| SpectraBase Spectrum ID |
IPnjMw00w1w |
| Name |
HBMP 18:3_18:5_20:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Hemibismonoacylglycerophosphate |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1054.723801124 u |
| Formula |
C62H103O11P |
| InChI |
InChI=1S/C62H103O11P/c1-4-7-10-13-16-19-22-25-28-29-32-33-36-39-42-45-48-51-60(64)69-55-59(73-62(66)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)57-71-74(67,68)70-56-58(54-63)72-61(65)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,25-28,30-31,38,41,47,50,58-59,63H,4-7,10,13-16,19,22-24,29,32-37,39-40,42-46,48-49,51-57H2,1-3H3,(H,67,68)/b11-8-,12-9-,20-17-,21-18-,28-25-,30-26-,31-27-,41-38-,50-47- |
| InChIKey |
WVVPXPPTISEKDD-NGFMOZSYNA-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 |
CCCCCCCC\C=C/CCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(CO)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)C\C=C/C\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 |
