| SpectraBase Spectrum ID |
D0GSZ4sL3Mt |
| Name |
HBMP 22:6_22:6_12:0 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Hemibismonoacylglycerophosphate |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1048.676850930 u |
| Formula |
C62H97O11P |
| InChI |
InChI=1S/C62H97O11P/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-35-37-40-43-46-49-52-61(65)72-58(54-63)56-70-74(67,68)71-57-59(55-69-60(64)51-48-45-42-39-18-15-12-9-6-3)73-62(66)53-50-47-44-41-38-36-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,23-26,29-32,35-38,43-44,46-47,58-59,63H,4-6,9,12-15,18,21-22,27-28,33-34,39-42,45,48-57H2,1-3H3,(H,67,68)/b10-7-,11-8-,19-16-,20-17-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-,46-43-,47-44- |
| InChIKey |
AIRWSVRVZSYYTG-NPHBWQISNA-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)CC\C=C/C\C=C/C\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 |
