| SpectraBase Spectrum ID |
KNbiNfVWjy1 |
| Name |
HBMP 22:6_22:6_14:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Hemibismonoacylglycerophosphate |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1074.692500995 u |
| Formula |
C64H99O11P |
| InChI |
InChI=1S/C64H99O11P/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-39-42-45-48-51-54-63(67)74-60(56-65)58-72-76(69,70)73-59-61(57-71-62(66)53-50-47-44-41-38-21-18-15-12-9-6-3)75-64(68)55-52-49-46-43-40-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,15-20,24-27,30-33,36-37,39-40,45-46,48-49,60-61,65H,4-6,9,12-14,21-23,28-29,34-35,38,41-44,47,50-59H2,1-3H3,(H,69,70)/b10-7-,11-8-,18-15-,19-16-,20-17-,26-24-,27-25-,32-30-,33-31-,39-36-,40-37-,48-45-,49-46- |
| InChIKey |
JEKYEEUDMNGNEK-AKJREQPQNA-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 |
CCCC\C=C/CCCCCCCC(=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 |
