| SpectraBase Spectrum ID |
C6dOeQGKNbi |
| Name |
HBMP 16:0_22:0_22:6 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Hemibismonoacylglycerophosphate |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1116.833351574 u |
| Formula |
C66H117O11P |
| InChI |
InChI=1S/C66H117O11P/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-40-43-46-49-52-55-64(68)73-59-63(77-66(70)57-54-51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2)61-75-78(71,72)74-60-62(58-67)76-65(69)56-53-50-47-44-41-37-24-21-18-15-12-9-6-3/h7,10,16,19,25,27,31,33,38,40,46,49,62-63,67H,4-6,8-9,11-15,17-18,20-24,26,28-30,32,34-37,39,41-45,47-48,50-61H2,1-3H3,(H,71,72)/b10-7-,19-16-,27-25-,33-31-,40-38-,49-46- |
| InChIKey |
WELFODCTHPGCDT-MRMYYNCZNA-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 |
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
