| SpectraBase Spectrum ID |
EDla1t4HzFT |
| Name |
PI-Cer 19:3;2O/16:2;O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
801.479213748 u |
| Formula |
C41H72NO12P |
| InChI |
InChI=1S/C41H72NO12P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-34(44)33(31-53-55(51,52)54-41-39(49)37(47)36(46)38(48)40(41)50)42-35(45)30-32(43)28-26-24-22-20-18-14-12-10-8-6-4-2/h13,15,19-22,26-29,32-34,36-41,43-44,46-50H,3-12,14,16-18,23-25,30-31H2,1-2H3,(H,42,45)(H,51,52)/b15-13+,21-19+,22-20-,28-26-,29-27+ |
| InChIKey |
NVVBNOGXMBXXOB-BVZXYYGFNA-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\C=C/C(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\CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
