| SpectraBase Spectrum ID |
BvhW4URoQT0 |
| Name |
PC 16:0_22:5;2O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
839.567634832 u |
| Formula |
C46H82NO10P |
| InChI |
InChI=1S/C46H82NO10P/c1-6-8-9-10-11-12-13-17-21-24-27-30-33-36-45(50)54-40-42(41-56-58(52,53)55-39-38-47(3,4)5)57-46(51)37-34-31-28-25-22-19-16-14-15-18-20-23-26-29-32-35-44(49)43(48)7-2/h14-15,19-20,22-23,28-29,31-32,42-44,48-49H,6-13,16-18,21,24-27,30,33-41H2,1-5H3/b15-14+,22-19+,23-20+,31-28+,32-29+ |
| InChIKey |
PGMVHGUSUSURFD-NCBZJDCGNA-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 |
CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CC(O)C(O)CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
