| SpectraBase Spectrum ID |
JgRPbOZEhsg |
| Name |
PI-Cer 21:3;2O/20:2;O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
885.573114135 u |
| Formula |
C47H84NO12P |
| InChI |
InChI=1S/C47H84NO12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(50)39(37-59-61(57,58)60-47-45(55)43(53)42(52)44(54)46(47)56)48-41(51)36-38(49)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,25,27,33,35,38-40,42-47,49-50,52-56H,3-11,13,15-16,21-24,26,28-32,34,36-37H2,1-2H3,(H,48,51)(H,57,58)/b14-12-,19-17+,20-18-,27-25+,35-33+ |
| InChIKey |
YRAIFNLRJZZXRG-QVQGVGALNA-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 |
CCCCCCCC\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/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
