| SpectraBase Spectrum ID |
ItObtAMTZNs |
| Name |
HBMP 16:3_20:0_20:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Hemibismonoacylglycerophosphate |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1064.802051446 u |
| Formula |
C62H113O11P |
| InChI |
InChI=1S/C62H113O11P/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/h9,12,18,21,25,27,33,37,58-59,63H,4-8,10-11,13-17,19-20,22-24,26,28-32,34-36,38-57H2,1-3H3,(H,67,68)/b12-9-,21-18-,27-25-,37-33- |
| InChIKey |
YVUPGYFJSNSALQ-GDEMGNLHNA-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)CCCCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OCC(CO)OC(=O)CCCCC\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 |
