| SpectraBase Spectrum ID |
HEnStVCKW4o |
| Name |
PG O-18:5_15:0 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
712.467920791 u |
| Formula |
C39H69O9P |
| InChI |
InChI=1S/C39H69O9P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-45-35-38(36-47-49(43,44)46-34-37(41)33-40)48-39(42)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20,22,26,28,37-38,40-41H,3-4,6,8-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3,(H,43,44)/b7-5-,13-11-,18-17-,22-20-,28-26- |
| InChIKey |
JEMYOXHVASLDOK-LPHKCNJWNA-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 |
CCCCCCCCCCCCCCC(=O)OC(COCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCC(O)CO |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
