| SpectraBase Spectrum ID |
5Rx5jVRG2IY |
| Name |
HBMP 18:0_20:0_20:5 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Hemibismonoacylglycerophosphate |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1090.817701510 u |
| Formula |
C64H115O11P |
| InChI |
InChI=1S/C64H115O11P/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-62(66)71-57-61(75-64(68)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2)59-73-76(69,70)72-58-60(56-65)74-63(67)54-51-48-45-42-39-36-32-27-24-21-18-15-12-9-6-3/h7,10,16,19,25,28,33,35,41,44,60-61,65H,4-6,8-9,11-15,17-18,20-24,26-27,29-32,34,36-40,42-43,45-59H2,1-3H3,(H,69,70)/b10-7-,19-16-,28-25-,35-33-,44-41- |
| InChIKey |
NXGMHOHPVXERKM-KLGPMVFYNA-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 |
CCCCCCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
