| SpectraBase Spectrum ID |
CfJC7ftRcSK |
| Name |
PC O-28:7_17:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
883.645491233 u |
| Formula |
C53H90NO7P |
| InChI |
InChI=1S/C53H90NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-48-58-50-52(51-60-62(56,57)59-49-47-54(3,4)5)61-53(55)46-44-42-40-38-36-34-21-19-17-15-13-11-9-7-2/h8,10,13-16,19-22,24-25,27-28,30-31,33,35,52H,6-7,9,11-12,17-18,23,26,29,32,34,36-51H2,1-5H3/b10-8-,15-13-,16-14-,21-19-,22-20-,25-24-,28-27-,31-30-,35-33- |
| InChIKey |
PYAKPLFMIYZFDR-TWNYFXTLNA-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+CH3COO]- |
| SMILES |
CCCC\C=C/C\C=C/CCCCCCCC(=O)OC(COCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
