| SpectraBase Spectrum ID |
5c5jKf7ssqg |
| Name |
HBMP 16:4_20:4_20:5 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Hemibismonoacylglycerophosphate |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1046.661200866 u |
| Formula |
C62H95O11P |
| InChI |
InChI=1S/C62H95O11P/c1-4-7-10-13-16-19-22-25-27-29-31-34-36-39-42-45-48-51-60(64)69-55-59(73-62(66)53-50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2)57-71-74(67,68)70-56-58(54-63)72-61(65)52-49-46-43-40-37-33-24-21-18-15-12-9-6-3/h7-12,16-21,25-28,31-35,37,39,42-43,46,58-59,63H,4-6,13-15,22-24,29-30,36,38,40-41,44-45,47-57H2,1-3H3,(H,67,68)/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,27-25-,28-26-,34-31-,35-32-,37-33-,42-39-,46-43- |
| InChIKey |
DJNJNXMNFSIJQB-SHDLNAPYNA-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 |
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=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)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 |
