| SpectraBase Spectrum ID |
BDeIVQI5ioN |
| Name |
TG 12:0_22:3_38:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1135.049342158 u |
| Formula |
C75H138O6 |
| InChI |
InChI=1S/C75H138O6/c1-4-7-10-13-16-19-21-23-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-47-49-51-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-52-50-48-45-28-26-24-22-20-17-14-11-8-5-2/h17,20,24,26-27,29,45,48,72H,4-16,18-19,21-23,25,28,30-44,46-47,49-71H2,1-3H3/b20-17-,26-24-,29-27-,48-45- |
| InChIKey |
GWRAKQCYMGSYQM-QWVNSVSLNA-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 |
CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
