| SpectraBase Spectrum ID |
2sMDHd3BpyP |
| Name |
PA 6:0_18:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidic acid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
528.285205399 u |
| Formula |
C27H45O8P |
| InChI |
InChI=1S/C27H45O8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22-27(29)35-25(24-34-36(30,31)32)23-33-26(28)21-19-6-4-2/h5,7,9-10,12-13,15-16,25H,3-4,6,8,11,14,17-24H2,1-2H3,(H2,30,31,32)/b7-5-,10-9-,13-12-,16-15- |
| InChIKey |
GJICBXFCXZBUFF-KUXGPOOQNA-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(=O)OCC(COP(O)(O)=O)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
