| SpectraBase Spectrum ID |
7eaIex3Gj2n |
| Name |
PI-Cer 47:4;3O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
971.682664586 u |
| Formula |
C53H98NO12P |
| InChI |
InChI=1S/C53H98NO12P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-44(55)42-47(57)54-45(46(56)41-39-37-35-12-10-8-6-4-2)43-65-67(63,64)66-53-51(61)49(59)48(58)50(60)52(53)62/h10,12,18-19,21-22,39,41,44-46,48-53,55-56,58-62H,3-9,11,13-17,20,23-38,40,42-43H2,1-2H3,(H,54,57)(H,63,64)/b12-10+,19-18-,22-21-,41-39+ |
| InChIKey |
DTHKNFVDZWVFNI-CLPCRSLFNA-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 |
CCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCC(O)CC(=O)NC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
