| SpectraBase Spectrum ID |
Bru0Fyw5VQq |
| Name |
TG 12:0_14:0_32:8 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
930.767640998 u |
| Formula |
C61H102O6 |
| InChI |
InChI=1S/C61H102O6/c1-4-7-10-13-16-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-18-15-12-9-6-3)67-61(64)55-52-49-46-43-39-20-17-14-11-8-5-2/h7,10,16,19,22-23,25-26,28-29,31-32,34-35,37-38,58H,4-6,8-9,11-15,17-18,20-21,24,27,30,33,36,39-57H2,1-3H3/b10-7-,19-16-,23-22-,26-25-,29-28-,32-31-,35-34-,38-37- |
| InChIKey |
NCOWEQRIUYATBF-ZNCBBAQWNA-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+Na]+ |
| SMILES |
CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCC\C=C/C\C=C/C\C=C/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 |
