| SpectraBase Spectrum ID |
AAOiFx5yIae |
| Name |
DGCC 12:0_18:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryl-3-O-carboxyhydroxymethylcholine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
689.486668113 u |
| Formula |
C40H67NO8 |
| InChI |
InChI=1S/C40H67NO8/c1-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-38(43)49-36(35-48-40(39(44)45)46-33-32-41(3,4)5)34-47-37(42)30-28-26-24-22-15-13-11-9-7-2/h8,10,14,16,18-19,21,23,27,29,36,40H,6-7,9,11-13,15,17,20,22,24-26,28,30-35H2,1-5H3/b10-8-,16-14-,19-18-,23-21-,29-27- |
| InChIKey |
FSEQXYSGSPQINK-WGDHVEIRNA-N |
| Ion Polarity |
P |
| 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+H]+ |
| SMILES |
CCCCCCCCCCCC(=O)OCC(COC(OCC[N+](C)(C)C)C([O-])=O)OC(=O)C\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 |
