| SpectraBase Spectrum ID |
3CQgnAipRxj |
| Name |
PI-Cer 21:1;2O/12:1;O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
779.494863813 u |
| Formula |
C39H74NO12P |
| InChI |
InChI=1S/C39H74NO12P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-27-32(42)31(40-33(43)28-30(41)26-24-22-20-10-8-6-4-2)29-51-53(49,50)52-39-37(47)35(45)34(44)36(46)38(39)48/h22,24-25,27,30-32,34-39,41-42,44-48H,3-21,23,26,28-29H2,1-2H3,(H,40,43)(H,49,50)/b24-22-,27-25+ |
| InChIKey |
HLKVFMAFAZKPFU-NJCAQNPBNA-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 |
CCCCCCCCCCCCCCCC\C=C\C(O)C(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)NC(=O)CC(O)C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
