| SpectraBase Spectrum ID |
J998YbgrqcF |
| Name |
PA 13:1_21:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidic acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
670.457356107 u |
| Formula |
C37H67O8P |
| InChI |
InChI=1S/C37H67O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-14-12-10-8-6-4-2/h8,10,13,15,17-18,35H,3-7,9,11-12,14,16,19-34H2,1-2H3,(H2,40,41,42)/b10-8-,15-13-,18-17- |
| InChIKey |
QGJZHIMWTDHQKR-GJGATDSHNA-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 |
CCCCCC\C=C/C\C=C/CCCCCCCCCC(=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 |
