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TG 9:0_18:0_36:7
SpectraBase Compound ID C5BCVhXhrCi
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
Mol Weight 1003.6 g/mol
Molecular Formula C66H114O6
Exact Mass 1002.861541 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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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