| SpectraBase Spectrum ID |
5vcaOeJqHz7 |
| Name |
PI-Cer 24:3;2O/16:2;O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
871.557464070 u |
| Formula |
C46H82NO12P |
| InChI |
InChI=1S/C46H82NO12P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(49)38(36-58-60(56,57)59-46-44(54)42(52)41(51)43(53)45(46)55)47-40(50)35-37(48)33-31-29-27-25-23-14-12-10-8-6-4-2/h19-20,24-27,31-34,37-39,41-46,48-49,51-55H,3-18,21-23,28-30,35-36H2,1-2H3,(H,47,50)(H,56,57)/b20-19+,26-24+,27-25-,33-31-,34-32+ |
| InChIKey |
NPYSOKYTYRFPJE-VNSQFAQKNA-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\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\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
