| SpectraBase Compound ID | boKr1DtpDt |
|---|---|
| InChI | InChI=1S/C60H99O11P/c1-4-7-10-13-16-19-22-25-27-28-30-33-36-39-42-45-48-51-60(64)71-57(53-67-58(62)49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2)55-69-72(65,66)68-54-56(52-61)70-59(63)50-47-44-41-38-35-31-24-21-18-15-12-9-6-3/h7,9-10,12,16,18-19,21,25,27,30-31,33,35,39,41-42,44,56-57,61H,4-6,8,11,13-15,17,20,22-24,26,28-29,32,34,36-38,40,43,45-55H2,1-3H3,(H,65,66)/b10-7-,12-9-,19-16-,21-18-,27-25-,33-30-,35-31-,42-39-,44-41- |
| InChIKey | DUOPMLKMGXDHAQ-PTCPETAANA-N |
| Mol Weight | 1027.4 g/mol |
| Molecular Formula | C60H99O11P |
| Exact Mass | 1026.692501 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | obU5qCBlhG |
|---|---|
| Name | HBMP 16:4_20:5_18:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Hemibismonoacylglycerophosphate |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1026.692500995 u |
| Formula | C60H99O11P |
| InChI | InChI=1S/C60H99O11P/c1-4-7-10-13-16-19-22-25-27-28-30-33-36-39-42-45-48-51-60(64)71-57(53-67-58(62)49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2)55-69-72(65,66)68-54-56(52-61)70-59(63)50-47-44-41-38-35-31-24-21-18-15-12-9-6-3/h7,9-10,12,16,18-19,21,25,27,30-31,33,35,39,41-42,44,56-57,61H,4-6,8,11,13-15,17,20,22-24,26,28-29,32,34,36-38,40,43,45-55H2,1-3H3,(H,65,66)/b10-7-,12-9-,19-16-,21-18-,27-25-,33-30-,35-31-,42-39-,44-41- |
| InChIKey | DUOPMLKMGXDHAQ-PTCPETAANA-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 | CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\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 |