| SpectraBase Spectrum ID |
zk3SbENmYG |
| Name |
PI-Cer 23:3;2O/16:1;O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
859.557464070 u |
| Formula |
C45H82NO12P |
| InChI |
InChI=1S/C45H82NO12P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-38(48)37(35-57-59(55,56)58-45-43(53)41(51)40(50)42(52)44(45)54)46-39(49)34-36(47)32-30-28-26-24-22-14-12-10-8-6-4-2/h18-19,23-26,31,33,36-38,40-45,47-48,50-54H,3-17,20-22,27-30,32,34-35H2,1-2H3,(H,46,49)(H,55,56)/b19-18+,25-23+,26-24-,33-31+ |
| InChIKey |
VNCKBLSSHYZHIG-XFZODWHGNA-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 |
CCCCCCCCCC\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)CCC\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
