| SpectraBase Spectrum ID |
HmQcKpoKhRP |
| Name |
PI-Cer 49:2;3O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1003.745264843 u |
| Formula |
C55H106NO12P |
| InChI |
InChI=1S/C55H106NO12P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-46(57)44-49(59)56-47(48(58)43-41-8-6-4-2)45-67-69(65,66)68-55-53(63)51(61)50(60)52(62)54(55)64/h20-21,23-24,46-48,50-55,57-58,60-64H,3-19,22,25-45H2,1-2H3,(H,56,59)(H,65,66)/b21-20-,24-23- |
| InChIKey |
HMOVWYKJMINGGV-IFLFXUNCNA-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\C=C/C\C=C/CCCCCCCCCCCCCCCCCC(O)CC(=O)NC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
