| SpectraBase Spectrum ID |
3pmu5ORxPk6 |
| Name |
PI-Cer 22:1;2O/22:0;O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
935.682664586 u |
| Formula |
C50H98NO12P |
| InChI |
InChI=1S/C50H98NO12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(52)39-44(54)51-42(40-62-64(60,61)63-50-48(58)46(56)45(55)47(57)49(50)59)43(53)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36,38,41-43,45-50,52-53,55-59H,3-35,37,39-40H2,1-2H3,(H,51,54)(H,60,61)/b38-36+ |
| InChIKey |
XOWJMPRRVLRDAQ-BSKJHSHCNA-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 |
CCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)C(O)\C=C\CCCCCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
