| SpectraBase Spectrum ID |
KanvscvquOU |
| Name |
TG 12:0_18:4_30:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
954.767640998 u |
| Formula |
C63H102O6 |
| InChI |
InChI=1S/C63H102O6/c1-4-7-10-13-16-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-38-39-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-40-37-24-22-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,23-25,27-28,30-31,33-34,37,42,45,60H,4-6,9,12-15,18,21-22,26,29,32,35-36,38-41,43-44,46-59H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,25-23-,28-27-,31-30-,34-33-,37-24-,45-42- |
| InChIKey |
MBWXXWXDVRCOFJ-GXAXATPENA-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 |
CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCC\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 |
