| SpectraBase Spectrum ID |
Ctn8otb9GAy |
| Name |
Ac3PIM2 18:1_18:2_18:0(methyl) |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Triacylated phosphatidylinositol dimannoside |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1464.923742265 u |
| Formula |
C76H137O24P |
| InChI |
InChI=1S/C76H137O24P/c1-5-8-11-14-17-19-21-23-25-27-29-31-33-39-44-49-60(78)92-53-57(95-62(80)51-46-41-34-32-30-28-26-24-22-20-18-15-12-9-6-2)54-94-101(90,91)100-74-72(98-75-70(88)65(83)63(81)58(52-77)96-75)68(86)67(85)69(87)73(74)99-76-71(89)66(84)64(82)59(97-76)55-93-61(79)50-45-40-36-35-38-43-48-56(4)47-42-37-16-13-10-7-3/h20,22,33,39,44,49,56-59,63-77,81-89H,5-19,21,23-32,34-38,40-43,45-48,50-55H2,1-4H3,(H,90,91)/b22-20-,39-33+,49-44+ |
| InChIKey |
QJKBCYLGEMRXFY-OKTXKYFWSA-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.CCCCCC\C=C/CCCCCCCCCC(=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 |
