| SpectraBase Spectrum ID |
Jj6TnUGoU7G |
| Name |
PI-Cer 20:2;2O/12:1;O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
763.463563684 u |
| Formula |
C38H70NO12P |
| InChI |
InChI=1S/C38H70NO12P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-31(41)30(39-32(42)27-29(40)25-23-21-19-10-8-6-4-2)28-50-52(48,49)51-38-36(46)34(44)33(43)35(45)37(38)47/h17-18,21,23-24,26,29-31,33-38,40-41,43-47H,3-16,19-20,22,25,27-28H2,1-2H3,(H,39,42)(H,48,49)/b18-17+,23-21-,26-24+ |
| InChIKey |
XQWGMGIIIFJSKE-GGHKEBGTNA-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 |
CCCCCCCCCCC\C=C\CC\C=C\C(O)C(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)NC(=O)CC(O)C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
