| SpectraBase Spectrum ID |
KDC4u893k5L |
| Name |
PI-Cer 25:1;3O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
669.385313362 u |
| Formula |
C31H60NO12P |
| InChI |
InChI=1S/C31H60NO12P/c1-3-5-7-8-9-10-11-12-13-14-15-17-18-22(33)20-25(35)32-23(24(34)19-16-6-4-2)21-43-45(41,42)44-31-29(39)27(37)26(36)28(38)30(31)40/h16,19,22-24,26-31,33-34,36-40H,3-15,17-18,20-21H2,1-2H3,(H,32,35)(H,41,42)/b19-16+ |
| InChIKey |
XHGPYSRIYBBEHT-KNTRCKAVNA-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 |
CCCCCCCCCCCCCCC(O)CC(=O)NC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)C(O)\C=C\CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
