| SpectraBase Spectrum ID |
1RA6YhO37R7 |
| Name |
Ac3PIM2 17:0_18:2_18:0(methyl) |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Triacylated phosphatidylinositol dimannoside |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1452.923742265 u |
| Formula |
C75H137O24P |
| InChI |
InChI=1S/C75H137O24P/c1-5-8-11-14-17-19-21-23-25-27-28-30-32-38-43-48-59(77)91-52-56(94-61(79)50-45-40-33-31-29-26-24-22-20-18-15-12-9-6-2)53-93-100(89,90)99-73-71(97-74-69(87)64(82)62(80)57(51-76)95-74)67(85)66(84)68(86)72(73)98-75-70(88)65(83)63(81)58(96-75)54-92-60(78)49-44-39-35-34-37-42-47-55(4)46-41-36-16-13-10-7-3/h32,38,43,48,55-58,62-76,80-88H,5-31,33-37,39-42,44-47,49-54H2,1-4H3,(H,89,90)/b38-32+,48-43+ |
| InChIKey |
HWXOXZDYTACPKF-BBHFZWEUSA-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 |
OCC1OC(OC2C(O)C(O)C(O)C(OC3OC(C%12)C(O)C(O)C3O)C2OP(O)(=O)OCC%10C%11)C(O)C(O)C1O.CCCCCCCCCCCCCCCCC(=O)O%10.CCCCCCCCCCCCC\C=C\C=C\C(=O)O%11.CCCCCCCCC(C)CCCCCCCCC(=O)O%12 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
