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HBMP 20:0_22:0_20:5
SpectraBase Compound ID 3hqfTYqydRa
InChI InChI=1S/C68H123O11P/c1-4-7-10-13-16-19-22-25-28-31-32-35-38-41-44-47-50-53-56-59-68(72)79-65(61-75-66(70)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)63-77-80(73,74)76-62-64(60-69)78-67(71)58-55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3/h8,11,17,20,26,29,36,39,45,48,64-65,69H,4-7,9-10,12-16,18-19,21-25,27-28,30-35,37-38,40-44,46-47,49-63H2,1-3H3,(H,73,74)/b11-8-,20-17-,29-26-,39-36-,48-45-
InChIKey BEYBHBAVCICATP-RDTRJNQUNA-N
Mol Weight 1147.7 g/mol
Molecular Formula C68H123O11P
Exact Mass 1146.880302 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID DJagoOerfeJ
Name HBMP 20:0_22:0_20:5
Classification Glycerophospholipids [GP]
Comments Hemibismonoacylglycerophosphate
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 1146.880301768 u
Formula C68H123O11P
InChI InChI=1S/C68H123O11P/c1-4-7-10-13-16-19-22-25-28-31-32-35-38-41-44-47-50-53-56-59-68(72)79-65(61-75-66(70)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)63-77-80(73,74)76-62-64(60-69)78-67(71)58-55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3/h8,11,17,20,26,29,36,39,45,48,64-65,69H,4-7,9-10,12-16,18-19,21-25,27-28,30-35,37-38,40-44,46-47,49-63H2,1-3H3,(H,73,74)/b11-8-,20-17-,29-26-,39-36-,48-45-
InChIKey BEYBHBAVCICATP-RDTRJNQUNA-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 CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES