| SpectraBase Spectrum ID |
A2StnBSz4jO |
| Name |
HBMP 12:0_20:5_12:0 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Hemibismonoacylglycerophosphate |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
894.598600608 u |
| Formula |
C50H87O11P |
| InChI |
InChI=1S/C50H87O11P/c1-4-7-10-13-16-19-20-21-22-23-24-25-26-29-32-35-38-41-50(54)61-47(43-57-48(52)39-36-33-30-27-17-14-11-8-5-2)45-59-62(55,56)58-44-46(42-51)60-49(53)40-37-34-31-28-18-15-12-9-6-3/h7,10,16,19,21-22,24-25,29,32,46-47,51H,4-6,8-9,11-15,17-18,20,23,26-28,30-31,33-45H2,1-3H3,(H,55,56)/b10-7-,19-16-,22-21-,25-24-,32-29- |
| InChIKey |
QDRYHKNHYUNRKL-FBSBXCKBNA-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 |
CCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(CO)OC(=O)CCCCCCCCCCC)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 |
