| SpectraBase Spectrum ID |
37luxetH3R2 |
| Name |
PI-Cer 23:3;2O/20:2;O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
913.604414264 u |
| Formula |
C49H88NO12P |
| InChI |
InChI=1S/C49H88NO12P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-42(52)41(39-61-63(59,60)62-49-47(57)45(55)44(54)46(56)48(49)58)50-43(53)38-40(51)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h12,14,18,20-22,27,29,35,37,40-42,44-49,51-52,54-58H,3-11,13,15-17,19,23-26,28,30-34,36,38-39H2,1-2H3,(H,50,53)(H,59,60)/b14-12-,21-20+,22-18-,29-27+,37-35+ |
| InChIKey |
YYMFDEXZHCGFBJ-PUGZRWPKNA-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 |
CCCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)NC(=O)CC(O)CCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
