| SpectraBase Spectrum ID |
F7JkilYAhtd |
| Name |
PI-Cer 16:3;2O/14:1;O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
733.416613491 u |
| Formula |
C36H64NO12P |
| InChI |
InChI=1S/C36H64NO12P/c1-3-5-7-9-11-13-14-16-18-20-22-24-29(39)28(37-30(40)25-27(38)23-21-19-17-15-12-10-8-6-4-2)26-48-50(46,47)49-36-34(44)32(42)31(41)33(43)35(36)45/h7,9-10,12,14,16,22,24,27-29,31-36,38-39,41-45H,3-6,8,11,13,15,17-21,23,25-26H2,1-2H3,(H,37,40)(H,46,47)/b9-7+,12-10-,16-14+,24-22+ |
| InChIKey |
WBRCOVFSPCRLDC-NEXBPQPDNA-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 |
CCCC\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\CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
