| SpectraBase Spectrum ID |
8KKWnCTtXXC |
| Name |
PI-Cer 17:2;2O/26:2;O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
915.620064328 u |
| Formula |
C49H90NO12P |
| InChI |
InChI=1S/C49H90NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-40(51)38-43(53)50-41(42(52)37-35-33-31-29-27-16-14-12-10-8-6-4-2)39-61-63(59,60)62-49-47(57)45(55)44(54)46(56)48(49)58/h20-21,23-24,27,29,35,37,40-42,44-49,51-52,54-58H,3-19,22,25-26,28,30-34,36,38-39H2,1-2H3,(H,50,53)(H,59,60)/b21-20-,24-23-,29-27+,37-35+ |
| InChIKey |
CDMBHNZLHDXMNJ-GFLPBEHQNA-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 |
CCCCCCCCCCC\C=C/C\C=C/CCCCCCCC(O)CC(=O)NC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
