| SpectraBase Spectrum ID |
EG05rA1Rg3n |
| Name |
Ac3PIM2 18:2_16:1_18:0(methyl) |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Triacylated phosphatidylinositol dimannoside |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1436.892442137 u |
| Formula |
C74H133O24P |
| InChI |
InChI=1S/C74H133O24P/c1-5-8-11-14-17-19-21-23-24-26-28-30-32-39-44-49-60(78)93-55(51-90-58(76)47-42-37-31-29-27-25-22-20-18-15-12-9-6-2)52-92-99(88,89)98-72-70(96-73-68(86)63(81)61(79)56(50-75)94-73)66(84)65(83)67(85)71(72)97-74-69(87)64(82)62(80)57(95-74)53-91-59(77)48-43-38-34-33-36-41-46-54(4)45-40-35-16-13-10-7-3/h25,27,32,39,44,49,54-57,61-75,79-87H,5-24,26,28-31,33-38,40-43,45-48,50-53H2,1-4H3,(H,88,89)/b27-25-,39-32+,49-44+ |
| InChIKey |
JJFHPGQSWUUZQH-GLVFBSPESA-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.CCCCCCCCCCCCC\C=C\C=C\C(=O)O%10.CCCCCCCC\C=C/CCCCCC(=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 |
