| SpectraBase Spectrum ID |
PlWB9ONv4H |
| Name |
PI-Cer 22:3;2O/20:1;O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
901.604414264 u |
| Formula |
C48H88NO12P |
| InChI |
InChI=1S/C48H88NO12P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(51)40(38-60-62(58,59)61-48-46(56)44(54)43(53)45(55)47(48)57)49-42(52)37-39(50)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h18-21,26,28,34,36,39-41,43-48,50-51,53-57H,3-17,22-25,27,29-33,35,37-38H2,1-2H3,(H,49,52)(H,58,59)/b20-19+,21-18-,28-26+,36-34+ |
| InChIKey |
AQYBCGDDKFPKGL-OXZVHLEZNA-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/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
