| SpectraBase Spectrum ID |
GtZ0nDKIppA |
| Name |
PG 21:1_24:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
898.666286247 u |
| Formula |
C51H95O10P |
| InChI |
InChI=1S/C51H95O10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-43-51(55)61-49(47-60-62(56,57)59-45-48(53)44-52)46-58-50(54)42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h15,17,20-23,48-49,52-53H,3-14,16,18-19,24-47H2,1-2H3,(H,56,57)/b17-15-,22-20-,23-21- |
| InChIKey |
QMHFOJHGBRXFLT-RWLIYIGXNA-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 |
CCCCCCCCC\C=C/CCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
