| SpectraBase Spectrum ID |
E4XCq0vFEFz |
| Name |
PI-Cer 18:3;2O/19:1;O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
831.526163942 u |
| Formula |
C43H78NO12P |
| InChI |
InChI=1S/C43H78NO12P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-34(45)32-37(47)44-35(36(46)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)33-55-57(53,54)56-43-41(51)39(49)38(48)40(50)42(43)52/h12,14,19-21,23,29,31,34-36,38-43,45-46,48-52H,3-11,13,15-18,22,24-28,30,32-33H2,1-2H3,(H,44,47)(H,53,54)/b14-12+,20-19-,23-21+,31-29+ |
| InChIKey |
RXWHBPFOVGZATG-PWRBWSCGNA-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/CCCCCC(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 |
