| SpectraBase Spectrum ID |
TMCa06K33J |
| Name |
HBMP 20:3_22:4_22:0 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Hemibismonoacylglycerophosphate |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1170.880301768 u |
| Formula |
C70H123O11P |
| InChI |
InChI=1S/C70H123O11P/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-68(72)77-63-67(81-70(74)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2)65-79-82(75,76)78-64-66(62-71)80-69(73)60-57-54-51-48-45-42-39-35-30-27-24-21-18-15-12-9-6-3/h8-9,11-12,17-18,20-21,26-27,29-30,34,37,66-67,71H,4-7,10,13-16,19,22-25,28,31-33,35-36,38-65H2,1-3H3,(H,75,76)/b11-8-,12-9-,20-17-,21-18-,29-26-,30-27-,37-34- |
| InChIKey |
QVJBJNHLXZIGNI-YTCIPBSDNA-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)OCC(COP(O)(=O)OCC(CO)OC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\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 |
