| SpectraBase Spectrum ID |
7jnbWDBkUe0 |
| Name |
PI-Cer 17:1;2O/14:1;O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
751.463563684 u |
| Formula |
C37H70NO12P |
| InChI |
InChI=1S/C37H70NO12P/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-30(40)29(38-31(41)26-28(39)24-22-20-18-16-12-10-8-6-4-2)27-49-51(47,48)50-37-35(45)33(43)32(42)34(44)36(37)46/h10,12,23,25,28-30,32-37,39-40,42-46H,3-9,11,13-22,24,26-27H2,1-2H3,(H,38,41)(H,47,48)/b12-10-,25-23+ |
| InChIKey |
SSDSMMYIOZGNEP-QBEAOEMZNA-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 |
CCCCCCCCCCCC\C=C\C(O)C(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)NC(=O)CC(O)CCCCC\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
