| SpectraBase Spectrum ID |
IcOzPgd5AhM |
| Name |
PC O-9:0_16:4 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
613.410740267 u |
| Formula |
C33H60NO7P |
| InChI |
InChI=1S/C33H60NO7P/c1-6-8-10-12-14-15-16-17-18-19-20-22-24-26-33(35)41-32(30-38-28-25-23-21-13-11-9-7-2)31-40-42(36,37)39-29-27-34(3,4)5/h8,10,14-15,17-18,20,22,32H,6-7,9,11-13,16,19,21,23-31H2,1-5H3/b10-8-,15-14-,18-17-,22-20- |
| InChIKey |
DNULMYWBDIRIMV-WGZNIWJPNA-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 |
CCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\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 |
