SpectraBase Spectrum ID |
B1psJXRhDYV |
Name |
TG 9:0_18:0_36:7 |
Classification |
Glycerolipids [GL] |
Comments |
Triacylglyceride |
Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
1002.861541385 u |
Formula |
C66H114O6 |
InChI |
InChI=1S/C66H114O6/c1-4-7-10-13-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-44-46-48-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-15-12-9-6-3)72-66(69)60-57-54-51-49-47-45-42-23-21-19-17-14-11-8-5-2/h7,10,16,18,22,24,26-27,29-30,32-33,35-36,63H,4-6,8-9,11-15,17,19-21,23,25,28,31,34,37-62H2,1-3H3/b10-7-,18-16-,24-22-,27-26-,30-29-,33-32-,36-35- |
InChIKey |
XKOFJRKXDXDARX-PBWAHVDYNA-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 |
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCCCCCCC\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 |