| SpectraBase Spectrum ID |
3QrGSHx4c73 |
| Name |
HBMP 18:2_18:2_18:2 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Hemibismonoacylglycerophosphate |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1032.739451188 u |
| Formula |
C60H105O11P |
| InChI |
InChI=1S/C60H105O11P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58(62)67-53-57(71-60(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)55-69-72(65,66)68-54-56(52-61)70-59(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,56-57,61H,4-15,22-24,31-55H2,1-3H3,(H,65,66)/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27- |
| InChIKey |
KRFADLGZASUBPY-BBWANDEANA-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 |
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
