| SpectraBase Spectrum ID |
IsxqS5ByZgX |
| Name |
HBMP 16:4_22:1_18:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Hemibismonoacylglycerophosphate |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1060.770751317 u |
| Formula |
C62H109O11P |
| InChI |
InChI=1S/C62H109O11P/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-35-38-41-44-47-50-53-62(66)73-59(55-69-60(64)51-48-45-42-39-36-34-31-26-23-20-17-14-11-8-5-2)57-71-74(67,68)70-56-58(54-63)72-61(65)52-49-46-43-40-37-33-24-21-18-15-12-9-6-3/h9,12,18,21,25-27,31,33,37,43,46,58-59,63H,4-8,10-11,13-17,19-20,22-24,28-30,32,34-36,38-42,44-45,47-57H2,1-3H3,(H,67,68)/b12-9-,21-18-,27-25-,31-26-,37-33-,46-43- |
| InChIKey |
PYLNHGQYBNJNAY-GEUBXBJTNA-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 |
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OCC(CO)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 |
