| SpectraBase Spectrum ID |
97YMWpGVJSc |
| Name |
PI-Cer 35:1;3O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
809.541814006 u |
| Formula |
C41H80NO12P |
| InChI |
InChI=1S/C41H80NO12P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-28-32(43)30-35(45)42-33(34(44)29-26-6-4-2)31-53-55(51,52)54-41-39(49)37(47)36(46)38(48)40(41)50/h18-19,32-34,36-41,43-44,46-50H,3-17,20-31H2,1-2H3,(H,42,45)(H,51,52)/b19-18- |
| InChIKey |
VYVSPSPZGGWTLM-HNENSFHCNA-N |
| Ion Polarity |
P |
| 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 |
CCCCCCCCCCCCCC\C=C/CCCCCCCCC(O)CC(=O)NC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
