| SpectraBase Spectrum ID |
EtDYew0tc6 |
| Name |
PC O-28:1_26:5 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1015.833292006 u |
| Formula |
C62H114NO7P |
| InChI |
InChI=1S/C62H114NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-34-36-38-40-42-44-46-48-50-52-54-57-67-59-61(60-69-71(65,66)68-58-56-63(3,4)5)70-62(64)55-53-51-49-47-45-43-41-39-37-35-33-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23-24,26-27,29,35,37,61H,6-8,10,12-14,16,18-20,22,25,28,30-34,36,38-60H2,1-5H3/b11-9-,17-15-,23-21-,26-24-,29-27-,37-35- |
| InChIKey |
NMTPWTCXJHGKRO-IZXOZHRZNA-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+HCOO]- |
| SMILES |
CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\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 |
