| SpectraBase Spectrum ID |
BT6AUEFFrCU |
| Name |
PI-Cer 18:3;2O/16:1;O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
789.479213748 u |
| Formula |
C40H72NO12P |
| InChI |
InChI=1S/C40H72NO12P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(43)32(30-52-54(50,51)53-40-38(48)36(46)35(45)37(47)39(40)49)41-34(44)29-31(42)27-25-23-21-19-17-14-12-10-8-6-4-2/h11,13,18-21,26,28,31-33,35-40,42-43,45-49H,3-10,12,14-17,22-25,27,29-30H2,1-2H3,(H,41,44)(H,50,51)/b13-11+,20-18+,21-19-,28-26+ |
| InChIKey |
ZVFWGBVKECXTNS-BDNLZDSWNA-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/CCCC(O)CC(=O)NC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
