| SpectraBase Compound ID | 3ADv25CsAIb |
|---|---|
| InChI | InChI=1S/C68H113O11P/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/h7,9-10,12,16,18-19,21,25,27-28,30,32,35,37,40-41,44,50,53,64-65,69H,4-6,8,11,13-15,17,20,22-24,26,29,31,33-34,36,38-39,42-43,45-49,51-52,54-63H2,1-3H3,(H,73,74)/b10-7-,12-9-,19-16-,21-18-,28-25-,30-27-,35-32-,40-37-,44-41-,53-50- |
| InChIKey | NTSVIEXFYQDVTP-NYNFKZHLNA-N |
| Mol Weight | 1137.6 g/mol |
| Molecular Formula | C68H113O11P |
| Exact Mass | 1136.802051 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8bYyazaXKsU |
|---|---|
| Name | HBMP 20:4_22:6_20:0 |
| Classification | Glycerophospholipids [GP] |
| Comments | Hemibismonoacylglycerophosphate |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1136.802051446 u |
| Formula | C68H113O11P |
| InChI | InChI=1S/C68H113O11P/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/h7,9-10,12,16,18-19,21,25,27-28,30,32,35,37,40-41,44,50,53,64-65,69H,4-6,8,11,13-15,17,20,22-24,26,29,31,33-34,36,38-39,42-43,45-49,51-52,54-63H2,1-3H3,(H,73,74)/b10-7-,12-9-,19-16-,21-18-,28-25-,30-27-,35-32-,40-37-,44-41-,53-50- |
| InChIKey | NTSVIEXFYQDVTP-NYNFKZHLNA-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 | CCCCCCCCCCCCCCCCCCCC(=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 |