| SpectraBase Spectrum ID |
HT9JwqbN4cm |
| Name |
PI-Cer 31:2;3O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
751.463563684 u |
| Formula |
C37H70NO12P |
| InChI |
InChI=1S/C37H70NO12P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24-28(39)26-31(41)38-29(30(40)25-22-6-4-2)27-49-51(47,48)50-37-35(45)33(43)32(42)34(44)36(37)46/h15-16,22,25,28-30,32-37,39-40,42-46H,3-14,17-21,23-24,26-27H2,1-2H3,(H,38,41)(H,47,48)/b16-15-,25-22+ |
| InChIKey |
QVVNRGZMPZWKEP-MQZNJMRQNA-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 |
CCCCCCCCCCC\C=C/CCCCCCCC(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 |
