| SpectraBase Spectrum ID |
KMgPeP0x6zz |
| Name |
PI-Cer 13:1;2O/18:2;O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
749.447913620 u |
| Formula |
C37H68NO12P |
| InChI |
InChI=1S/C37H68NO12P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-28(39)26-31(41)38-29(30(40)25-23-21-19-12-10-8-6-4-2)27-49-51(47,48)50-37-35(45)33(43)32(42)34(44)36(37)46/h11,13-15,23,25,28-30,32-37,39-40,42-46H,3-10,12,16-22,24,26-27H2,1-2H3,(H,38,41)(H,47,48)/b13-11-,15-14-,25-23+ |
| InChIKey |
VITVBNRERKXLEE-AXLANHPMNA-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 |
CCCCCCCC\C=C\C(O)C(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)NC(=O)CC(O)CCCCCC\C=C/C=C\CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
