| SpectraBase Spectrum ID |
3tME986Xwsf |
| Name |
PI-Cer 14:1;2O/12:1;O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
681.385313362 u |
| Formula |
C32H60NO12P |
| InChI |
InChI=1S/C32H60NO12P/c1-3-5-7-9-11-12-14-16-18-20-25(35)24(33-26(36)21-23(34)19-17-15-13-10-8-6-4-2)22-44-46(42,43)45-32-30(40)28(38)27(37)29(39)31(32)41/h15,17-18,20,23-25,27-32,34-35,37-41H,3-14,16,19,21-22H2,1-2H3,(H,33,36)(H,42,43)/b17-15-,20-18+ |
| InChIKey |
YKJAKUCVECJVBB-GZPGGVKTNA-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 |
CCCCCCCCC\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 |
