| SpectraBase Spectrum ID |
G6b8i2Ddtqs |
| Name |
PC 18:1_22:6;4O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Oxidized phosphatidylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
895.557464070 u |
| Formula |
C48H82NO12P |
| InChI |
InChI=1S/C48H82NO12P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-33-47(54)58-40-46(41-60-62(56,57)59-39-38-49(3,4)5)61-48(55)37-36-45(53)35-34-44(52)32-27-23-22-26-31-43(51)30-25-21-20-24-29-42(2)50/h13-14,21-27,29,31-32,34-35,42-46,50-53H,6-12,15-20,28,30,33,36-41H2,1-5H3/b14-13-,23-22+,25-21+,29-24-,31-26-,32-27+,35-34+ |
| InChIKey |
DPUOFWUCVRKUJI-BJFBFFNRNA-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 |
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC(O)\C=C\C(O)\C=C\C=C\C=C/C(O)C\C=C\C\C=C/C(C)O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
