| SpectraBase Spectrum ID |
Tl2wbZM80L |
| Name |
PI-Cer 22:3;2O/18:1;O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
873.573114135 u |
| Formula |
C46H84NO12P |
| InChI |
InChI=1S/C46H84NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(49)38(36-58-60(56,57)59-46-44(54)42(52)41(51)43(53)45(46)55)47-40(50)35-37(48)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h14,16,18-19,24,26,32,34,37-39,41-46,48-49,51-55H,3-13,15,17,20-23,25,27-31,33,35-36H2,1-2H3,(H,47,50)(H,56,57)/b16-14-,19-18+,26-24+,34-32+ |
| InChIKey |
CITCDNSNNCHOMM-CGPJLLEXNA-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)CCCCCCC\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
