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ADGGA 12:0_12:0_18:5
SpectraBase Compound ID JTCd0CUPTZS
InChI InChI=1S/C51H84O12/c1-4-7-10-13-16-19-20-21-22-23-24-27-28-31-34-37-43(52)59-40-42(61-44(53)38-35-32-29-25-17-14-11-8-5-2)41-60-51-49(47(56)46(55)48(63-51)50(57)58)62-45(54)39-36-33-30-26-18-15-12-9-6-3/h7,10,16,19,21-22,24,27,31,34,42,46-49,51,55-56H,4-6,8-9,11-15,17-18,20,23,25-26,28-30,32-33,35-41H2,1-3H3,(H,57,58)/b10-7-,19-16-,22-21-,27-24-,34-31-
InChIKey QZAPQYZUTYQCJM-BHMSZCFKNA-N
Mol Weight 889.2 g/mol
Molecular Formula C51H84O12
Exact Mass 888.596278 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID GdnRfic1CjX
Name ADGGA 12:0_12:0_18:5
Classification Glycerolipids [GL]
Comments Acyl diacylglyceryl glucuronide
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 888.596278133 u
Formula C51H84O12
InChI InChI=1S/C51H84O12/c1-4-7-10-13-16-19-20-21-22-23-24-27-28-31-34-37-43(52)59-40-42(61-44(53)38-35-32-29-25-17-14-11-8-5-2)41-60-51-49(47(56)46(55)48(63-51)50(57)58)62-45(54)39-36-33-30-26-18-15-12-9-6-3/h7,10,16,19,21-22,24,27,31,34,42,46-49,51,55-56H,4-6,8-9,11-15,17-18,20,23,25-26,28-30,32-33,35-41H2,1-3H3,(H,57,58)/b10-7-,19-16-,22-21-,27-24-,34-31-
InChIKey QZAPQYZUTYQCJM-BHMSZCFKNA-N
Ion Polarity N
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-H]-
SMILES CCCCCCCCCCCC(=O)OC(COC1OC(C(O)C(O)C1OC(=O)CCCCCCCCCCC)C(O)=O)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