| SpectraBase Spectrum ID |
1Ap3Sm0HjRL |
| Name |
Ac3PIM2 18:0(methyl)_18:2_16:0 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Triacylated phosphatidylinositol dimannoside |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1438.908092201 u |
| Formula |
C74H135O24P |
| InChI |
InChI=1S/C74H135O24P/c1-5-8-11-14-17-19-21-23-24-26-28-29-31-37-42-47-58(76)90-51-55(93-60(78)49-44-39-34-33-36-41-46-54(4)45-40-35-16-13-10-7-3)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)48-43-38-32-30-27-25-22-20-18-15-12-9-6-2/h31,37,42,47,54-57,61-75,79-87H,5-30,32-36,38-41,43-46,48-53H2,1-4H3,(H,88,89)/b37-31+,47-42+ |
| InChIKey |
JXGYUVHFBJGDCV-NMSVLGLHSA-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.CCCCCCCCC(C)CCCCCCCCC(=O)O%10.CCCCCCCCCCCCC\C=C\C=C\C(=O)O%11.CCCCCCCCCCCCCCCC(=O)O%12 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
