| SpectraBase Spectrum ID |
6x43WDsc7B6 |
| Name |
Ac3PIM2 18:0(methyl)_18:2_15:0 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Triacylated phosphatidylinositol dimannoside |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1424.892442137 u |
| Formula |
C73H133O24P |
| InChI |
InChI=1S/C73H133O24P/c1-5-8-11-14-17-19-21-23-24-25-27-29-30-36-41-46-57(75)89-50-54(92-59(77)48-43-38-33-32-35-40-45-53(4)44-39-34-16-13-10-7-3)51-91-98(87,88)97-71-69(95-72-67(85)62(80)60(78)55(49-74)93-72)65(83)64(82)66(84)70(71)96-73-68(86)63(81)61(79)56(94-73)52-90-58(76)47-42-37-31-28-26-22-20-18-15-12-9-6-2/h30,36,41,46,53-56,60-74,78-86H,5-29,31-35,37-40,42-45,47-52H2,1-4H3,(H,87,88)/b36-30+,46-41+ |
| InChIKey |
RAKOORATORFOKG-RQZJEDOFSA-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.CCCCCCCCCCCCCCC(=O)O%12 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
