| SpectraBase Spectrum ID |
IMJlVxMhql8 |
| Name |
PI-Cer 46:5;3O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
955.651364457 u |
| Formula |
C52H94NO12P |
| InChI |
InChI=1S/C52H94NO12P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-33-35-37-39-43(54)41-46(56)53-44(45(55)40-38-36-34-31-12-10-8-6-4-2)42-64-66(62,63)65-52-50(60)48(58)47(57)49(59)51(52)61/h4,6,12,18-19,21-22,31,38,40,43-45,47-52,54-55,57-61H,3,5,7-11,13-17,20,23-30,32-37,39,41-42H2,1-2H3,(H,53,56)(H,62,63)/b6-4+,19-18-,22-21-,31-12+,40-38+ |
| InChIKey |
GKJUBNFXPNLLSK-BYGBGEIZNA-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 |
CCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCC(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\C |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
