| SpectraBase Spectrum ID |
5KSFckH2x3t |
| Name |
PI-Cer 49:5;3O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
997.698314650 u |
| Formula |
C55H100NO12P |
| InChI |
InChI=1S/C55H100NO12P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-46(57)44-49(59)56-47(48(58)43-41-39-37-35-14-12-10-8-6-4-2)45-67-69(65,66)68-55-53(63)51(61)50(60)52(62)54(55)64/h6,8,14,19-20,22-23,35,41,43,46-48,50-55,57-58,60-64H,3-5,7,9-13,15-18,21,24-34,36-40,42,44-45H2,1-2H3,(H,56,59)(H,65,66)/b8-6+,20-19-,23-22-,35-14+,43-41+ |
| InChIKey |
XVWLATTYIHVNCL-LKQFFREFNA-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/C\C=C/CCCCCCCCCCCCCCCC(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\CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
