| SpectraBase Spectrum ID |
1aKNXH1BitD |
| Name |
HBMP 16:4_18:0_12:0 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Hemibismonoacylglycerophosphate |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
924.645550802 u |
| Formula |
C52H93O11P |
| InChI |
InChI=1S/C52H93O11P/c1-4-7-10-13-16-19-21-23-24-26-28-31-34-37-40-43-52(56)63-49(45-59-50(54)41-38-35-32-29-18-15-12-9-6-3)47-61-64(57,58)60-46-48(44-53)62-51(55)42-39-36-33-30-27-25-22-20-17-14-11-8-5-2/h8,11,17,20,25,27,33,36,48-49,53H,4-7,9-10,12-16,18-19,21-24,26,28-32,34-35,37-47H2,1-3H3,(H,57,58)/b11-8-,20-17-,27-25-,36-33- |
| InChIKey |
INJRPPSHQKLMHY-YTBIGIDLNA-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 |
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)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 |
