| SpectraBase Spectrum ID |
8gOTlOQWF5K |
| Name |
PI-Cer 17:3;2O/12:1;O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
719.400963426 u |
| Formula |
C35H62NO12P |
| InChI |
InChI=1S/C35H62NO12P/c1-3-5-7-9-11-12-13-14-15-17-19-21-23-28(38)27(36-29(39)24-26(37)22-20-18-16-10-8-6-4-2)25-47-49(45,46)48-35-33(43)31(41)30(40)32(42)34(35)44/h9,11,14-15,18,20-21,23,26-28,30-35,37-38,40-44H,3-8,10,12-13,16-17,19,22,24-25H2,1-2H3,(H,36,39)(H,45,46)/b11-9+,15-14+,20-18-,23-21+ |
| InChIKey |
WGBIPHYYZGDPQW-LXWWFKSENA-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 |
CCCCCC\C=C/CC(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\CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
