| SpectraBase Spectrum ID |
BrwFdxhmPUL |
| Name |
TG 9:0_13:1_30:7 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
846.673740612 u |
| Formula |
C55H90O6 |
| InChI |
InChI=1S/C55H90O6/c1-4-7-10-13-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-15-12-9-6-3)61-55(58)49-46-43-40-37-19-17-14-11-8-5-2/h7,10-11,14,16,18,21-22,24-25,27-28,30-31,33-34,52H,4-6,8-9,12-13,15,17,19-20,23,26,29,32,35-51H2,1-3H3/b10-7-,14-11-,18-16-,22-21-,25-24-,28-27-,31-30-,34-33- |
| InChIKey |
BETPIOBGSATRKG-TZPXBQHVNA-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 |
CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
