| SpectraBase Spectrum ID |
4FNhdCB5euo |
| Name |
HBMP 18:1_22:6_14:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Hemibismonoacylglycerophosphate |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1028.708151059 u |
| Formula |
C60H101O11P |
| InChI |
InChI=1S/C60H101O11P/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-33-36-39-42-45-48-51-60(64)71-57(53-67-58(62)49-46-43-40-37-34-21-18-15-12-9-6-3)55-69-72(65,66)68-54-56(52-61)70-59(63)50-47-44-41-38-35-32-30-25-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24-26,28-30,33,36,42,45,56-57,61H,4-6,8-9,11-14,17,20-23,27,31-32,34-35,37-41,43-44,46-55H2,1-3H3,(H,65,66)/b10-7-,18-15-,19-16-,26-24-,29-28-,30-25-,36-33-,45-42- |
| InChIKey |
FZWCGJAXRWITEI-XNKGYJSSNA-N |
| Ion Polarity |
P |
| 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+NH4]+ |
| SMILES |
CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COP(O)(=O)OCC(COC(=O)CCCCCCC\C=C/CCCC)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 |
