| SpectraBase Spectrum ID |
ArIALv3hrx2 |
| Name |
HBMP 20:1_22:0_18:5 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Hemibismonoacylglycerophosphate |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1116.833351574 u |
| Formula |
C66H117O11P |
| InChI |
InChI=1S/C66H117O11P/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-39-42-45-48-51-54-57-66(70)77-63(59-73-64(68)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)61-75-78(71,72)74-60-62(58-67)76-65(69)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,26-27,29,34,40,43,49,52,62-63,67H,4-8,10-11,13-17,19-20,22-25,28,30-33,35-39,41-42,44-48,50-51,53-61H2,1-3H3,(H,71,72)/b12-9-,21-18-,29-26-,34-27-,43-40-,52-49- |
| InChIKey |
NWHZIBSXMCABLY-JKASAZDZNA-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 |
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCC(CO)OC(=O)CCCCCCCCC\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
