| SpectraBase Spectrum ID |
2Mz87xrk1A6 |
| Name |
TG O-16:4_14:0_22:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
838.741426251 u |
| Formula |
C55H98O5 |
| InChI |
InChI=1S/C55H98O5/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-31-34-36-39-42-45-48-54(56)59-52-53(60-55(57)49-46-43-40-37-33-21-18-15-12-9-6-3)51-58-50-47-44-41-38-35-32-25-23-20-17-14-11-8-5-2/h8,11,17,20,24-26,32,38,41,53H,4-7,9-10,12-16,18-19,21-23,27-31,33-37,39-40,42-52H2,1-3H3/b11-8-,20-17-,26-24-,32-25-,41-38- |
| InChIKey |
FUMIEUMLRDOITR-SXPMBWCMNA-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+NH4]+ |
| SMILES |
CCCCCCCCCCCCCC(=O)OC(COCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
