| SpectraBase Spectrum ID |
6gzjcjfcByh |
| Name |
HBMP 18:0_22:0_22:6 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Hemibismonoacylglycerophosphate |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1144.864651703 u |
| Formula |
C68H121O11P |
| InChI |
InChI=1S/C68H121O11P/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-66(70)75-61-65(79-68(72)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2)63-77-80(73,74)76-62-64(60-69)78-67(71)58-55-52-49-46-43-40-36-27-24-21-18-15-12-9-6-3/h7,10,16,19,25,28,32,34,39,42,48,51,64-65,69H,4-6,8-9,11-15,17-18,20-24,26-27,29-31,33,35-38,40-41,43-47,49-50,52-63H2,1-3H3,(H,73,74)/b10-7-,19-16-,28-25-,34-32-,42-39-,51-48- |
| InChIKey |
NSGXKZYRJOXMJK-VGJADUFRNA-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)CCCCCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
