SpectraBase Compound ID | FlMHgXxBxCw |
---|---|
InChI | InChI=1S/C32H61O10P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-32(36)42-30(27-39-31(35)23-4-2)28-41-43(37,38)40-26-29(34)25-33/h11-12,29-30,33-34H,3-10,13-28H2,1-2H3,(H,37,38)/b12-11- |
InChIKey | NGYUNSGWZFZTLC-QXMHVHEDNA-N |
Mol Weight | 636.8 g/mol |
Molecular Formula | C32H61O10P |
Exact Mass | 636.400235 g/mol |
SpectraBase Spectrum ID | 4mxxILSoxhA |
---|---|
Name | PG 4:0_22:1 |
Classification | Glycerophospholipids [GP] |
Comments | Phosphatidylglycerol |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 636.400235152 u |
Formula | C32H61O10P |
InChI | InChI=1S/C32H61O10P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-32(36)42-30(27-39-31(35)23-4-2)28-41-43(37,38)40-26-29(34)25-33/h11-12,29-30,33-34H,3-10,13-28H2,1-2H3,(H,37,38)/b12-11- |
InChIKey | NGYUNSGWZFZTLC-QXMHVHEDNA-N |
Ion Polarity | P |
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+NH4]+ |
SMILES | CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC(COC(=O)CCC)COP(O)(=O)OCC(O)CO |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |