| SpectraBase Spectrum ID |
JhfcRMwkymo |
| Name |
TG 18:5_19:1_19:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
902.736340870 u |
| Formula |
C59H98O6 |
| InChI |
InChI=1S/C59H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18-19,21-22,27-32,36,39,45,48,56H,4-8,10-11,13-17,20,23-26,33-35,37-38,40-44,46-47,49-55H2,1-3H3/b12-9-,21-18-,22-19-,30-27-,31-28-,32-29-,39-36-,48-45- |
| InChIKey |
BBCIQWZXUOCFMZ-ACDOBXHENA-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\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/C\C=C/CCCCCC)COC(=O)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 |
