| SpectraBase Spectrum ID |
BT6FAbQUYOT |
| Name |
PI-Cer 25:2;2O/22:2;O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
971.682664586 u |
| Formula |
C53H98NO12P |
| InChI |
InChI=1S/C53H98NO12P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-41-46(56)45(43-65-67(63,64)66-53-51(61)49(59)48(58)50(60)52(53)62)54-47(57)42-44(55)40-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h12,14,16,18,31,33,39,41,44-46,48-53,55-56,58-62H,3-11,13,15,17,19-30,32,34-38,40,42-43H2,1-2H3,(H,54,57)(H,63,64)/b14-12-,18-16-,33-31+,41-39+ |
| InChIKey |
XDVOTUXXHOYNLF-ANWWZCQTNA-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\CC\C=C\C(O)C(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)NC(=O)CC(O)CCCCCCCCCC\C=C/C=C\CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
