| SpectraBase Spectrum ID |
BQcisvM5iFs |
| Name |
HBMP 12:0_16:4_12:0 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Hemibismonoacylglycerophosphate |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
840.551650415 u |
| Formula |
C46H81O11P |
| InChI |
InChI=1S/C46H81O11P/c1-4-7-10-13-16-19-20-21-22-25-28-31-34-37-46(50)57-43(39-53-44(48)35-32-29-26-23-17-14-11-8-5-2)41-55-58(51,52)54-40-42(38-47)56-45(49)36-33-30-27-24-18-15-12-9-6-3/h7,10,16,19,21-22,28,31,42-43,47H,4-6,8-9,11-15,17-18,20,23-27,29-30,32-41H2,1-3H3,(H,51,52)/b10-7-,19-16-,22-21-,31-28- |
| InChIKey |
XSMUNMSKYZVJIR-RUYSNDFLNA-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)CC\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 |
