| SpectraBase Spectrum ID |
5QPE8IdPbTi |
| Name |
PA 13:1_17:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidic acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
616.410405914 u |
| Formula |
C33H61O8P |
| InChI |
InChI=1S/C33H61O8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-33(35)41-31(30-40-42(36,37)38)29-39-32(34)27-25-23-21-19-14-12-10-8-6-4-2/h8,10,15-16,31H,3-7,9,11-14,17-30H2,1-2H3,(H2,36,37,38)/b10-8-,16-15- |
| InChIKey |
RWJRIJINSGNMHN-NNHMMQODNA-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 |
CCCCCCC\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCC)COP(O)(O)=O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
