| SpectraBase Spectrum ID |
88Mr9Mtox2U |
| Name |
HBMP 18:4_22:0_20:5 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Hemibismonoacylglycerophosphate |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1110.786401381 u |
| Formula |
C66H111O11P |
| InChI |
InChI=1S/C66H111O11P/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-39-42-45-48-51-54-57-66(70)77-63(59-73-64(68)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2)61-75-78(71,72)74-60-62(58-67)76-65(69)56-53-50-47-44-41-38-34-27-24-21-18-15-12-9-6-3/h8-9,11-12,17-18,20-21,26-27,29,34-35,37,41,43-44,46,62-63,67H,4-7,10,13-16,19,22-25,28,30-33,36,38-40,42,45,47-61H2,1-3H3,(H,71,72)/b11-8-,12-9-,20-17-,21-18-,29-26-,34-27-,37-35-,44-41-,46-43- |
| InChIKey |
SYJMQVVGGITKMV-PFQZUBQUNA-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 |
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCC(CO)OC(=O)CCCC\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 |
