| SpectraBase Spectrum ID |
3DlCnTVLqt1 |
| Name |
PI-Cer 23:3;2O/12:1;O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
803.494863813 u |
| Formula |
C41H74NO12P |
| InChI |
InChI=1S/C41H74NO12P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-29-34(44)33(42-35(45)30-32(43)28-26-24-22-10-8-6-4-2)31-53-55(51,52)54-41-39(49)37(47)36(46)38(48)40(41)50/h16-17,20-21,24,26-27,29,32-34,36-41,43-44,46-50H,3-15,18-19,22-23,25,28,30-31H2,1-2H3,(H,42,45)(H,51,52)/b17-16+,21-20+,26-24-,29-27+ |
| InChIKey |
RFNSXLFLMSLVNA-RLBZPPFNNA-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)C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
