| SpectraBase Spectrum ID |
FipV5uusoMc |
| Name |
PA 18:1_26:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidic acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
810.613856751 u |
| Formula |
C47H87O8P |
| InChI |
InChI=1S/C47H87O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-47(49)55-45(44-54-56(50,51)52)43-53-46(48)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h15,17-18,20-21,27,45H,3-14,16,19,22-26,28-44H2,1-2H3,(H2,50,51,52)/b17-15-,21-20-,27-18- |
| InChIKey |
QNUDTJZVOXWQGX-IINMVKDTNA-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/CCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
