34H62NO12P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-21-25(36)23-28(38)35-26(27(37)22-19-6-4-2)24-46-48(44,45)47-34-32(42)30(40)29(39)31(41)33(34)43/h9-10,12-13,19,22,25-27,29-34,36-37,39-43H,3-8,11,14-18,20-21,23-24H2,1-2H3,(H,35,38)(H,44,45)/b10-9-,13-12-,22-19+ |
| InChIKey |
FMAHCBGUNPGXFD-BXMCUUTFNA-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 |
CCCCC\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\CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
