| SpectraBase Spectrum ID |
UwXSINM7eI |
| Name |
PI-Cer 22:3;2O/16:1;O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
845.541814006 u |
| Formula |
C44H80NO12P |
| InChI |
InChI=1S/C44H80NO12P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(47)36(34-56-58(54,55)57-44-42(52)40(50)39(49)41(51)43(44)53)45-38(48)33-35(46)31-29-27-25-23-21-14-12-10-8-6-4-2/h17-18,22-25,30,32,35-37,39-44,46-47,49-53H,3-16,19-21,26-29,31,33-34H2,1-2H3,(H,45,48)(H,54,55)/b18-17+,24-22+,25-23-,32-30+ |
| InChIKey |
JYGVVVAJNQLHFN-IERWYRCDNA-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 |
CCCCCCCCC\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)CCC\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
