| SpectraBase Compound ID | BxImv9ZHbyW |
|---|---|
| InChI | InChI=1S/C68H107O11P/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/h7-12,16-21,25-30,32,35,37,40-41,44,50,53,64-65,69H,4-6,13-15,22-24,31,33-34,36,38-39,42-43,45-49,51-52,54-63H2,1-3H3,(H,73,74)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-32-,40-37-,44-41-,53-50- |
| InChIKey | GZFVZKIYTQHIHJ-LNZLVVGBNA-N |
| Mol Weight | 1131.6 g/mol |
| Molecular Formula | C68H107O11P |
| Exact Mass | 1130.755101 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | D09qJHBz37L |
|---|---|
| Name | HBMP 20:4_22:6_20:3 |
| Classification | Glycerophospholipids [GP] |
| Comments | Hemibismonoacylglycerophosphate |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1130.755101252 u |
| Formula | C68H107O11P |
| InChI | InChI=1S/C68H107O11P/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/h7-12,16-21,25-30,32,35,37,40-41,44,50,53,64-65,69H,4-6,13-15,22-24,31,33-34,36,38-39,42-43,45-49,51-52,54-63H2,1-3H3,(H,73,74)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-32-,40-37-,44-41-,53-50- |
| InChIKey | GZFVZKIYTQHIHJ-LNZLVVGBNA-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 | CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(CO)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\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 |