| SpectraBase Spectrum ID |
J7Yl3mNEGp6 |
| Name |
PI-Cer 12:1;2O/23:1;O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
807.526163942 u |
| Formula |
C41H78NO12P |
| InChI |
InChI=1S/C41H78NO12P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-24-26-28-32(43)30-35(45)42-33(34(44)29-27-25-22-10-8-6-4-2)31-53-55(51,52)54-41-39(49)37(47)36(46)38(48)40(41)50/h17-18,27,29,32-34,36-41,43-44,46-50H,3-16,19-26,28,30-31H2,1-2H3,(H,42,45)(H,51,52)/b18-17-,29-27+ |
| InChIKey |
YEXLKSGXMCQEET-VFQHSQPTNA-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/CCCCCCCC(O)CC(=O)NC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)C(O)\C=C\CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
