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PG 13:0_21:2
SpectraBase Compound ID 1Henv6hjAP8
InChI InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-14-12-10-8-6-4-2/h13,15,17-18,37-38,41-42H,3-12,14,16,19-36H2,1-2H3,(H,45,46)/b15-13-,18-17-
InChIKey MMIZGQDNGBCSOY-SAYPXFITNA-N
Mol Weight 747.0 g/mol
Molecular Formula C40H75O10P
Exact Mass 746.509786 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID BKFtQzViACr
Name PG 13:0_21:2
Classification Glycerophospholipids [GP]
Comments Phosphatidylglycerol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 746.509785603 u
Formula C40H75O10P
InChI InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-14-12-10-8-6-4-2/h13,15,17-18,37-38,41-42H,3-12,14,16,19-36H2,1-2H3,(H,45,46)/b15-13-,18-17-
InChIKey MMIZGQDNGBCSOY-SAYPXFITNA-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 CCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES