| SpectraBase Spectrum ID |
KfPEarhN1au |
| Name |
DGTS 18:5_18:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryltrimethylhomo-Ser |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
747.507403559 u |
| Formula |
C46H69NO7 |
| InChI |
InChI=1S/C46H69NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44(48)53-41-42(40-52-39-38-43(46(50)51)47(3,4)5)54-45(49)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,42-43H,6-7,12-13,18-19,24-25,30-31,36-41H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33- |
| InChIKey |
NELVRNUPBMWQMC-IYICPNJGNA-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 |
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC(=O)OCC(COCCC(C([O-])=O)[N+](C)(C)C)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 |
