| SpectraBase Spectrum ID |
KmYGbIZ4Qe1 |
| Name |
PC 18:1_18:2;2O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
815.567634832 u |
| Formula |
C44H82NO10P |
| InChI |
InChI=1S/C44H82NO10P/c1-6-8-10-11-12-13-14-15-16-17-18-21-24-27-31-35-43(46)51-39-42(40-53-56(49,50)52-38-37-45(3,4)5)54-44(47)36-32-28-25-22-19-20-23-26-30-34-41(55-48)33-29-9-7-2/h15-16,23,26,30,34,41-42H,6-14,17-22,24-25,27-29,31-33,35-40H2,1-5H3,(H-,48,49,50)/b16-15-,26-23-,34-30+ |
| InChIKey |
CBDBHTNGRMTDJS-XMRKMLFINA-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 |
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C=C/C(CCCCC)OO |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
